Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_dmso.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8646.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= 8648. 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 13-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=dmso) ---------------------------------------------------------------------- 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=21,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77797056 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00163 -24.79583 -24.78471 -19.22427 -14.49938 Alpha occ. eigenvalues -- -14.43419 -14.42815 -14.41838 -14.40171 -10.35602 Alpha occ. eigenvalues -- -10.35242 -10.34696 -10.34619 -10.33004 -10.31584 Alpha occ. eigenvalues -- -10.31575 -10.31209 -10.31075 -10.30859 -10.30429 Alpha occ. eigenvalues -- -10.29782 -10.29180 -10.29169 -10.29000 -10.28951 Alpha occ. eigenvalues -- -10.28342 -10.28207 -10.28082 -10.27935 -10.27723 Alpha occ. eigenvalues -- -10.25620 -8.06402 -6.02889 -6.02497 -6.02210 Alpha occ. eigenvalues -- -1.31131 -1.30603 -1.17007 -1.12258 -1.07044 Alpha occ. eigenvalues -- -1.00032 -0.99209 -0.96705 -0.96549 -0.92997 Alpha occ. eigenvalues -- -0.91084 -0.89722 -0.88461 -0.86095 -0.84966 Alpha occ. eigenvalues -- -0.83922 -0.82302 -0.81384 -0.75502 -0.73948 Alpha occ. eigenvalues -- -0.72398 -0.71109 -0.70564 -0.70315 -0.68179 Alpha occ. eigenvalues -- -0.67118 -0.66699 -0.63693 -0.63580 -0.61722 Alpha occ. eigenvalues -- -0.61222 -0.60811 -0.59482 -0.58944 -0.57470 Alpha occ. eigenvalues -- -0.56330 -0.55335 -0.55021 -0.54195 -0.53813 Alpha occ. eigenvalues -- -0.53247 -0.52976 -0.51995 -0.51396 -0.51231 Alpha occ. eigenvalues -- -0.50537 -0.50244 -0.50077 -0.49369 -0.49214 Alpha occ. eigenvalues -- -0.48559 -0.47676 -0.47267 -0.46716 -0.45250 Alpha occ. eigenvalues -- -0.44998 -0.44639 -0.44441 -0.43775 -0.43343 Alpha occ. eigenvalues -- -0.42733 -0.42582 -0.42107 -0.41200 -0.40602 Alpha occ. eigenvalues -- -0.40265 -0.39980 -0.36555 -0.35949 -0.35279 Alpha occ. eigenvalues -- -0.34962 -0.34692 -0.34467 -0.32797 -0.32304 Alpha occ. eigenvalues -- -0.32140 -0.29909 -0.28536 Alpha virt. eigenvalues -- -0.02151 0.01350 0.02461 0.03182 0.04461 Alpha virt. eigenvalues -- 0.05802 0.06161 0.08560 0.08675 0.10669 Alpha virt. eigenvalues -- 0.12933 0.13545 0.14810 0.15229 0.15763 Alpha virt. eigenvalues -- 0.16694 0.17371 0.18107 0.18330 0.18945 Alpha virt. eigenvalues -- 0.19941 0.20202 0.20455 0.20823 0.21506 Alpha virt. eigenvalues -- 0.21636 0.22288 0.22708 0.22864 0.23168 Alpha virt. eigenvalues -- 0.23828 0.24395 0.25238 0.25623 0.26342 Alpha virt. eigenvalues -- 0.27557 0.28054 0.28227 0.28882 0.30080 Alpha virt. eigenvalues -- 0.30191 0.31229 0.32037 0.32382 0.33344 Alpha virt. eigenvalues -- 0.34156 0.35192 0.35699 0.35979 0.37060 Alpha virt. eigenvalues -- 0.38124 0.38331 0.39494 0.40305 0.41672 Alpha virt. eigenvalues -- 0.42171 0.44050 0.44603 0.45213 0.45963 Alpha virt. eigenvalues -- 0.48661 0.49223 0.50097 0.51877 0.53112 Alpha virt. eigenvalues -- 0.54151 0.54650 0.54982 0.55836 0.56524 Alpha virt. eigenvalues -- 0.57064 0.57930 0.58301 0.58445 0.59308 Alpha virt. eigenvalues -- 0.59507 0.59982 0.60498 0.61369 0.61643 Alpha virt. eigenvalues -- 0.62057 0.62357 0.62715 0.63542 0.63722 Alpha virt. eigenvalues -- 0.63808 0.64252 0.64456 0.65044 0.65174 Alpha virt. eigenvalues -- 0.65583 0.65800 0.66187 0.67432 0.67847 Alpha virt. eigenvalues -- 0.68729 0.69168 0.70105 0.70624 0.70927 Alpha virt. eigenvalues -- 0.71142 0.71777 0.72222 0.73295 0.73968 Alpha virt. eigenvalues -- 0.75352 0.75688 0.75809 0.77075 0.77651 Alpha virt. eigenvalues -- 0.77966 0.79124 0.79563 0.80810 0.82020 Alpha virt. eigenvalues -- 0.82524 0.82892 0.83498 0.84051 0.84206 Alpha virt. eigenvalues -- 0.84718 0.84988 0.85176 0.85701 0.86823 Alpha virt. eigenvalues -- 0.87338 0.87367 0.87664 0.88200 0.89065 Alpha virt. eigenvalues -- 0.89231 0.89474 0.90165 0.90819 0.91546 Alpha virt. eigenvalues -- 0.92045 0.92353 0.92997 0.93382 0.94172 Alpha virt. eigenvalues -- 0.94565 0.94744 0.95786 0.96242 0.97137 Alpha virt. eigenvalues -- 0.97989 0.98161 0.99285 0.99785 1.00094 Alpha virt. eigenvalues -- 1.01093 1.02055 1.02331 1.03587 1.04213 Alpha virt. eigenvalues -- 1.05610 1.06492 1.07546 1.07683 1.08043 Alpha virt. eigenvalues -- 1.08922 1.10650 1.12506 1.14063 1.15661 Alpha virt. eigenvalues -- 1.16384 1.16817 1.17078 1.17714 1.18838 Alpha virt. eigenvalues -- 1.19764 1.20865 1.22309 1.23057 1.23845 Alpha virt. eigenvalues -- 1.25221 1.25883 1.26624 1.26980 1.28447 Alpha virt. eigenvalues -- 1.28982 1.29551 1.30746 1.33040 1.33757 Alpha virt. eigenvalues -- 1.34145 1.34859 1.35540 1.36998 1.38081 Alpha virt. eigenvalues -- 1.39831 1.39999 1.40741 1.42007 1.42122 Alpha virt. eigenvalues -- 1.43066 1.43275 1.44224 1.44724 1.45046 Alpha virt. eigenvalues -- 1.45234 1.46041 1.46871 1.47195 1.48758 Alpha virt. eigenvalues -- 1.49315 1.49783 1.50423 1.52104 1.53383 Alpha virt. eigenvalues -- 1.53591 1.54934 1.56163 1.56568 1.57147 Alpha virt. eigenvalues -- 1.57791 1.58749 1.58945 1.60254 1.60766 Alpha virt. eigenvalues -- 1.61689 1.63932 1.65736 1.66837 1.68930 Alpha virt. eigenvalues -- 1.70558 1.72975 1.73710 1.74457 1.76132 Alpha virt. eigenvalues -- 1.76584 1.80020 1.81859 1.82152 1.82866 Alpha virt. eigenvalues -- 1.83655 1.84386 1.84997 1.85984 1.86746 Alpha virt. eigenvalues -- 1.87194 1.87400 1.88747 1.89011 1.89986 Alpha virt. eigenvalues -- 1.90313 1.91142 1.92050 1.93185 1.93721 Alpha virt. eigenvalues -- 1.94117 1.94975 1.95561 1.96783 1.97835 Alpha virt. eigenvalues -- 1.98862 1.99022 2.00019 2.00589 2.00781 Alpha virt. eigenvalues -- 2.01141 2.01325 2.01851 2.02335 2.03443 Alpha virt. eigenvalues -- 2.03638 2.04028 2.04380 2.05175 2.05599 Alpha virt. eigenvalues -- 2.07480 2.07987 2.08976 2.10091 2.12081 Alpha virt. eigenvalues -- 2.12525 2.13632 2.13986 2.14242 2.15126 Alpha virt. eigenvalues -- 2.16486 2.17047 2.17554 2.18373 2.18605 Alpha virt. eigenvalues -- 2.18906 2.20761 2.21298 2.22464 2.22997 Alpha virt. eigenvalues -- 2.23821 2.25241 2.28206 2.29135 2.29919 Alpha virt. eigenvalues -- 2.30291 2.31295 2.31934 2.33735 2.34203 Alpha virt. eigenvalues -- 2.34797 2.35181 2.35996 2.36792 2.37261 Alpha virt. eigenvalues -- 2.37828 2.39117 2.39723 2.40061 2.40795 Alpha virt. eigenvalues -- 2.41800 2.42016 2.43244 2.43514 2.44350 Alpha virt. eigenvalues -- 2.46613 2.46696 2.47497 2.47634 2.48390 Alpha virt. eigenvalues -- 2.48492 2.50369 2.51262 2.52034 2.53162 Alpha virt. eigenvalues -- 2.54463 2.55763 2.56040 2.56618 2.57339 Alpha virt. eigenvalues -- 2.57846 2.58369 2.58938 2.60218 2.61057 Alpha virt. eigenvalues -- 2.62771 2.64411 2.64689 2.65085 2.66112 Alpha virt. eigenvalues -- 2.66414 2.67308 2.68705 2.69424 2.70087 Alpha virt. eigenvalues -- 2.70731 2.72070 2.72546 2.73038 2.73389 Alpha virt. eigenvalues -- 2.73811 2.76036 2.76274 2.77532 2.77895 Alpha virt. eigenvalues -- 2.79034 2.80585 2.81880 2.82588 2.83056 Alpha virt. eigenvalues -- 2.84873 2.85149 2.87274 2.88738 2.89207 Alpha virt. eigenvalues -- 2.90321 2.91046 2.92112 2.93703 2.95653 Alpha virt. eigenvalues -- 2.96869 2.98377 2.99131 3.00395 3.01687 Alpha virt. eigenvalues -- 3.03557 3.04473 3.09126 3.11124 3.13131 Alpha virt. eigenvalues -- 3.13344 3.14106 3.15302 3.15860 3.20125 Alpha virt. eigenvalues -- 3.21182 3.24946 3.25168 3.26901 3.28725 Alpha virt. eigenvalues -- 3.30372 3.32223 3.33360 3.36508 3.40361 Alpha virt. eigenvalues -- 3.43258 3.44137 3.45854 3.47141 3.53215 Alpha virt. eigenvalues -- 3.54270 3.55131 3.55690 3.56472 3.58722 Alpha virt. eigenvalues -- 3.59654 3.63829 3.65264 3.83325 3.86999 Alpha virt. eigenvalues -- 3.91409 4.01795 4.09466 4.11338 4.11760 Alpha virt. eigenvalues -- 4.15748 4.16737 4.18996 4.20767 4.21057 Alpha virt. eigenvalues -- 4.24405 4.28480 4.30549 4.32615 4.36657 Alpha virt. eigenvalues -- 4.39388 4.43834 4.46273 4.48687 4.49964 Alpha virt. eigenvalues -- 4.51214 4.53397 4.59012 4.69756 4.70440 Alpha virt. eigenvalues -- 4.74186 4.81836 4.92632 4.97610 5.36585 Alpha virt. eigenvalues -- 5.80580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.316791 -0.000075 0.000000 -0.000371 -0.000009 -0.000003 2 F -0.000075 9.092254 0.000000 0.000020 -0.000013 -0.000001 3 F 0.000000 0.000000 9.081308 0.000000 -0.000000 -0.000000 4 O -0.000371 0.000020 0.000000 8.230257 -0.002635 0.002732 5 N -0.000009 -0.000013 -0.000000 -0.002635 6.656688 0.301739 6 N -0.000003 -0.000001 -0.000000 0.002732 0.301739 6.754316 7 N -0.000000 -0.000000 0.000000 -0.000063 -0.077105 -0.069256 8 N -0.085118 -0.000000 0.000000 -0.016419 -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 0.000364 -0.118931 0.492139 11 C 0.000000 -0.000001 -0.000001 0.000775 0.399993 -0.104025 12 C 0.001313 -0.007803 0.000000 -0.058271 0.251878 -0.050987 13 C 0.001261 0.002621 -0.000030 0.234012 -0.050074 -0.002417 14 C -0.053698 -0.008442 0.000000 -0.046315 0.003771 0.000005 15 C 0.000122 -0.000117 -0.000000 -0.006606 -0.000089 0.000000 16 C 0.322307 0.000296 -0.000000 -0.009890 0.000084 -0.000049 17 C 0.311032 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.073625 0.000000 0.000000 0.000439 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004196 0.000000 0.000000 0.000081 -0.000000 -0.000004 21 C 0.000244 -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 -0.000192 -0.063532 0.003562 -0.050116 -0.003890 -0.000023 27 C 0.000003 0.002794 -0.040552 -0.007612 0.000822 0.000019 28 C 0.000000 -0.000053 0.298740 0.000859 -0.000009 0.000001 29 C 0.000000 0.002795 -0.045472 -0.000003 0.000012 0.000000 30 C -0.000001 -0.043970 0.003294 -0.000065 -0.000001 0.000001 31 C -0.000029 0.288452 0.000111 0.003085 -0.001012 -0.000016 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005364 -0.047739 33 H -0.000000 -0.000090 -0.000000 0.000028 -0.042661 0.003504 34 H 0.000981 0.000001 0.000000 0.286317 -0.000786 0.003325 35 H -0.002293 0.017206 0.000000 0.003555 0.000012 -0.000002 36 H -0.028491 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000033 -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 0.000080 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000998 0.016884 -0.000031 0.000004 42 H -0.000000 -0.000018 -0.001185 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000026 -0.000017 0.000000 0.000000 0.000000 44 H 0.000099 0.016011 -0.000000 0.003307 -0.031622 0.002924 45 H -0.000858 0.000137 -0.000000 -0.002273 -0.033993 0.004930 46 H 0.000132 -0.000005 0.000000 0.012173 -0.000002 -0.000000 47 H 0.002910 -0.000002 0.000000 0.000182 0.000001 0.000000 48 H -0.000240 0.000051 -0.000000 0.000037 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085118 -0.000000 -0.000000 0.000000 0.001313 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007803 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000063 -0.016419 -0.000000 0.000364 0.000775 -0.058271 5 N -0.077105 -0.000002 -0.000000 -0.118931 0.399993 0.251878 6 N -0.069256 -0.000052 -0.000000 0.492139 -0.104025 -0.050987 7 N 6.722305 0.000000 0.000000 0.466591 0.522804 0.005754 8 N 0.000000 6.922763 -0.000000 0.000000 -0.000003 -0.005915 9 N 0.000000 -0.000000 6.658906 -0.000000 -0.000000 0.000000 10 C 0.466591 0.000000 -0.000000 4.666441 -0.118051 0.007654 11 C 0.522804 -0.000003 -0.000000 -0.118051 4.662607 -0.037457 12 C 0.005754 -0.005915 0.000000 0.007654 -0.037457 5.022484 13 C 0.000032 -0.002684 -0.000000 0.000279 -0.003928 0.341539 14 C 0.000000 -0.058311 0.000000 0.000005 0.000121 -0.065644 15 C 0.000000 -0.005086 -0.000000 -0.000000 -0.000000 0.004875 16 C -0.000000 0.427965 0.000000 0.000001 -0.000009 -0.008151 17 C 0.000000 -0.101054 -0.000000 0.000000 0.000000 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-0.000032 35 H 0.000002 0.000903 0.000139 0.004904 -0.003088 -0.003449 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 0.000061 0.000003 0.000003 42 H -0.005362 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550546 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.547541 -0.020663 -0.000012 -0.000000 -0.000006 45 H -0.000000 -0.020663 0.544094 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000012 -0.000010 0.569274 -0.027463 -0.026267 47 H -0.000000 -0.000000 -0.000003 -0.027463 0.576358 -0.026632 48 H -0.000000 -0.000006 -0.000004 -0.026267 -0.026632 0.571132 Mulliken charges: 1 1 S 0.283524 2 F -0.298476 3 F -0.298760 4 O -0.594410 5 N -0.257501 6 N -0.291059 7 N -0.499509 8 N -0.509252 9 N -0.499267 10 C 0.196316 11 C 0.273599 12 C -0.076874 13 C 0.268700 14 C -0.120677 15 C -0.309934 16 C 0.085739 17 C -0.342693 18 C 0.254357 19 C 0.235216 20 C 0.096111 21 C -0.134785 22 C -0.093620 23 C 0.079575 24 C -0.090349 25 C -0.125914 26 C -0.011442 27 C -0.163417 28 C 0.344274 29 C -0.148643 30 C -0.137652 31 C 0.304879 32 H 0.132131 33 H 0.160109 34 H 0.337100 35 H 0.135456 36 H 0.176145 37 H 0.128090 38 H 0.139818 39 H 0.138794 40 H 0.133317 41 H 0.141546 42 H 0.136222 43 H 0.139499 44 H 0.154958 45 H 0.154060 46 H 0.127494 47 H 0.122445 48 H 0.124759 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.283524 2 F -0.298476 3 F -0.298760 4 O -0.257310 5 N -0.257501 6 N -0.291059 7 N -0.499509 8 N -0.509252 9 N -0.499267 10 C 0.328447 11 C 0.433709 12 C 0.232143 13 C 0.268700 14 C 0.014779 15 C 0.064765 16 C 0.085739 17 C -0.166548 18 C 0.254357 19 C 0.235216 20 C 0.096111 21 C -0.006695 22 C 0.046198 23 C 0.079575 24 C 0.048444 25 C 0.007403 26 C -0.011442 27 C -0.021870 28 C 0.344274 29 C -0.012420 30 C 0.001847 31 C 0.304879 Electronic spatial extent (au): = 99887.5974 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9772 Y= 0.8906 Z= -3.1600 Tot= 11.4576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.2751 YY= -188.6474 ZZ= -231.1842 XY= -89.6183 XZ= -83.3187 YZ= -7.2461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4271 YY= 18.0549 ZZ= -24.4820 XY= -89.6183 XZ= -83.3187 YZ= -7.2461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.7441 YYY= -4961.1770 ZZZ= -3872.8161 XYY= -931.4844 XXY= -1673.9283 XXZ= -1205.5188 XZZ= -937.8698 YZZ= -1554.4263 YYZ= -1188.7542 XYZ= -518.2140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4093.1053 YYYY= -91179.6398 ZZZZ= -58527.7301 XXXY= -2159.4892 XXXZ= -2772.0485 YYYX= -10950.6537 YYYZ= -26786.1880 ZZZX= -11819.7583 ZZZY= -23825.0328 XXYY= -16089.6302 XXZZ= -10801.8312 YYZZ= -21536.0513 XXYZ= -8439.2910 YYXZ= -4627.2444 ZZXY= -5048.1160 N-N= 3.121864083636D+03 E-N=-1.044414202999D+04 KE= 1.781628878539D+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 0.001098377 -0.000609457 0.000590664 2 9 0.001423925 -0.000444577 -0.000673134 3 9 0.003163423 -0.000960403 -0.001717642 4 8 0.003713754 0.000038040 0.000911941 5 7 0.001567996 0.002282117 -0.002178949 6 7 0.000812525 0.001377995 -0.001249275 7 7 0.003044409 0.000123405 0.001364846 8 7 0.002267513 0.000186441 -0.000634748 9 7 0.001232096 -0.000638713 0.001034791 10 6 0.002642183 0.000121405 0.001755415 11 6 -0.005641294 -0.002888836 -0.000287808 12 6 -0.002935654 -0.001102091 -0.000205672 13 6 -0.002466546 0.000811545 -0.000996332 14 6 -0.000047938 0.000415583 0.000133885 15 6 0.000186274 0.000229988 -0.000195939 16 6 -0.001966313 0.000503400 0.000233929 17 6 -0.000108559 -0.000027465 -0.000130825 18 6 -0.000538462 0.000295669 -0.000076396 19 6 -0.001820962 0.001014651 -0.001694465 20 6 -0.000402850 0.000018452 -0.000279020 21 6 -0.000797268 0.000528781 0.000938111 22 6 -0.000182869 -0.000070433 0.001509203 23 6 -0.000299251 0.000159002 -0.000200562 24 6 0.001658018 -0.000581638 -0.000791415 25 6 0.000580342 -0.000096501 -0.000266715 26 6 -0.000175227 0.000232967 0.000484274 27 6 0.000592225 0.000204188 -0.000460290 28 6 -0.003805094 0.001080122 0.002304539 29 6 0.000503524 -0.000139313 -0.000326617 30 6 -0.000147002 0.000022242 0.000024363 31 6 -0.001026742 0.000332878 0.000504013 32 1 0.000368121 0.000016108 0.000258886 33 1 -0.000303091 -0.000122855 0.000352283 34 1 -0.001833609 -0.001562065 0.000670517 35 1 0.000402032 -0.000360974 0.000150752 36 1 -0.000402504 0.000172520 0.000066254 37 1 0.000230976 -0.000346191 0.000140017 38 1 -0.000550711 0.000228611 -0.000151297 39 1 -0.000135175 0.000029382 -0.000462191 40 1 0.000335560 -0.000312730 0.000100593 41 1 -0.000063167 -0.000186666 -0.000496842 42 1 -0.000391632 0.000167779 -0.000049104 43 1 0.000240663 -0.000019375 -0.000216801 44 1 0.000513991 -0.000226423 0.000523770 45 1 -0.000495626 0.000226733 -0.000366511 46 1 -0.000046121 -0.000443335 0.000072408 47 1 0.000232174 0.000355987 0.000040528 48 1 -0.000226432 -0.000035949 -0.000057430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005641294 RMS 0.001154785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004884593 RMS 0.000731807 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=-8.33004310D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05565227 RMS(Int)= 0.00060633 Iteration 2 RMS(Cart)= 0.00104368 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00060 0.00000 -0.00191 -0.00191 3.28277 R2 3.25005 -0.00083 0.00000 -0.00263 -0.00263 3.24742 R3 2.56806 -0.00162 0.00000 -0.00305 -0.00305 2.56501 R4 2.53473 0.00371 0.00000 0.00651 0.00651 2.54124 R5 2.65062 0.00266 0.00000 0.00589 0.00589 2.65650 R6 1.84008 0.00142 0.00000 0.00269 0.00269 1.84277 R7 2.55446 0.00176 0.00000 0.00287 0.00287 2.55733 R8 2.54578 -0.00310 0.00000 -0.00578 -0.00578 2.54000 R9 2.72961 0.00261 0.00000 0.00667 0.00667 2.73628 R10 2.48877 0.00030 0.00000 0.00052 0.00053 2.48930 R11 2.56688 0.00014 0.00000 0.00062 0.00062 2.56750 R12 2.48499 0.00488 0.00000 0.00788 0.00788 2.49286 R13 2.45441 0.00092 0.00000 0.00142 0.00143 2.45584 R14 2.61004 0.00053 0.00000 0.00118 0.00118 2.61122 R15 2.18581 0.00173 0.00000 0.00133 0.00133 2.18714 R16 2.04193 0.00045 0.00000 0.00125 0.00125 2.04317 R17 2.04214 -0.00014 0.00000 -0.00039 -0.00039 2.04175 R18 2.93377 -0.00017 0.00000 -0.00061 -0.00061 2.93316 R19 2.06095 -0.00066 0.00000 -0.00190 -0.00190 2.05905 R20 2.05937 -0.00034 0.00000 -0.00097 -0.00097 2.05840 R21 2.95536 -0.00092 0.00000 -0.00345 -0.00345 2.95191 R22 2.88256 0.00070 0.00000 0.00234 0.00234 2.88490 R23 2.90065 -0.00000 0.00000 -0.00001 -0.00001 2.90064 R24 2.84695 -0.00022 0.00000 -0.00069 -0.00069 2.84626 R25 2.06457 -0.00056 0.00000 -0.00161 -0.00161 2.06296 R26 2.06145 0.00021 0.00000 0.00061 0.00061 2.06206 R27 2.06412 -0.00038 0.00000 -0.00110 -0.00110 2.06302 R28 2.06228 0.00005 0.00000 0.00014 0.00014 2.06242 R29 2.57674 0.00015 0.00000 0.00026 0.00026 2.57700 R30 2.03909 0.00022 0.00000 0.00062 0.00062 2.03972 R31 2.78484 -0.00015 0.00000 -0.00041 -0.00041 2.78443 R32 2.71176 -0.00096 0.00000 -0.00237 -0.00237 2.70939 R33 2.64196 0.00105 0.00000 0.00229 0.00229 2.64425 R34 2.64039 0.00127 0.00000 0.00273 0.00273 2.64312 R35 2.61446 -0.00022 0.00000 -0.00045 -0.00045 2.61400 R36 2.04912 -0.00028 0.00000 -0.00078 -0.00078 2.04835 R37 2.64078 0.00105 0.00000 0.00229 0.00229 2.64307 R38 2.04817 -0.00006 0.00000 -0.00017 -0.00017 2.04799 R39 2.63924 0.00085 0.00000 0.00183 0.00183 2.64107 R40 2.61636 -0.00036 0.00000 -0.00075 -0.00075 2.61560 R41 2.04822 0.00004 0.00000 0.00012 0.00012 2.04833 R42 2.04636 -0.00005 0.00000 -0.00014 -0.00014 2.04621 R43 2.63086 0.00061 0.00000 0.00133 0.00133 2.63218 R44 2.63138 0.00004 0.00000 0.00012 0.00012 2.63149 R45 2.61581 -0.00023 0.00000 -0.00050 -0.00049 2.61531 R46 2.04351 -0.00014 0.00000 -0.00039 -0.00039 2.04312 R47 2.61453 -0.00019 0.00000 -0.00042 -0.00042 2.61411 R48 2.62480 -0.00024 0.00000 -0.00054 -0.00054 2.62426 R49 2.04683 0.00006 0.00000 0.00016 0.00016 2.04699 R50 2.61140 0.00024 0.00000 0.00050 0.00050 2.61189 R51 2.04747 -0.00011 0.00000 -0.00030 -0.00030 2.04717 A1 1.56052 0.00035 0.00000 0.00087 0.00088 1.56140 A2 1.87404 -0.00183 0.00000 -0.01139 -0.01139 1.86265 A3 1.90944 -0.00045 0.00000 -0.00268 -0.00268 1.90676 A4 2.10201 0.00174 0.00000 0.00739 0.00739 2.10940 A5 2.27093 -0.00129 0.00000 -0.00469 -0.00469 2.26625 A6 1.78823 0.00227 0.00000 0.00837 0.00837 1.79660 A7 1.78706 0.00086 0.00000 0.00531 0.00531 1.79236 A8 1.96226 -0.00101 0.00000 -0.00350 -0.00349 1.95877 A9 2.01023 -0.00232 0.00000 -0.00954 -0.00954 2.00070 A10 2.12337 0.00113 0.00000 0.00462 0.00462 2.12799 A11 2.14956 0.00118 0.00000 0.00493 0.00493 2.15448 A12 1.92981 -0.00036 0.00000 -0.00145 -0.00145 1.92835 A13 2.14564 -0.00022 0.00000 -0.00173 -0.00173 2.14392 A14 2.20772 0.00057 0.00000 0.00316 0.00316 2.21088 A15 1.96745 -0.00099 0.00000 -0.00408 -0.00409 1.96336 A16 1.90700 -0.00013 0.00000 -0.00410 -0.00411 1.90289 A17 1.84983 0.00078 0.00000 0.00738 0.00738 1.85721 A18 1.92221 0.00064 0.00000 0.00232 0.00231 1.92452 A19 1.91647 0.00009 0.00000 0.00176 0.00176 1.91823 A20 1.89859 -0.00039 0.00000 -0.00320 -0.00319 1.89540 A21 1.92119 0.00000 0.00000 -0.00369 -0.00374 1.91745 A22 1.92370 -0.00083 0.00000 -0.00864 -0.00869 1.91501 A23 1.86440 0.00068 0.00000 0.00910 0.00912 1.87352 A24 1.91516 -0.00006 0.00000 -0.00376 -0.00380 1.91136 A25 1.91163 -0.00040 0.00000 0.00048 0.00049 1.91212 A26 1.92723 0.00063 0.00000 0.00684 0.00686 1.93408 A27 1.94406 0.00054 0.00000 0.00109 0.00106 1.94513 A28 1.93430 -0.00149 0.00000 -0.01163 -0.01163 1.92268 A29 1.88282 0.00044 0.00000 0.00531 0.00532 1.88814 A30 1.90901 0.00060 0.00000 0.00105 0.00103 1.91004 A31 1.90382 -0.00047 0.00000 0.00044 0.00043 1.90425 A32 1.88862 0.00037 0.00000 0.00405 0.00406 1.89268 A33 1.91899 0.00045 0.00000 0.00362 0.00361 1.92260 A34 1.93020 -0.00044 0.00000 -0.00394 -0.00394 1.92626 A35 1.93257 0.00010 0.00000 0.00103 0.00102 1.93359 A36 1.89841 -0.00011 0.00000 -0.00153 -0.00152 1.89689 A37 1.89325 -0.00002 0.00000 0.00227 0.00225 1.89550 A38 1.88953 0.00001 0.00000 -0.00144 -0.00145 1.88808 A39 1.98287 0.00032 0.00000 0.00152 0.00151 1.98438 A40 2.13324 0.00121 0.00000 0.00482 0.00480 2.13804 A41 2.16676 -0.00153 0.00000 -0.00608 -0.00610 2.16067 A42 1.92869 -0.00017 0.00000 -0.00105 -0.00106 1.92763 A43 2.11296 -0.00029 0.00000 -0.00176 -0.00177 2.11120 A44 2.24124 0.00046 0.00000 0.00291 0.00291 2.24415 A45 1.99036 0.00051 0.00000 0.00216 0.00216 1.99252 A46 2.08556 -0.00016 0.00000 -0.00069 -0.00069 2.08487 A47 2.20715 -0.00035 0.00000 -0.00143 -0.00144 2.20572 A48 2.11470 -0.00040 0.00000 -0.00165 -0.00165 2.11305 A49 2.09345 -0.00010 0.00000 -0.00047 -0.00047 2.09298 A50 2.07503 0.00050 0.00000 0.00213 0.00213 2.07716 A51 2.10851 -0.00032 0.00000 -0.00128 -0.00128 2.10724 A52 2.09567 0.00046 0.00000 0.00250 0.00250 2.09817 A53 2.07882 -0.00013 0.00000 -0.00117 -0.00117 2.07765 A54 2.09188 -0.00058 0.00000 -0.00240 -0.00240 2.08948 A55 2.10216 -0.00034 0.00000 -0.00267 -0.00267 2.09949 A56 2.08910 0.00091 0.00000 0.00508 0.00508 2.09418 A57 2.09458 -0.00043 0.00000 -0.00179 -0.00179 2.09279 A58 2.09797 -0.00081 0.00000 -0.00330 -0.00330 2.09467 A59 2.09063 0.00123 0.00000 0.00509 0.00509 2.09572 A60 2.09347 -0.00089 0.00000 -0.00388 -0.00388 2.08959 A61 2.08903 0.00093 0.00000 0.00495 0.00495 2.09399 A62 2.10068 -0.00004 0.00000 -0.00108 -0.00108 2.09960 A63 2.10678 0.00005 0.00000 0.00034 0.00034 2.10712 A64 2.08043 0.00044 0.00000 0.00268 0.00268 2.08312 A65 2.09596 -0.00048 0.00000 -0.00304 -0.00304 2.09292 A66 2.10358 0.00095 0.00000 0.00373 0.00373 2.10731 A67 2.13583 -0.00032 0.00000 -0.00135 -0.00136 2.13448 A68 2.04359 -0.00063 0.00000 -0.00234 -0.00234 2.04125 A69 2.09236 0.00004 0.00000 0.00023 0.00023 2.09259 A70 2.08746 0.00038 0.00000 0.00237 0.00236 2.08982 A71 2.10334 -0.00041 0.00000 -0.00256 -0.00256 2.10077 A72 2.07182 -0.00063 0.00000 -0.00246 -0.00246 2.06936 A73 2.07422 0.00014 0.00000 0.00058 0.00058 2.07480 A74 2.13715 0.00049 0.00000 0.00187 0.00188 2.13902 A75 2.06415 -0.00035 0.00000 -0.00171 -0.00171 2.06243 A76 2.09424 0.00061 0.00000 0.00354 0.00354 2.09778 A77 2.12480 -0.00026 0.00000 -0.00183 -0.00183 2.12297 A78 2.07865 0.00007 0.00000 0.00029 0.00029 2.07894 A79 2.12529 -0.00034 0.00000 -0.00208 -0.00208 2.12321 A80 2.07925 0.00028 0.00000 0.00179 0.00179 2.08104 A81 2.07981 -0.00044 0.00000 -0.00183 -0.00184 2.07797 A82 2.05290 0.00006 0.00000 0.00016 0.00016 2.05306 A83 2.15047 0.00039 0.00000 0.00167 0.00167 2.15214 A84 3.13959 0.00013 0.00000 0.00759 0.00759 3.14719 A85 3.14457 -0.00015 0.00000 -0.00884 -0.00884 3.13573 D1 -0.00123 -0.00003 0.00000 -0.00287 -0.00288 -0.00411 D2 3.11466 0.00009 0.00000 0.00806 0.00811 3.12277 D3 0.00742 0.00002 0.00000 0.00175 0.00175 0.00917 D4 -3.11022 -0.00007 0.00000 -0.00227 -0.00226 -3.11248 D5 1.17304 0.00088 0.00000 0.05507 0.05509 1.22812 D6 -0.94187 0.00149 0.00000 0.06779 0.06776 -0.87411 D7 -3.03606 0.00080 0.00000 0.05894 0.05895 -2.97711 D8 0.00367 0.00000 0.00000 -0.00023 -0.00023 0.00344 D9 3.10638 -0.00003 0.00000 0.00016 0.00016 3.10654 D10 -0.00550 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-0.00178 0.00958 D29 3.13798 0.00003 0.00000 0.00098 0.00098 3.13896 D30 0.87194 0.00099 0.00000 0.06419 0.06419 0.93613 D31 2.99195 -0.00009 0.00000 0.04862 0.04862 3.04057 D32 -1.17297 0.00039 0.00000 0.05501 0.05501 -1.11797 D33 3.00668 0.00059 0.00000 0.05773 0.05773 3.06441 D34 -1.15650 -0.00048 0.00000 0.04216 0.04216 -1.11434 D35 0.96176 -0.00000 0.00000 0.04855 0.04855 1.01030 D36 -1.18614 0.00057 0.00000 0.05634 0.05634 -1.12980 D37 0.93387 -0.00050 0.00000 0.04078 0.04078 0.97464 D38 3.05213 -0.00002 0.00000 0.04716 0.04716 3.09929 D39 -1.03220 -0.00053 0.00000 -0.02807 -0.02805 -1.06025 D40 1.09747 -0.00042 0.00000 -0.03411 -0.03408 1.06339 D41 -3.12107 -0.00056 0.00000 -0.03263 -0.03261 3.12951 D42 3.13249 0.00005 0.00000 -0.01546 -0.01547 3.11702 D43 -1.02102 0.00015 0.00000 -0.02150 -0.02150 -1.04253 D44 1.04362 0.00002 0.00000 -0.02002 -0.02004 1.02358 D45 1.02362 0.00018 0.00000 -0.01799 -0.01800 1.00562 D46 -3.12989 0.00029 0.00000 -0.02403 -0.02403 3.12926 D47 -1.06524 0.00015 0.00000 -0.02255 -0.02257 -1.08781 D48 -0.02402 -0.00000 0.00000 0.02429 0.02431 0.00029 D49 3.13876 -0.00003 0.00000 0.02213 0.02214 -3.12228 D50 2.05626 0.00017 0.00000 0.02539 0.02539 2.08165 D51 -1.06414 0.00015 0.00000 0.02322 0.02322 -1.04091 D52 -2.11596 0.00024 0.00000 0.02538 0.02536 -2.09059 D53 1.04683 0.00021 0.00000 0.02322 0.02320 1.07003 D54 0.99416 -0.00039 0.00000 0.00221 0.00221 0.99637 D55 3.09096 -0.00051 0.00000 0.00013 0.00012 3.09108 D56 -1.09771 -0.00072 0.00000 -0.00359 -0.00360 -1.10131 D57 -1.15008 0.00072 0.00000 0.01548 0.01549 -1.13458 D58 0.94672 0.00060 0.00000 0.01340 0.01340 0.96012 D59 3.04123 0.00039 0.00000 0.00968 0.00969 3.05092 D60 3.07053 0.00019 0.00000 0.00972 0.00973 3.08026 D61 -1.11585 0.00007 0.00000 0.00764 0.00764 -1.10822 D62 0.97866 -0.00014 0.00000 0.00392 0.00392 0.98258 D63 2.37697 0.00009 0.00000 0.02733 0.02732 2.40429 D64 -0.79307 0.00025 0.00000 0.03957 0.03956 -0.75351 D65 -1.75618 0.00018 0.00000 0.02163 0.02164 -1.73454 D66 1.35696 0.00035 0.00000 0.03388 0.03388 1.39085 D67 0.31586 0.00018 0.00000 0.02512 0.02512 0.34098 D68 -2.85418 0.00035 0.00000 0.03736 0.03736 -2.81682 D69 -0.01204 -0.00002 0.00000 -0.00043 -0.00043 -0.01247 D70 -3.13743 -0.00006 0.00000 -0.00342 -0.00343 -3.14086 D71 3.10336 0.00007 0.00000 0.00388 0.00389 3.10725 D72 -0.02203 0.00002 0.00000 0.00089 0.00089 -0.02114 D73 2.84289 -0.00002 0.00000 -0.00044 -0.00044 2.84245 D74 -0.30290 0.00002 0.00000 0.00152 0.00152 -0.30139 D75 -0.31570 0.00003 0.00000 0.00272 0.00272 -0.31298 D76 2.82169 0.00007 0.00000 0.00468 0.00468 2.82637 D77 3.12498 0.00006 0.00000 0.00282 0.00282 3.12781 D78 -0.03731 0.00013 0.00000 0.00596 0.00596 -0.03135 D79 -0.01245 0.00002 0.00000 0.00089 0.00089 -0.01156 D80 3.10844 0.00009 0.00000 0.00403 0.00403 3.11246 D81 -3.12799 -0.00007 0.00000 -0.00315 -0.00315 -3.13114 D82 0.00774 -0.00010 0.00000 -0.00481 -0.00481 0.00293 D83 0.00950 -0.00003 0.00000 -0.00125 -0.00125 0.00825 D84 -3.13796 -0.00007 0.00000 -0.00291 -0.00291 -3.14086 D85 0.00644 0.00001 0.00000 0.00046 0.00046 0.00690 D86 3.13831 0.00003 0.00000 0.00128 0.00128 3.13959 D87 -3.11464 -0.00007 0.00000 -0.00269 -0.00269 -3.11733 D88 0.01723 -0.00004 0.00000 -0.00186 -0.00186 0.01536 D89 3.14143 -0.00004 0.00000 -0.00157 -0.00157 3.13986 D90 0.00265 -0.00003 0.00000 -0.00147 -0.00147 0.00118 D91 0.00949 -0.00005 0.00000 -0.00234 -0.00234 0.00714 D92 -3.12929 -0.00005 0.00000 -0.00225 -0.00225 -3.13154 D93 3.13886 0.00003 0.00000 0.00121 0.00121 3.14007 D94 -0.00076 0.00006 0.00000 0.00285 0.00285 0.00209 D95 -0.00556 0.00002 0.00000 0.00112 0.00112 -0.00444 D96 3.13800 0.00006 0.00000 0.00276 0.00276 3.14077 D97 -0.00059 0.00001 0.00000 0.00025 0.00025 -0.00035 D98 -3.13627 0.00004 0.00000 0.00190 0.00190 -3.13437 D99 3.13901 -0.00003 0.00000 -0.00140 -0.00139 3.13762 D100 0.00334 0.00001 0.00000 0.00026 0.00026 0.00359 D101 -3.12329 -0.00003 0.00000 -0.00185 -0.00185 -3.12514 D102 0.01154 0.00012 0.00000 0.00461 0.00461 0.01615 D103 -0.00180 -0.00000 0.00000 0.00021 0.00021 -0.00159 D104 3.13303 0.00015 0.00000 0.00666 0.00667 3.13970 D105 -0.01582 0.00009 0.00000 0.00391 0.00390 -0.01192 D106 3.12174 0.00005 0.00000 0.00196 0.00196 3.12370 D107 -3.13691 0.00004 0.00000 0.00175 0.00175 -3.13516 D108 0.00066 0.00000 0.00000 -0.00020 -0.00020 0.00046 D109 -3.13993 -0.00003 0.00000 -0.00139 -0.00139 -3.14131 D110 0.00179 -0.00000 0.00000 -0.00017 -0.00017 0.00162 D111 0.00849 -0.00018 0.00000 -0.00792 -0.00791 0.00058 D112 -3.13298 -0.00015 0.00000 -0.00670 -0.00669 -3.13968 D113 3.14122 0.00004 0.00000 0.00132 0.00132 -3.14064 D114 -0.00179 0.00005 0.00000 0.00187 0.00188 0.00008 D115 -0.00049 0.00000 0.00000 0.00010 0.00010 -0.00039 D116 3.13968 0.00001 0.00000 0.00065 0.00066 3.14033 D117 -0.00068 -0.00000 0.00000 -0.00008 -0.00008 -0.00076 D118 -3.14119 -0.00002 0.00000 -0.00082 -0.00082 3.14117 D119 -3.14083 -0.00002 0.00000 -0.00065 -0.00065 -3.14148 D120 0.00184 -0.00003 0.00000 -0.00139 -0.00139 0.00045 D121 3.13822 -0.00004 0.00000 -0.00179 -0.00179 3.13643 D122 0.00060 0.00000 0.00000 0.00014 0.00014 0.00073 D123 -0.00442 -0.00003 0.00000 -0.00107 -0.00107 -0.00549 D124 3.14114 0.00002 0.00000 0.00086 0.00086 -3.14119 Item Value Threshold Converged? Maximum Force 0.004885 0.000002 NO RMS Force 0.000732 0.000001 NO Maximum Displacement 0.227342 0.000006 NO RMS Displacement 0.055635 0.000004 NO Predicted change in Energy=-4.387716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998533 7.884275 6.660232 2 9 0 -1.966370 10.866130 2.833430 3 9 0 2.366552 9.355943 -0.043999 4 8 0 1.046445 8.387276 4.476892 5 7 0 1.110315 11.164904 5.106681 6 7 0 2.110749 10.883966 5.973618 7 7 0 2.725224 12.545088 4.582167 8 7 0 -0.500875 7.384688 6.477522 9 7 0 3.815725 4.333944 11.972400 10 6 0 3.052849 11.735142 5.622651 11 6 0 1.500015 12.155780 4.286358 12 6 0 -0.123319 10.406987 5.125294 13 6 0 -0.078506 9.176407 4.180377 14 6 0 -1.378877 8.330440 4.363349 15 6 0 -1.396762 7.118014 3.422192 16 6 0 -1.495644 7.859787 5.789328 17 6 0 -2.202066 7.202132 8.021640 18 6 0 -0.878925 7.010554 7.752852 19 6 0 3.018422 4.785926 11.265602 20 6 0 0.126531 6.446547 8.670473 21 6 0 -0.107022 6.386164 10.048798 22 6 0 0.834946 5.840434 10.902211 23 6 0 2.038334 5.350474 10.384496 24 6 0 2.287218 5.413972 9.010708 25 6 0 1.336093 5.958545 8.165380 26 6 0 0.063734 9.646854 2.735033 27 6 0 1.168420 9.277144 1.971402 28 6 0 1.289390 9.729595 0.669092 29 6 0 0.347348 10.550616 0.075730 30 6 0 -0.758572 10.928372 0.825879 31 6 0 -0.876734 10.473493 2.125676 32 1 0 4.004158 11.778169 6.134662 33 1 0 0.865431 12.556740 3.509248 34 1 0 0.876045 7.969338 5.341310 35 1 0 -2.235244 8.969340 4.139316 36 1 0 -2.746760 6.966566 8.923227 37 1 0 -1.026055 6.783263 10.464266 38 1 0 0.647366 5.798992 11.968802 39 1 0 3.220695 5.034482 8.611314 40 1 0 1.522885 6.003166 7.099739 41 1 0 1.927309 8.637735 2.400563 42 1 0 0.481110 10.883268 -0.946432 43 1 0 -1.530196 11.569852 0.417622 44 1 0 -0.948043 11.063947 4.850587 45 1 0 -0.267836 10.079561 6.154076 46 1 0 -0.513594 6.499285 3.589217 47 1 0 -2.287141 6.511930 3.600240 48 1 0 -1.405599 7.437782 2.378740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959963 0.000000 3 F 8.711868 5.416131 0.000000 4 O 4.624049 4.233525 4.808269 0.000000 5 N 5.482580 3.837047 5.601783 2.848847 0.000000 6 N 5.964424 5.146260 6.213856 3.099419 1.353282 7 N 7.668307 5.280912 5.630337 4.485174 2.188139 8 N 2.553676 5.248573 7.391767 2.720644 4.331879 9 N 9.341204 12.634194 13.103985 8.959970 10.055812 10 C 7.247411 5.807537 6.184053 4.067755 2.089218 11 C 6.642135 3.973666 5.228954 3.800480 1.344110 12 C 4.121525 2.976624 5.833159 2.422397 1.447977 13 C 4.042999 2.869401 4.884250 1.405760 2.495086 14 C 2.845701 3.019192 5.874063 2.428644 3.844842 15 C 3.692929 3.836596 5.584383 2.948335 5.049778 16 C 1.737167 4.242288 7.154211 2.909115 4.263898 17 C 1.718462 6.355939 9.516602 4.952033 5.930634 18 C 2.539674 6.344188 8.764979 4.041575 5.312054 19 C 8.186144 11.529031 12.215444 7.933789 9.069980 20 C 3.984239 7.614724 9.456442 4.711560 5.994275 21 C 4.699740 8.694182 10.807529 6.031672 6.981603 22 C 6.071840 9.910107 11.598454 6.914902 7.874895 23 C 6.757242 10.172449 11.176091 6.716085 7.907221 24 C 6.290175 9.272421 9.875886 5.561973 7.049804 25 C 4.976232 7.963689 8.944163 4.425785 6.042580 26 C 5.281226 2.370156 3.620858 2.363541 3.004085 27 C 6.425629 3.618684 2.345969 2.661620 3.660190 28 C 7.595081 4.071369 1.344765 4.044772 4.667374 29 C 7.852386 3.613551 2.349205 4.953686 5.125421 30 C 6.951520 2.343696 3.604944 4.800536 4.676960 31 C 5.636335 1.357345 4.058980 3.684988 3.648672 32 H 8.029715 6.883106 6.835553 4.795251 3.131639 33 H 6.833070 3.366599 5.012388 4.284102 2.132831 34 H 4.093794 4.770763 5.757241 0.975154 3.212720 35 H 2.848683 2.318500 6.231060 3.349961 4.116924 36 H 2.454939 7.273324 10.595576 6.014709 6.860692 37 H 4.424203 8.705380 11.338081 6.535806 7.243381 38 H 6.769187 10.768589 12.645745 7.936447 8.723304 39 H 7.113849 9.710701 9.711798 5.749960 7.370090 40 H 4.916804 7.350150 7.936364 3.576353 5.548516 41 H 6.555638 4.507089 2.585467 2.269315 3.791719 42 H 8.886124 4.503089 2.588823 5.996834 6.092241 43 H 7.396599 2.553743 4.505456 5.765895 5.396625 44 H 4.194000 2.268269 6.153112 3.358898 2.076684 45 H 3.540082 3.811876 6.773460 2.721050 2.043112 46 H 4.186198 4.663808 5.445731 2.605033 5.167957 47 H 3.428258 4.432826 6.559401 3.924058 5.955018 48 H 4.589986 3.503538 4.876282 3.363971 5.259556 6 7 8 9 10 6 N 0.000000 7 N 2.252341 0.000000 8 N 4.395390 6.374152 0.000000 9 N 9.044066 11.100794 7.624550 0.000000 10 C 1.317281 1.358660 5.682096 9.781566 0.000000 11 C 2.199398 1.319167 5.618548 11.207982 2.091388 12 C 2.436847 3.602869 3.332471 9.963974 3.478419 13 C 3.305194 4.401176 2.943727 9.966449 4.293327 14 C 4.614212 5.886832 2.476906 10.042586 5.728702 15 C 5.744111 6.912991 3.195116 10.393610 6.779302 16 C 4.710169 6.420671 1.299575 8.881025 5.977871 17 C 6.029152 8.040855 2.304708 7.749117 7.342851 18 C 5.206453 7.326268 1.381798 6.856279 6.505255 19 C 8.124965 10.244943 6.485733 1.157386 8.951854 20 C 5.558852 7.788431 2.466330 5.382933 6.769180 21 C 6.461875 8.708502 3.729099 4.826986 7.628048 22 C 7.166305 9.405770 4.873091 3.507116 8.218299 23 C 7.076766 9.268296 5.084295 2.591118 8.029221 24 C 6.259064 8.405750 4.251378 3.503486 7.212649 25 C 5.446437 7.625722 2.873534 4.825071 6.540779 26 C 4.026059 4.346861 4.409354 11.297495 4.651247 27 C 4.414476 4.463092 5.164597 11.465750 4.787948 28 C 5.490464 5.029987 6.514714 12.777331 5.627589 29 C 6.164884 5.471763 7.192046 13.863889 6.284200 30 C 5.893572 5.372179 6.675715 13.735196 6.179549 31 C 4.888783 4.827003 5.349818 12.516837 5.409456 32 H 2.100127 2.152690 6.302028 9.462092 1.081201 33 H 3.228329 2.147119 6.117807 12.163205 3.150602 34 H 3.227904 4.993320 1.878485 8.113518 4.358773 35 H 5.090984 6.130933 3.314569 10.929700 6.149298 36 H 6.902290 8.939090 3.346685 7.700284 8.201743 37 H 6.842603 9.048193 4.065913 5.631737 8.037399 38 H 7.996291 10.217127 5.829840 3.490685 9.016532 39 H 6.511980 8.537489 4.891485 3.484497 7.338878 40 H 5.043406 7.111999 2.528115 5.637929 6.113766 41 H 4.224444 4.545709 4.907932 10.663433 4.608972 42 H 7.109347 6.193796 8.265558 14.863026 7.105800 43 H 6.678025 6.033500 7.436229 14.644117 6.937143 44 H 3.263403 3.969725 4.047693 10.895258 4.129615 45 H 2.517400 4.184272 2.724200 9.140048 3.748374 46 H 5.638969 6.930197 3.020994 9.680365 6.653463 47 H 6.639959 7.904870 3.497313 10.586863 7.738706 48 H 6.096231 6.928446 4.197780 11.354926 6.990566 11 12 13 14 15 11 C 0.000000 12 C 2.529289 0.000000 13 C 3.373369 1.552161 0.000000 14 C 4.788232 2.543429 1.562084 0.000000 15 C 5.875133 3.916575 2.559224 1.534951 0.000000 16 C 5.448710 2.968576 2.516047 1.506175 2.482607 17 C 7.224705 4.793861 4.812751 3.915841 4.670173 18 C 6.644493 4.360133 4.253724 3.671619 4.362834 19 C 10.263048 8.897767 8.892002 8.918572 9.297934 20 C 7.328182 5.321260 5.258815 4.936256 5.505974 21 C 8.311242 6.356742 6.498048 6.141836 6.790503 22 C 9.170355 7.425931 7.559508 7.338792 7.909704 23 C 9.153647 7.609223 7.590116 7.537356 7.962271 24 C 8.269893 6.770327 6.563890 6.598787 6.907023 25 C 7.312960 5.582171 5.313752 5.239502 5.595596 26 C 3.280888 2.515182 1.526622 2.542732 3.000045 27 C 3.708844 3.590567 2.538611 3.620274 3.653326 28 C 4.360659 4.723595 3.808711 4.767056 4.649229 29 C 4.651299 5.073486 4.349475 5.127642 5.101322 30 C 4.310761 4.377255 3.845066 4.432575 4.654778 31 C 3.625958 3.093504 2.557616 3.138790 3.634643 32 H 3.135211 4.464866 5.220779 6.633359 7.631807 33 H 1.080447 2.865426 3.573246 4.860866 5.891081 34 H 4.362172 2.643392 1.927678 2.484246 3.094094 35 H 4.911943 2.738469 2.167045 1.091672 2.155163 36 H 8.152520 5.757016 5.873466 4.952145 5.666288 37 H 8.568051 6.515437 6.790599 6.303921 7.059765 38 H 10.007782 8.286203 8.520174 8.267817 8.886102 39 H 8.507577 7.224858 6.904597 7.075635 7.251827 40 H 6.765374 5.099222 4.599628 4.617820 4.826134 41 H 4.014404 3.841808 2.735178 3.857179 3.795092 42 H 5.480835 6.120297 5.432377 6.178208 6.065346 43 H 4.949001 5.049132 4.689810 5.107392 5.372534 44 H 2.739241 1.089600 2.183594 2.809818 4.220432 45 H 3.305201 1.089259 2.178766 2.738711 4.184307 46 H 6.044548 4.216869 2.775924 2.168208 1.091196 47 H 6.831277 4.709499 3.509140 2.171234 1.091702 48 H 5.860128 4.243110 2.833706 2.176288 1.091386 16 17 18 19 20 16 C 0.000000 17 C 2.432028 0.000000 18 C 2.226425 1.363690 0.000000 19 C 7.734016 6.604153 5.698921 0.000000 20 C 3.595789 2.532638 1.473457 4.225564 0.000000 21 C 4.716240 3.027273 2.501412 3.716151 1.399275 22 C 5.970847 4.401744 3.771604 2.451858 2.418652 23 C 6.316742 5.195451 4.265186 1.433749 2.791816 24 C 5.537991 4.932488 3.762411 2.452275 2.418789 25 C 4.156811 3.753097 2.486605 3.717075 1.398680 26 C 3.867038 6.249699 5.746059 10.253264 6.743542 27 C 4.866487 7.229885 6.538671 10.486931 7.346794 28 C 6.121227 8.522811 7.891415 11.820129 8.726554 29 C 6.578935 8.991627 8.542482 12.867771 9.526897 30 C 5.881778 8.230888 7.959067 12.687914 9.077876 31 C 4.542780 6.871732 6.607349 11.448097 7.749658 32 H 6.761716 7.938389 7.013786 8.728670 7.063464 33 H 5.730166 7.644805 7.197995 11.188474 8.032352 34 H 2.416119 4.153017 3.132847 7.058409 3.736843 35 H 2.121475 4.265744 4.328290 9.792136 5.698584 36 H 3.490625 1.079371 2.204659 6.593880 2.930889 37 H 4.820214 2.743150 2.724899 4.581407 2.158593 38 H 6.857497 5.066374 4.644532 2.672583 3.401406 39 H 6.179791 5.869647 4.631275 2.673564 3.401658 40 H 3.778325 4.020284 2.685159 4.590504 2.147929 41 H 4.879092 7.121039 6.258567 9.727069 6.881561 42 H 7.643262 10.058654 9.619000 13.883419 10.596938 43 H 6.528476 8.794856 8.661234 13.579038 9.854063 44 H 3.383451 5.151870 4.985771 9.813195 6.088236 45 H 2.562801 3.938101 3.514017 8.059142 4.436955 46 H 2.766925 4.794926 4.210786 8.621928 5.121690 47 H 2.689849 4.475756 4.413149 9.480816 5.615813 48 H 3.437776 5.703702 5.416733 10.275244 6.551021 21 22 23 24 25 21 C 0.000000 22 C 1.383271 0.000000 23 C 2.405805 1.398654 0.000000 24 C 2.784811 2.422550 1.397594 0.000000 25 C 2.410954 2.784842 2.405695 1.384117 0.000000 26 C 8.009520 9.043584 8.992898 7.889567 6.686642 27 C 8.673456 9.575048 9.325001 8.107258 7.028981 28 C 10.055217 10.956680 10.683010 9.444724 8.391503 29 C 10.817172 11.816779 11.669258 10.487232 9.354526 30 C 10.301379 11.399951 11.415025 10.328449 9.107967 31 C 8.948440 10.070882 10.146480 9.111147 7.858713 32 H 7.829175 8.248038 7.952409 7.191837 6.716428 33 H 9.043638 9.988273 10.028709 9.127249 8.089330 34 H 5.062935 5.954625 5.800267 4.688901 3.497185 35 H 6.791473 8.059335 8.388202 7.538154 6.166727 36 H 2.927797 4.244193 5.257774 5.268695 4.273188 37 H 1.083939 2.131677 3.383744 3.868536 3.397761 38 H 2.144828 1.083752 2.155455 3.404068 3.868568 39 H 3.868734 3.404346 2.154531 1.083932 2.145804 40 H 3.391199 3.867627 3.388410 2.140831 1.082808 41 H 8.228217 9.016439 8.634905 7.363164 6.384411 42 H 11.893903 12.881992 12.705380 11.503037 10.392738 43 H 11.029760 12.179768 12.278178 11.238712 9.986498 44 H 7.043462 8.190622 8.496256 7.726301 6.501557 45 H 5.369907 6.459962 6.751232 6.037911 4.858055 46 H 6.473352 7.465423 7.349008 6.197985 4.965381 47 H 6.808276 7.969763 8.129258 7.169619 5.854448 48 H 7.849968 8.956625 8.961566 7.855934 6.571926 26 27 28 29 30 26 C 0.000000 27 C 1.392892 0.000000 28 C 2.403579 1.383964 0.000000 29 C 2.822962 2.426821 1.383328 0.000000 30 C 2.441996 2.784255 2.378192 1.388698 0.000000 31 C 1.392526 2.374386 2.714244 2.388851 1.382154 32 H 5.623782 5.623991 6.437319 7.182605 7.182543 33 H 3.116018 3.634904 4.029761 4.010236 3.534040 34 H 3.204151 3.626585 5.009888 5.888026 5.640653 35 H 2.777829 4.047162 5.004347 5.067835 4.122770 36 H 7.305927 8.306340 9.594561 10.034796 9.231243 37 H 8.314375 9.119424 10.487497 11.135568 10.495331 38 H 10.020437 10.597974 11.981038 12.810664 12.347142 39 H 8.109935 8.142509 9.426182 10.561252 10.544454 40 H 5.869944 6.094622 7.435994 8.449727 8.296024 41 H 2.145484 1.081174 2.144083 3.400035 3.865308 42 H 3.905907 3.400850 2.143408 1.083219 2.163315 43 H 3.407188 3.866946 3.376366 2.163540 1.083316 44 H 2.739966 3.995221 4.926612 4.974014 4.031446 45 H 3.462230 4.494605 5.712485 6.127532 5.417655 46 H 3.312118 3.628084 4.713044 5.431307 5.226171 47 H 4.012847 4.715975 5.633522 5.972746 5.434939 48 H 2.676916 3.189788 3.929156 4.250461 3.874822 31 32 33 34 35 31 C 0.000000 32 H 6.449593 0.000000 33 H 3.047840 4.165402 0.000000 34 H 4.436589 4.992163 4.939718 0.000000 35 H 2.857056 7.127487 4.783368 3.482085 0.000000 36 H 7.874150 8.746572 8.579577 5.192341 5.211388 37 H 9.119878 8.306479 9.234881 5.591908 6.800446 38 H 11.002770 9.003099 10.829532 6.977560 8.925323 39 H 9.404003 7.226682 9.389500 4.980331 8.077695 40 H 7.105160 6.359147 7.501547 2.715936 5.629017 41 H 3.362771 5.302747 4.208963 3.193728 4.523281 42 H 3.383712 7.959561 4.775071 6.941373 6.075074 43 H 2.132244 7.959712 4.033749 6.557164 4.594645 44 H 2.789061 5.165584 2.704868 3.625563 2.559330 45 H 4.093158 4.597345 3.796818 2.534185 3.026969 46 H 4.250665 7.399729 6.212960 2.676188 3.060696 47 H 4.456183 8.587026 6.818117 3.893727 2.516378 48 H 3.091809 7.887419 5.713087 3.776939 2.476612 36 37 38 39 40 36 H 0.000000 37 H 2.317159 0.000000 38 H 4.707318 2.456166 0.000000 39 H 6.280189 4.952429 4.298747 0.000000 40 H 4.741638 4.292516 4.951363 2.470985 0.000000 41 H 8.196638 8.785484 10.062202 7.295869 5.402477 42 H 11.098192 12.218249 13.880950 11.535343 9.467923 43 H 9.747595 11.140047 13.094822 11.507329 9.217374 44 H 6.050645 7.060009 8.996335 8.238682 6.064295 45 H 4.848092 5.478887 7.278179 6.607624 4.551698 46 H 5.801470 6.899968 8.488562 6.427443 4.088661 47 H 5.362102 6.984183 8.896765 7.591441 5.198233 48 H 6.697095 8.120849 9.943318 8.125480 5.737767 41 42 43 44 45 41 H 0.000000 42 H 4.282090 0.000000 43 H 4.948102 2.525349 0.000000 44 H 4.489629 5.973320 4.499559 0.000000 45 H 4.581090 7.184990 6.059821 1.769401 0.000000 46 H 3.455991 6.385989 6.066560 4.755622 4.411040 47 H 4.870304 6.887963 6.023670 4.906873 4.829871 48 H 3.542405 5.146631 4.575535 4.412308 4.746226 46 47 48 46 H 0.000000 47 H 1.773626 0.000000 48 H 1.772485 1.768158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300403 0.0731557 0.0658506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2462870671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-8648.chk" B after Tr= 0.045686 -0.016706 0.021005 Rot= 0.999999 0.000627 0.000478 -0.000873 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2654 421. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2844 2416. Error on total polarization charges = 0.01095 SCF Done: E(RCAM-B3LYP) = -1794.77818128 A.U. after 11 cycles NFock= 11 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 0.001034432 -0.000466892 -0.000522028 2 9 -0.000055485 -0.000620042 -0.000215907 3 9 0.000892851 -0.000329048 -0.000498229 4 8 0.002888751 0.002600299 -0.003663801 5 7 0.002782201 0.000765487 0.000936883 6 7 -0.000395010 -0.001270086 0.001329035 7 7 0.000900488 0.001457042 -0.000518496 8 7 -0.001176842 -0.001171454 0.001566429 9 7 -0.000183495 -0.000209083 0.000209555 10 6 -0.002463883 -0.000092267 -0.001685063 11 6 -0.000254506 -0.000599177 0.000581572 12 6 -0.000530716 -0.000143780 -0.000551844 13 6 -0.000273239 0.000262096 0.000058365 14 6 0.000655021 -0.000040779 -0.000586164 15 6 -0.000338039 -0.000002122 -0.000115127 16 6 -0.002854141 0.001232718 0.000097732 17 6 0.000492904 0.000051677 -0.000247533 18 6 0.000172165 -0.000294491 0.000898459 19 6 0.000545651 0.000338715 -0.000334249 20 6 0.000195642 -0.000096434 -0.000014863 21 6 -0.000126266 0.000105932 -0.000281316 22 6 0.000409865 -0.000204965 0.000039768 23 6 -0.000603220 -0.000007702 0.000164161 24 6 0.000335937 -0.000199761 0.000229865 25 6 -0.000454299 0.000267590 0.000109422 26 6 0.000004411 -0.000439379 0.000373970 27 6 -0.000109768 -0.000198023 0.000122802 28 6 -0.001320015 0.000486928 0.000938250 29 6 0.000500012 -0.000162383 -0.000334078 30 6 -0.000092941 -0.000001758 0.000110716 31 6 -0.000511290 0.000004726 0.000264274 32 1 -0.000204971 -0.000061304 -0.000078563 33 1 0.000343806 0.000259283 0.000066362 34 1 -0.000524186 -0.001535263 0.001789302 35 1 -0.000177976 0.000175713 -0.000138220 36 1 -0.000015220 0.000050628 -0.000106275 37 1 0.000021079 -0.000043429 -0.000026965 38 1 0.000007120 -0.000003899 -0.000083309 39 1 -0.000098487 0.000025146 0.000041332 40 1 0.000084114 -0.000151896 0.000027602 41 1 0.000108743 -0.000102381 0.000062856 42 1 -0.000128197 0.000040517 0.000046627 43 1 0.000029180 0.000002316 -0.000052301 44 1 0.000429690 0.000325828 0.000062494 45 1 0.000217851 0.000052595 -0.000167779 46 1 -0.000035167 -0.000001365 0.000011246 47 1 -0.000085784 -0.000096426 -0.000006831 48 1 -0.000038776 0.000040351 0.000089864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663801 RMS 0.000780166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003331615 RMS 0.000661601 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= -2.11D-04 DEPred=-4.39D-04 R= 4.80D-01 Trust test= 4.80D-01 RLast= 2.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00218 0.00268 0.00303 0.00477 0.00695 Eigenvalues --- 0.01052 0.01115 0.01253 0.01323 0.01478 Eigenvalues --- 0.01626 0.01652 0.01688 0.01716 0.01811 Eigenvalues --- 0.02035 0.02118 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 0.04190 0.04388 Eigenvalues --- 0.04660 0.05119 0.05375 0.05549 0.05606 Eigenvalues --- 0.05818 0.06665 0.07263 0.09537 0.12730 Eigenvalues --- 0.15365 0.15997 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 0.16411 Eigenvalues --- 0.17232 0.17601 0.18964 0.21983 0.22123 Eigenvalues --- 0.22367 0.22854 0.23418 0.23522 0.23649 Eigenvalues --- 0.23815 0.24327 0.24515 0.24718 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26115 0.27419 0.28968 0.29298 Eigenvalues --- 0.30550 0.31114 0.32760 0.34149 0.34542 Eigenvalues --- 0.34658 0.34685 0.34716 0.34822 0.35082 Eigenvalues --- 0.35400 0.35477 0.35533 0.35554 0.35582 Eigenvalues --- 0.35625 0.35648 0.35845 0.35909 0.36063 Eigenvalues --- 0.36230 0.38255 0.40302 0.42156 0.42796 Eigenvalues --- 0.43308 0.43522 0.44351 0.46063 0.46152 Eigenvalues --- 0.46975 0.47085 0.47180 0.47219 0.47422 Eigenvalues --- 0.48242 0.48420 0.48597 0.50018 0.51661 Eigenvalues --- 0.52299 0.53272 0.54130 0.56043 0.59422 Eigenvalues --- 0.62502 0.64935 1.29840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.76111716D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92844 0.07156 Iteration 1 RMS(Cart)= 0.07952844 RMS(Int)= 0.00106351 Iteration 2 RMS(Cart)= 0.00194475 RMS(Int)= 0.00000863 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28277 -0.00102 0.00014 -0.00329 -0.00315 3.27962 R2 3.24742 0.00012 0.00019 -0.00174 -0.00155 3.24587 R3 2.56501 -0.00025 0.00022 -0.00242 -0.00220 2.56281 R4 2.54124 0.00107 -0.00047 0.00573 0.00526 2.54650 R5 2.65650 0.00090 -0.00042 0.00536 0.00494 2.66144 R6 1.84277 0.00234 -0.00019 0.00471 0.00451 1.84729 R7 2.55733 -0.00109 -0.00021 0.00073 0.00052 2.55785 R8 2.54000 0.00013 0.00041 -0.00385 -0.00344 2.53656 R9 2.73628 0.00083 -0.00048 0.00600 0.00552 2.74180 R10 2.48930 0.00005 -0.00004 0.00040 0.00036 2.48966 R11 2.56750 -0.00009 -0.00004 0.00031 0.00027 2.56776 R12 2.49286 -0.00062 -0.00056 0.00487 0.00431 2.49717 R13 2.45584 0.00137 -0.00010 0.00237 0.00227 2.45811 R14 2.61122 0.00028 -0.00008 0.00121 0.00113 2.61235 R15 2.18714 0.00008 -0.00010 0.00097 0.00087 2.18801 R16 2.04317 -0.00022 -0.00009 0.00047 0.00039 2.04356 R17 2.04175 -0.00015 0.00003 -0.00054 -0.00051 2.04124 R18 2.93316 0.00051 0.00004 0.00076 0.00080 2.93396 R19 2.05905 -0.00014 0.00014 -0.00159 -0.00145 2.05759 R20 2.05840 -0.00020 0.00007 -0.00104 -0.00098 2.05743 R21 2.95191 0.00235 0.00025 0.00325 0.00349 2.95540 R22 2.88490 -0.00124 -0.00017 -0.00103 -0.00120 2.88370 R23 2.90064 0.00007 0.00000 0.00014 0.00014 2.90078 R24 2.84626 0.00209 0.00005 0.00372 0.00377 2.85003 R25 2.06296 0.00027 0.00012 -0.00062 -0.00050 2.06246 R26 2.06206 -0.00002 -0.00004 0.00038 0.00034 2.06240 R27 2.06302 0.00012 0.00008 -0.00054 -0.00046 2.06256 R28 2.06242 -0.00007 -0.00001 -0.00004 -0.00005 2.06237 R29 2.57700 -0.00061 -0.00002 -0.00065 -0.00067 2.57633 R30 2.03972 -0.00009 -0.00004 0.00027 0.00023 2.03994 R31 2.78443 0.00021 0.00003 0.00010 0.00013 2.78456 R32 2.70939 0.00012 0.00017 -0.00146 -0.00129 2.70811 R33 2.64425 -0.00014 -0.00016 0.00140 0.00124 2.64548 R34 2.64312 -0.00017 -0.00020 0.00167 0.00147 2.64460 R35 2.61400 0.00026 0.00003 0.00002 0.00005 2.61406 R36 2.04835 -0.00004 0.00006 -0.00062 -0.00056 2.04779 R37 2.64307 -0.00034 -0.00016 0.00112 0.00095 2.64402 R38 2.04799 -0.00008 0.00001 -0.00027 -0.00026 2.04774 R39 2.64107 -0.00018 -0.00013 0.00103 0.00090 2.64197 R40 2.61560 0.00029 0.00005 -0.00013 -0.00008 2.61552 R41 2.04833 -0.00011 -0.00001 -0.00011 -0.00012 2.04821 R42 2.04621 -0.00002 0.00001 -0.00014 -0.00012 2.04609 R43 2.63218 -0.00041 -0.00009 0.00034 0.00024 2.63243 R44 2.63149 -0.00009 -0.00001 -0.00005 -0.00005 2.63144 R45 2.61531 -0.00027 0.00004 -0.00073 -0.00069 2.61462 R46 2.04312 0.00016 0.00003 0.00002 0.00004 2.04317 R47 2.61411 -0.00010 0.00003 -0.00042 -0.00039 2.61372 R48 2.62426 0.00025 0.00004 -0.00001 0.00003 2.62429 R49 2.04699 -0.00005 -0.00001 0.00003 0.00001 2.04700 R50 2.61189 0.00008 -0.00004 0.00046 0.00043 2.61232 R51 2.04717 -0.00000 0.00002 -0.00021 -0.00019 2.04698 A1 1.56140 0.00083 -0.00006 0.00257 0.00251 1.56391 A2 1.86265 0.00028 0.00081 -0.00678 -0.00597 1.85668 A3 1.90676 0.00096 0.00019 0.00052 0.00071 1.90747 A4 2.10940 -0.00032 -0.00053 0.00443 0.00389 2.11329 A5 2.26625 -0.00063 0.00034 -0.00475 -0.00442 2.26183 A6 1.79660 -0.00179 -0.00060 0.00097 0.00037 1.79697 A7 1.79236 -0.00159 -0.00038 -0.00054 -0.00092 1.79144 A8 1.95877 0.00115 0.00025 0.00091 0.00115 1.95992 A9 2.00070 0.00204 0.00068 -0.00095 -0.00027 2.00042 A10 2.12799 -0.00108 -0.00033 0.00013 -0.00020 2.12779 A11 2.15448 -0.00096 -0.00035 0.00081 0.00045 2.15494 A12 1.92835 0.00038 0.00010 0.00001 0.00012 1.92847 A13 2.14392 0.00021 0.00012 -0.00012 -0.00000 2.14391 A14 2.21088 -0.00060 -0.00023 0.00006 -0.00017 2.21071 A15 1.96336 0.00113 0.00029 0.00044 0.00073 1.96410 A16 1.90289 -0.00063 0.00029 -0.00411 -0.00382 1.89907 A17 1.85721 -0.00049 -0.00053 0.00170 0.00117 1.85838 A18 1.92452 0.00021 -0.00017 0.00479 0.00463 1.92915 A19 1.91823 -0.00047 -0.00013 -0.00133 -0.00145 1.91678 A20 1.89540 0.00021 0.00023 -0.00174 -0.00151 1.89389 A21 1.91745 -0.00077 0.00027 -0.00224 -0.00198 1.91547 A22 1.91501 0.00245 0.00062 0.00855 0.00917 1.92418 A23 1.87352 -0.00113 -0.00065 -0.00181 -0.00245 1.87107 A24 1.91136 -0.00033 0.00027 -0.00134 -0.00107 1.91029 A25 1.91212 0.00150 -0.00004 0.00182 0.00177 1.91390 A26 1.93408 -0.00173 -0.00049 -0.00497 -0.00546 1.92863 A27 1.94513 -0.00079 -0.00008 0.00284 0.00270 1.94783 A28 1.92268 0.00333 0.00083 0.01109 0.01190 1.93458 A29 1.88814 -0.00102 -0.00038 -0.00505 -0.00541 1.88273 A30 1.91004 -0.00117 -0.00007 0.00193 0.00179 1.91183 A31 1.90425 0.00065 -0.00003 -0.00467 -0.00470 1.89954 A32 1.89268 -0.00102 -0.00029 -0.00665 -0.00692 1.88576 A33 1.92260 0.00002 -0.00026 0.00262 0.00236 1.92496 A34 1.92626 0.00007 0.00028 -0.00248 -0.00220 1.92406 A35 1.93359 -0.00010 -0.00007 0.00027 0.00020 1.93378 A36 1.89689 -0.00003 0.00011 -0.00114 -0.00103 1.89586 A37 1.89550 0.00005 -0.00016 0.00179 0.00163 1.89713 A38 1.88808 0.00000 0.00010 -0.00109 -0.00098 1.88710 A39 1.98438 -0.00137 -0.00011 -0.00222 -0.00235 1.98203 A40 2.13804 -0.00100 -0.00034 0.00052 0.00015 2.13818 A41 2.16067 0.00236 0.00044 0.00152 0.00193 2.16259 A42 1.92763 0.00019 0.00008 -0.00059 -0.00052 1.92711 A43 2.11120 -0.00017 0.00013 -0.00163 -0.00150 2.10969 A44 2.24415 -0.00002 -0.00021 0.00221 0.00201 2.24616 A45 1.99252 -0.00080 -0.00015 -0.00064 -0.00080 1.99172 A46 2.08487 0.00061 0.00005 0.00114 0.00119 2.08606 A47 2.20572 0.00019 0.00010 -0.00048 -0.00037 2.20535 A48 2.11305 -0.00019 0.00012 -0.00163 -0.00151 2.11153 A49 2.09298 0.00036 0.00003 0.00059 0.00062 2.09360 A50 2.07716 -0.00017 -0.00015 0.00105 0.00089 2.07805 A51 2.10724 0.00009 0.00009 -0.00065 -0.00056 2.10668 A52 2.09817 -0.00005 -0.00018 0.00158 0.00141 2.09957 A53 2.07765 -0.00004 0.00008 -0.00091 -0.00082 2.07683 A54 2.08948 0.00004 0.00017 -0.00158 -0.00141 2.08807 A55 2.09949 -0.00003 0.00019 -0.00192 -0.00173 2.09776 A56 2.09418 -0.00002 -0.00036 0.00350 0.00314 2.09732 A57 2.09279 0.00016 0.00013 -0.00083 -0.00071 2.09208 A58 2.09467 -0.00011 0.00024 -0.00256 -0.00233 2.09234 A59 2.09572 -0.00005 -0.00036 0.00339 0.00303 2.09875 A60 2.08959 0.00001 0.00028 -0.00269 -0.00241 2.08718 A61 2.09399 -0.00001 -0.00035 0.00342 0.00307 2.09705 A62 2.09960 0.00000 0.00008 -0.00074 -0.00066 2.09894 A63 2.10712 0.00008 -0.00002 0.00049 0.00047 2.10759 A64 2.08312 0.00011 -0.00019 0.00232 0.00213 2.08525 A65 2.09292 -0.00019 0.00022 -0.00282 -0.00261 2.09031 A66 2.10731 -0.00040 -0.00027 0.00166 0.00137 2.10868 A67 2.13448 0.00004 0.00010 -0.00077 -0.00069 2.13379 A68 2.04125 0.00037 0.00017 -0.00070 -0.00055 2.04070 A69 2.09259 -0.00020 -0.00002 -0.00052 -0.00054 2.09206 A70 2.08982 0.00010 -0.00017 0.00196 0.00180 2.09162 A71 2.10077 0.00010 0.00018 -0.00144 -0.00126 2.09951 A72 2.06936 -0.00022 0.00018 -0.00227 -0.00209 2.06727 A73 2.07480 -0.00001 -0.00004 0.00039 0.00035 2.07515 A74 2.13902 0.00023 -0.00013 0.00188 0.00174 2.14077 A75 2.06243 -0.00013 0.00012 -0.00145 -0.00133 2.06110 A76 2.09778 0.00020 -0.00025 0.00313 0.00288 2.10066 A77 2.12297 -0.00007 0.00013 -0.00168 -0.00155 2.12142 A78 2.07894 -0.00005 -0.00002 0.00019 0.00017 2.07911 A79 2.12321 -0.00004 0.00015 -0.00169 -0.00154 2.12167 A80 2.08104 0.00009 -0.00013 0.00149 0.00136 2.08240 A81 2.07797 -0.00006 0.00013 -0.00142 -0.00130 2.07668 A82 2.05306 0.00029 -0.00001 0.00085 0.00083 2.05388 A83 2.15214 -0.00023 -0.00012 0.00061 0.00049 2.15262 A84 3.14719 -0.00052 -0.00054 -0.01428 -0.01483 3.13236 A85 3.13573 0.00042 0.00063 0.00982 0.01045 3.14618 D1 -0.00411 0.00022 0.00021 0.00806 0.00826 0.00415 D2 3.12277 -0.00017 -0.00058 -0.00490 -0.00547 3.11730 D3 0.00917 -0.00015 -0.00013 -0.00555 -0.00568 0.00349 D4 -3.11248 -0.00007 0.00016 -0.00514 -0.00498 -3.11747 D5 1.22812 0.00033 -0.00394 0.05535 0.05140 1.27953 D6 -0.87411 -0.00032 -0.00485 0.05303 0.04818 -0.82592 D7 -2.97711 0.00104 -0.00422 0.05522 0.05100 -2.92612 D8 0.00344 -0.00007 0.00002 -0.00253 -0.00252 0.00093 D9 3.10654 0.00003 -0.00001 0.00217 0.00218 3.10872 D10 -0.00307 -0.00003 -0.00017 0.00168 0.00151 -0.00156 D11 -3.13648 0.00012 -0.00037 0.00719 0.00682 -3.12966 D12 -3.10162 -0.00016 -0.00012 -0.00386 -0.00397 -3.10559 D13 0.04816 -0.00001 -0.00032 0.00165 0.00134 0.04950 D14 -1.58067 0.00034 -0.00060 0.01405 0.01345 -1.56722 D15 2.56203 -0.00024 -0.00080 0.01058 0.00978 2.57180 D16 0.52080 0.00010 -0.00093 0.01379 0.01286 0.53366 D17 1.51358 0.00051 -0.00065 0.02003 0.01939 1.53296 D18 -0.62691 -0.00007 -0.00084 0.01656 0.01572 -0.61120 D19 -2.66813 0.00027 -0.00098 0.01977 0.01879 -2.64934 D20 -0.00282 0.00014 0.00014 0.00265 0.00280 -0.00002 D21 3.13308 0.00001 0.00003 0.00009 0.00012 3.13320 D22 0.00106 -0.00016 -0.00024 -0.00169 -0.00194 -0.00088 D23 -3.13474 -0.00002 -0.00013 0.00091 0.00079 -3.13395 D24 0.00125 0.00011 0.00024 -0.00006 0.00019 0.00144 D25 3.13427 -0.00005 0.00045 -0.00583 -0.00538 3.12889 D26 -0.00214 -0.00023 -0.00023 -0.00821 -0.00843 -0.01057 D27 -3.12881 0.00021 0.00058 0.00496 0.00554 -3.12326 D28 0.00958 0.00010 0.00013 0.00381 0.00394 0.01352 D29 3.13896 0.00011 -0.00007 0.00561 0.00553 -3.13869 D30 0.93613 -0.00130 -0.00459 0.00962 0.00503 0.94117 D31 3.04057 0.00104 -0.00348 0.01792 0.01443 3.05501 D32 -1.11797 -0.00036 -0.00394 0.01207 0.00813 -1.10984 D33 3.06441 -0.00118 -0.00413 0.00808 0.00396 3.06836 D34 -1.11434 0.00116 -0.00302 0.01637 0.01336 -1.10098 D35 1.01030 -0.00024 -0.00347 0.01053 0.00705 1.01736 D36 -1.12980 -0.00109 -0.00403 0.00810 0.00407 -1.12573 D37 0.97464 0.00125 -0.00292 0.01639 0.01347 0.98811 D38 3.09929 -0.00015 -0.00337 0.01054 0.00716 3.10645 D39 -1.06025 0.00054 0.00201 0.04533 0.04733 -1.01292 D40 1.06339 0.00081 0.00244 0.05733 0.05979 1.12319 D41 3.12951 0.00087 0.00233 0.05262 0.05496 -3.09872 D42 3.11702 0.00017 0.00111 0.04360 0.04470 -3.12147 D43 -1.04253 0.00044 0.00154 0.05560 0.05716 -0.98537 D44 1.02358 0.00050 0.00143 0.05089 0.05232 1.07591 D45 1.00562 -0.00037 0.00129 0.04541 0.04667 1.05229 D46 3.12926 -0.00010 0.00172 0.05740 0.05914 -3.09479 D47 -1.08781 -0.00005 0.00161 0.05270 0.05430 -1.03351 D48 0.00029 0.00034 -0.00174 -0.03518 -0.03692 -0.03663 D49 -3.12228 0.00008 -0.00158 -0.04708 -0.04867 3.11224 D50 2.08165 -0.00041 -0.00182 -0.03791 -0.03973 2.04192 D51 -1.04091 -0.00066 -0.00166 -0.04981 -0.05148 -1.09239 D52 -2.09059 -0.00095 -0.00181 -0.04159 -0.04340 -2.13400 D53 1.07003 -0.00120 -0.00166 -0.05349 -0.05515 1.01488 D54 0.99637 0.00140 -0.00016 0.01362 0.01346 1.00983 D55 3.09108 0.00141 -0.00001 0.01229 0.01228 3.10336 D56 -1.10131 0.00139 0.00026 0.00950 0.00976 -1.09156 D57 -1.13458 -0.00148 -0.00111 -0.00359 -0.00469 -1.13927 D58 0.96012 -0.00147 -0.00096 -0.00492 -0.00587 0.95425 D59 3.05092 -0.00149 -0.00069 -0.00771 -0.00840 3.04252 D60 3.08026 0.00006 -0.00070 0.00610 0.00540 3.08566 D61 -1.10822 0.00008 -0.00055 0.00477 0.00422 -1.10400 D62 0.98258 0.00006 -0.00028 0.00198 0.00170 0.98427 D63 2.40429 -0.00001 -0.00196 0.01151 0.00954 2.41383 D64 -0.75351 -0.00048 -0.00283 -0.00281 -0.00566 -0.75917 D65 -1.73454 0.00041 -0.00155 0.02364 0.02211 -1.71243 D66 1.39085 -0.00006 -0.00242 0.00932 0.00691 1.39775 D67 0.34098 -0.00008 -0.00180 0.01521 0.01342 0.35440 D68 -2.81682 -0.00055 -0.00267 0.00089 -0.00178 -2.81860 D69 -0.01247 0.00007 0.00003 0.00231 0.00234 -0.01013 D70 -3.14086 0.00006 0.00025 0.00036 0.00061 -3.14025 D71 3.10725 -0.00002 -0.00028 0.00180 0.00152 3.10877 D72 -0.02114 -0.00003 -0.00006 -0.00015 -0.00022 -0.02135 D73 2.84245 -0.00004 0.00003 -0.00246 -0.00243 2.84002 D74 -0.30139 -0.00004 -0.00011 -0.00119 -0.00130 -0.30268 D75 -0.31298 -0.00004 -0.00019 -0.00043 -0.00063 -0.31361 D76 2.82637 -0.00004 -0.00033 0.00085 0.00051 2.82688 D77 3.12781 0.00003 -0.00020 0.00291 0.00271 3.13051 D78 -0.03135 0.00002 -0.00043 0.00479 0.00436 -0.02699 D79 -0.01156 0.00004 -0.00006 0.00164 0.00158 -0.00998 D80 3.11246 0.00003 -0.00029 0.00353 0.00324 3.11570 D81 -3.13114 -0.00003 0.00023 -0.00300 -0.00278 -3.13392 D82 0.00293 -0.00006 0.00034 -0.00493 -0.00459 -0.00166 D83 0.00825 -0.00003 0.00009 -0.00176 -0.00167 0.00659 D84 -3.14086 -0.00006 0.00021 -0.00368 -0.00347 3.13885 D85 0.00690 -0.00001 -0.00003 0.00009 0.00006 0.00696 D86 3.13959 -0.00002 -0.00009 0.00034 0.00025 3.13984 D87 -3.11733 0.00000 0.00019 -0.00180 -0.00160 -3.11893 D88 0.01536 -0.00001 0.00013 -0.00154 -0.00141 0.01395 D89 3.13986 -0.00004 0.00011 -0.00225 -0.00214 3.13772 D90 0.00118 -0.00002 0.00011 -0.00174 -0.00164 -0.00045 D91 0.00714 -0.00003 0.00017 -0.00248 -0.00231 0.00483 D92 -3.13154 -0.00001 0.00016 -0.00197 -0.00181 -3.13334 D93 3.14007 0.00005 -0.00009 0.00214 0.00205 -3.14107 D94 0.00209 0.00004 -0.00020 0.00308 0.00287 0.00496 D95 -0.00444 0.00003 -0.00008 0.00163 0.00155 -0.00289 D96 3.14077 0.00002 -0.00020 0.00257 0.00237 -3.14005 D97 -0.00035 -0.00000 -0.00002 0.00013 0.00011 -0.00023 D98 -3.13437 0.00003 -0.00014 0.00204 0.00191 -3.13247 D99 3.13762 0.00001 0.00010 -0.00080 -0.00070 3.13692 D100 0.00359 0.00003 -0.00002 0.00111 0.00109 0.00469 D101 -3.12514 -0.00003 0.00013 -0.00378 -0.00365 -3.12879 D102 0.01615 -0.00012 -0.00033 -0.00207 -0.00241 0.01375 D103 -0.00159 0.00021 -0.00001 0.00751 0.00749 0.00590 D104 3.13970 0.00012 -0.00048 0.00921 0.00873 -3.13475 D105 -0.01192 -0.00025 -0.00028 -0.00222 -0.00251 -0.01442 D106 3.12370 0.00008 -0.00014 0.00525 0.00510 3.12880 D107 -3.13516 -0.00049 -0.00013 -0.01372 -0.01384 3.13418 D108 0.00046 -0.00016 0.00001 -0.00625 -0.00624 -0.00578 D109 -3.14131 -0.00008 0.00010 -0.00375 -0.00365 3.13822 D110 0.00162 -0.00011 0.00001 -0.00386 -0.00385 -0.00223 D111 0.00058 0.00001 0.00057 -0.00546 -0.00490 -0.00432 D112 -3.13968 -0.00002 0.00048 -0.00558 -0.00510 3.13841 D113 -3.14064 -0.00007 -0.00009 -0.00168 -0.00178 3.14076 D114 0.00008 0.00003 -0.00013 0.00195 0.00182 0.00190 D115 -0.00039 -0.00005 -0.00001 -0.00157 -0.00158 -0.00197 D116 3.14033 0.00005 -0.00005 0.00206 0.00202 -3.14083 D117 -0.00076 0.00010 0.00001 0.00298 0.00299 0.00222 D118 3.14117 0.00016 0.00006 0.00448 0.00454 -3.13748 D119 -3.14148 -0.00001 0.00005 -0.00071 -0.00066 3.14105 D120 0.00045 0.00006 0.00010 0.00079 0.00089 0.00134 D121 3.13643 0.00033 0.00013 0.00836 0.00849 -3.13826 D122 0.00073 0.00001 -0.00001 0.00099 0.00098 0.00172 D123 -0.00549 0.00027 0.00008 0.00690 0.00697 0.00148 D124 -3.14119 -0.00005 -0.00006 -0.00047 -0.00053 3.14147 Item Value Threshold Converged? Maximum Force 0.003332 0.000002 NO RMS Force 0.000662 0.000001 NO Maximum Displacement 0.347727 0.000006 NO RMS Displacement 0.079291 0.000004 NO Predicted change in Energy=-3.558228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985016 7.863112 6.619477 2 9 0 -2.022916 10.774617 2.880538 3 9 0 2.320372 9.539952 -0.110909 4 8 0 1.105978 8.356420 4.387370 5 7 0 1.181046 11.118721 5.097756 6 7 0 2.223736 10.811433 5.904286 7 7 0 2.756215 12.541123 4.563377 8 7 0 -0.485686 7.370098 6.481289 9 7 0 3.734355 4.378931 12.086268 10 6 0 3.140824 11.687796 5.548388 11 6 0 1.520246 12.149592 4.307823 12 6 0 -0.048883 10.350100 5.137863 13 6 0 -0.033237 9.150460 4.152401 14 6 0 -1.333100 8.302185 4.343888 15 6 0 -1.355358 7.083681 3.410583 16 6 0 -1.469258 7.844407 5.774440 17 6 0 -2.210588 7.194349 7.999082 18 6 0 -0.883311 7.002948 7.753339 19 6 0 2.960617 4.825353 11.349622 20 6 0 0.107691 6.447855 8.691986 21 6 0 -0.150246 6.399669 10.067104 22 6 0 0.778804 5.865393 10.941707 23 6 0 1.992630 5.375549 10.447419 24 6 0 2.266318 5.424584 9.077277 25 6 0 1.327314 5.957824 8.211488 26 6 0 0.062949 9.664858 2.718949 27 6 0 1.165312 9.359948 1.923755 28 6 0 1.239338 9.849373 0.631730 29 6 0 0.251200 10.641706 0.076017 30 6 0 -0.855938 10.949426 0.855809 31 6 0 -0.927025 10.459374 2.146458 32 1 0 4.114662 11.718655 6.017561 33 1 0 0.843610 12.580703 3.584575 34 1 0 0.939676 7.875922 5.222267 35 1 0 -2.187043 8.940499 4.110430 36 1 0 -2.771343 6.965569 8.892678 37 1 0 -1.077897 6.795409 10.463503 38 1 0 0.571229 5.833722 12.004785 39 1 0 3.206533 5.043366 8.695919 40 1 0 1.532720 5.989475 7.148880 41 1 0 1.958951 8.741037 2.318815 42 1 0 0.347118 11.004286 -0.940210 43 1 0 -1.664410 11.562131 0.475909 44 1 0 -0.884453 11.013087 4.919173 45 1 0 -0.153343 9.987619 6.159165 46 1 0 -0.479109 6.456991 3.585357 47 1 0 -2.251761 6.487270 3.589572 48 1 0 -1.358880 7.396432 2.365003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.835511 0.000000 3 F 8.732527 5.416392 0.000000 4 O 4.686351 4.231808 4.807288 0.000000 5 N 5.501881 3.911501 5.560645 2.853172 0.000000 6 N 6.027867 5.213297 6.148868 3.094754 1.353557 7 N 7.685901 5.365873 5.571888 4.501777 2.188595 8 N 2.551237 5.188376 7.485940 2.809043 4.329473 9 N 9.336769 12.601446 13.319407 9.055485 10.039096 10 C 7.300777 5.883497 6.108520 4.072668 2.089890 11 C 6.634383 4.059766 5.193806 3.816556 1.342292 12 C 4.123247 3.028621 5.815438 2.423160 1.450900 13 C 4.056689 2.866068 4.885385 1.408375 2.498446 14 C 2.846035 2.954685 5.892805 2.440069 3.849951 15 C 3.682430 3.788086 5.652006 2.938053 5.055833 16 C 1.735499 4.155399 7.202327 2.969506 4.266515 17 C 1.717642 6.249243 9.581409 5.039294 5.943195 18 C 2.538245 6.266448 8.862639 4.137500 5.315381 19 C 8.182469 11.487156 12.408914 8.023782 9.047607 20 C 3.982848 7.552039 9.588951 4.813410 5.990623 21 C 4.697203 8.619385 10.934225 6.137292 6.981132 22 C 6.069505 9.845434 11.749006 7.019372 7.868355 23 C 6.754115 10.125820 11.354644 6.811456 7.890600 24 C 6.289968 9.242292 10.067867 5.651308 7.031187 25 C 4.976023 7.927456 9.114828 4.519528 6.029227 26 C 5.267874 2.368230 3.622107 2.362953 3.003762 27 C 6.443256 3.616839 2.346577 2.660825 3.628748 28 C 7.592332 4.068847 1.347549 4.043701 4.643278 29 C 7.810925 3.613116 2.351654 4.953882 5.129330 30 C 6.875913 2.343485 3.606953 4.800492 4.708724 31 C 5.566309 1.356182 4.060373 3.684726 3.686308 32 H 8.101416 6.957154 6.747175 4.797325 3.132421 33 H 6.791514 3.460432 5.008353 4.307886 2.130956 34 H 4.166001 4.760576 5.754832 0.977542 3.254153 35 H 2.844792 2.214399 6.204501 3.355865 4.130798 36 H 2.453300 7.156453 10.659155 6.104579 6.875426 37 H 4.421948 8.615598 11.441108 6.642700 7.251558 38 H 6.765119 10.695510 12.790062 8.042075 8.718379 39 H 7.113217 9.696032 9.927980 5.826856 7.345700 40 H 4.919423 7.332045 8.119779 3.662031 5.535336 41 H 6.611297 4.506245 2.583109 2.270333 3.739122 42 H 8.838493 4.501991 2.593404 5.997513 6.096357 43 H 7.291788 2.555571 4.506890 5.766382 5.445614 44 H 4.150390 2.347126 6.143513 3.361920 2.075895 45 H 3.569844 3.855395 6.755257 2.717711 2.046112 46 H 4.178830 4.639181 5.568135 2.600684 5.174475 47 H 3.407482 4.351603 6.626977 3.924871 5.958953 48 H 4.578499 3.481215 4.925619 3.329726 5.270162 6 7 8 9 10 6 N 0.000000 7 N 2.252421 0.000000 8 N 4.417769 6.397485 0.000000 9 N 9.048533 11.143250 7.627031 0.000000 10 C 1.317470 1.358800 5.715277 9.824238 0.000000 11 C 2.198696 1.321447 5.620613 11.215599 2.092493 12 C 2.442340 3.605439 3.297879 9.912016 3.483129 13 C 3.304823 4.409824 2.966162 9.995422 4.296687 14 C 4.624094 5.894003 2.481004 10.050645 5.738395 15 C 5.737997 6.929477 3.204309 10.415774 6.781131 16 C 4.739020 6.432764 1.300776 8.884046 6.006296 17 C 6.093824 8.066052 2.304316 7.744288 7.405037 18 C 5.251408 7.354821 1.382395 6.854384 6.557687 19 C 8.125751 10.277550 6.484859 1.157847 8.987765 20 C 5.593722 7.822276 2.467754 5.380918 6.821956 21 C 6.513716 8.743911 3.729922 4.821880 7.695078 22 C 7.206021 9.442385 4.874259 3.500695 8.280544 23 C 7.088180 9.303250 5.084335 2.590883 8.072379 24 C 6.252026 8.441589 4.254139 3.507498 7.241937 25 C 5.448327 7.660959 2.876643 4.827076 6.573697 26 C 4.016218 4.350690 4.440960 11.365161 4.644493 27 C 4.367115 4.429272 5.239887 11.605480 4.739144 28 C 5.449261 5.000428 6.583301 12.936664 5.582918 29 C 6.155358 5.478986 7.230072 13.985737 6.276231 30 C 5.915282 5.415460 6.677927 13.797297 6.208027 31 C 4.916555 4.872518 5.341270 12.549903 5.443302 32 H 2.100354 2.153249 6.347299 9.531285 1.081405 33 H 3.227402 2.148879 6.108059 12.161589 3.151355 34 H 3.275849 5.049560 1.967905 8.194735 4.413819 35 H 5.115983 6.132329 3.313872 10.930912 6.164538 36 H 6.976529 8.965687 3.347038 7.695051 8.272691 37 H 6.914889 9.084335 4.066818 5.624100 8.117353 38 H 8.045152 10.253680 5.829796 3.482588 9.086147 39 H 6.483032 8.573042 4.893950 3.494930 7.352532 40 H 5.027703 7.148836 2.534908 5.640820 6.133387 41 H 4.148765 4.484902 5.018158 10.843577 4.528836 42 H 7.099719 6.201216 8.305392 15.001927 7.097456 43 H 6.719264 6.099816 7.418027 14.681467 6.988284 44 H 3.266795 3.964335 3.983791 10.803363 4.129649 45 H 2.528662 4.187177 2.658126 9.038922 3.757018 46 H 5.625297 6.959921 3.036482 9.712728 6.657231 47 H 6.639756 7.916897 3.501490 10.605306 7.743539 48 H 6.084726 6.945121 4.207965 11.381974 6.985491 11 12 13 14 15 11 C 0.000000 12 C 2.527707 0.000000 13 C 3.381163 1.552584 0.000000 14 C 4.790139 2.544321 1.563932 0.000000 15 C 5.893862 3.919167 2.563177 1.535026 0.000000 16 C 5.442677 2.949779 2.529613 1.508171 2.485859 17 C 7.217960 4.776851 4.833651 3.918894 4.668831 18 C 6.643539 4.329019 4.277988 3.676232 4.369081 19 C 10.261876 8.841147 8.914578 8.922145 9.314291 20 C 7.329802 5.280513 5.285051 4.941697 5.517064 21 C 8.307916 6.317720 6.524128 6.146048 6.799223 22 C 9.167841 7.381210 7.585891 7.343657 7.921912 23 C 9.154531 7.556806 7.614547 7.541801 7.977706 24 C 8.278288 6.718619 6.589727 6.606161 6.926800 25 C 7.322146 5.534724 5.340431 5.247109 5.613641 26 C 3.289703 2.516587 1.525988 2.538948 3.025298 27 C 3.686716 3.575634 2.539147 3.635653 3.707537 28 C 4.345524 4.713329 3.808287 4.774028 4.701438 29 C 4.668231 5.079111 4.349900 5.118407 5.134191 30 C 4.359249 4.398468 3.844560 4.404801 4.660503 31 C 3.676612 3.119548 2.556545 3.105972 3.629985 32 H 3.136862 4.470114 5.222980 6.644664 7.628922 33 H 1.080176 2.860915 3.585785 4.860076 5.923089 34 H 4.408802 2.665695 1.927594 2.473613 3.029361 35 H 4.907264 2.759407 2.164423 1.091405 2.151571 36 H 8.143263 5.741557 5.894166 4.954449 5.663243 37 H 8.562128 6.485148 6.816714 6.307550 7.064260 38 H 10.001704 8.242380 8.545529 8.270980 8.895754 39 H 8.520411 7.170699 6.928772 7.082962 7.273824 40 H 6.783716 5.055760 4.628491 4.629204 4.849035 41 H 3.970751 3.816741 2.738335 3.889873 3.863086 42 H 5.498164 6.125989 5.432865 6.168158 6.099096 43 H 5.017043 5.080627 4.689721 5.069347 5.363241 44 H 2.729098 1.088832 2.186753 2.807352 4.235307 45 H 3.301893 1.088743 2.177696 2.743673 4.175212 46 H 6.076602 4.213272 2.788389 2.170117 1.091374 47 H 6.841478 4.708645 3.511582 2.169527 1.091458 48 H 5.886973 4.257817 2.833502 2.176474 1.091359 16 17 18 19 20 16 C 0.000000 17 C 2.433347 0.000000 18 C 2.228772 1.363337 0.000000 19 C 7.734412 6.601486 5.696574 0.000000 20 C 3.598499 2.532150 1.473524 4.223118 0.000000 21 C 4.717417 3.025431 2.500967 3.714942 1.399930 22 C 5.972514 4.400184 3.771253 2.451201 2.418863 23 C 6.317963 5.193209 4.263512 1.433068 2.790050 24 C 5.542454 4.933280 3.763536 2.450445 2.419752 25 C 4.161636 3.753779 2.487780 3.714574 1.399460 26 C 3.872690 6.257171 5.772889 10.310471 6.784414 27 C 4.905671 7.279843 6.613346 10.612853 7.443641 28 C 6.148483 8.557395 7.957705 11.961471 8.821489 29 C 6.576997 8.984411 8.571403 12.971704 9.583523 30 C 5.848952 8.183033 7.946783 12.735403 9.088366 31 C 4.504922 6.823572 6.586797 11.469707 7.746409 32 H 6.800667 8.025245 7.087351 8.790923 7.140707 33 H 5.707659 7.604525 7.174412 11.176902 8.014926 34 H 2.471609 4.254339 3.239087 7.136852 3.843243 35 H 2.117915 4.262770 4.327193 9.789726 5.698222 36 H 3.491588 1.079490 2.205483 6.593365 2.932088 37 H 4.820879 2.741443 2.725056 4.579948 2.159789 38 H 6.857378 5.063147 4.643013 2.674924 3.400980 39 H 6.184165 5.870052 4.631981 2.673976 3.402268 40 H 3.787048 4.023297 2.688811 4.586972 2.149883 41 H 4.949536 7.214065 6.374437 9.894008 7.021620 42 H 7.640065 10.048304 9.648961 14.001770 10.658216 43 H 6.475647 8.716305 8.623065 13.601938 9.838704 44 H 3.333768 5.082050 4.910571 9.717165 6.004982 45 H 2.544210 3.926819 3.461575 7.955286 4.360418 46 H 2.774419 4.798195 4.222975 8.647414 5.140240 47 H 2.688453 4.466032 4.413109 9.494695 5.621672 48 H 3.440512 5.701674 5.423574 10.295236 6.563638 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.405282 1.399158 0.000000 24 C 2.787531 2.425511 1.398069 0.000000 25 C 2.412825 2.786306 2.404387 1.384075 0.000000 26 C 8.043773 9.086370 9.047158 7.953810 6.746013 27 C 8.764021 9.679089 9.445249 8.238458 7.150963 28 C 10.141877 11.062540 10.813431 9.589615 8.520834 29 C 10.861761 11.880857 11.761419 10.597252 9.448950 30 C 10.297876 11.412498 11.453446 10.385803 9.153617 31 C 8.934272 10.068312 10.162461 9.142363 7.882295 32 H 7.929682 8.344809 8.022571 7.238341 6.765338 33 H 9.011998 9.961274 10.016642 9.132574 8.093504 34 H 5.180704 6.064659 5.887511 4.757115 3.572786 35 H 6.788690 8.057224 8.386653 7.540799 6.169743 36 H 2.927399 4.244107 5.257454 5.271312 4.275343 37 H 1.083641 2.130950 3.382957 3.870989 3.399730 38 H 2.143696 1.083617 2.157706 3.407495 3.869906 39 H 3.871392 3.407809 2.156770 1.083867 2.145314 40 H 3.393622 3.869021 3.386559 2.139155 1.082742 41 H 8.364609 9.166042 8.797831 7.534596 6.547429 42 H 11.941977 12.952780 12.808921 11.626111 10.496720 43 H 10.997033 12.163678 12.291410 11.274026 10.009888 44 H 6.951537 8.095436 8.403626 7.645165 6.425491 45 H 5.305222 6.382347 6.653233 5.932236 4.758531 46 H 6.490337 7.486535 7.373391 6.226108 4.991334 47 H 6.810467 7.976524 8.141304 7.187297 5.869599 48 H 7.859815 8.970709 8.980091 7.879395 6.592921 26 27 28 29 30 26 C 0.000000 27 C 1.393021 0.000000 28 C 2.403002 1.383598 0.000000 29 C 2.823963 2.427477 1.383122 0.000000 30 C 2.442491 2.784314 2.377080 1.388713 0.000000 31 C 1.392498 2.374070 2.712864 2.389181 1.382382 32 H 5.613849 5.569687 6.385051 7.168550 7.207098 33 H 3.140206 3.638005 4.041789 4.052239 3.604954 34 H 3.199303 3.624007 5.005730 5.882810 5.633526 35 H 2.742878 4.024397 4.966637 5.011549 4.049715 36 H 7.309876 8.354411 9.625234 10.019145 9.172304 37 H 8.337469 9.194354 10.552726 11.156181 10.469619 38 H 10.057967 10.696465 12.079660 12.865250 12.349369 39 H 8.183182 8.286234 9.591595 10.694771 10.623208 40 H 5.940787 6.228724 7.580113 8.562181 8.361193 41 H 2.146713 1.081197 2.143014 3.399868 3.865356 42 H 3.906951 3.402291 2.144965 1.083227 2.162415 43 H 3.408027 3.866937 3.374844 2.162558 1.083217 44 H 2.748868 3.988350 4.924112 4.988366 4.063963 45 H 3.462086 4.480124 5.701859 6.131572 5.435467 46 H 3.366734 3.727224 4.815104 5.510051 5.270143 47 H 4.026528 4.764831 5.678057 5.989092 5.415960 48 H 2.700487 3.228257 3.971384 4.285280 3.892864 31 32 33 34 35 31 C 0.000000 32 H 6.479957 0.000000 33 H 3.115022 4.166813 0.000000 34 H 4.429379 5.047735 4.982593 0.000000 35 H 2.784208 7.146103 4.765760 3.485093 0.000000 36 H 7.817906 8.847327 8.530742 5.298331 5.206885 37 H 9.089590 8.424217 9.191380 5.719149 6.796554 38 H 10.992180 9.112366 10.793326 7.092875 8.920816 39 H 9.450655 7.249675 9.408544 5.022775 8.081152 40 H 7.145248 6.385124 7.524854 2.760837 5.637141 41 H 3.363220 5.214789 4.193945 3.196464 4.520944 42 H 3.383473 7.944513 4.817185 6.936419 6.015825 43 H 2.133201 8.008251 4.122070 6.549605 4.511746 44 H 2.827783 5.166763 2.687894 3.641582 2.578066 45 H 4.113752 4.607863 3.787679 2.555725 3.070783 46 H 4.276696 7.396178 6.264936 2.589553 3.059501 47 H 4.428895 8.590336 6.834565 3.844387 2.508747 48 H 3.100948 7.872894 5.763244 3.698274 2.473158 36 37 38 39 40 36 H 0.000000 37 H 2.316075 0.000000 38 H 4.705217 2.453570 0.000000 39 H 6.282402 4.954832 4.303265 0.000000 40 H 4.745371 4.295531 4.952630 2.467813 0.000000 41 H 8.291178 8.907517 10.207657 7.476408 5.575149 42 H 11.077983 12.238872 13.941228 11.686051 9.591004 43 H 9.653791 11.082314 13.066283 11.566718 9.263082 44 H 5.977582 6.968918 8.896670 8.163182 6.004248 45 H 4.843429 5.438045 7.207714 6.493807 4.450561 46 H 5.803502 6.912450 8.507552 6.457564 4.118825 47 H 5.349922 6.980246 8.900124 7.612661 5.219077 48 H 6.692625 8.125631 9.954535 8.152326 5.764231 41 42 43 44 45 41 H 0.000000 42 H 4.282703 0.000000 43 H 4.948093 2.522465 0.000000 44 H 4.473144 5.987421 4.544489 0.000000 45 H 4.556757 7.189241 6.087842 1.767396 0.000000 46 H 3.572832 6.468485 6.093937 4.764596 4.381317 47 H 4.942103 6.904819 5.982817 4.911251 4.822718 48 H 3.580238 5.181841 4.584221 4.452983 4.750077 46 47 48 46 H 0.000000 47 H 1.772915 0.000000 48 H 1.773643 1.767308 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331253 0.0727408 0.0650168 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2749008704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.033889 0.004233 -0.004373 Rot= 0.999999 0.000025 0.000740 -0.000677 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3435 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3134 1482. Error on total polarization charges = 0.01095 SCF Done: E(RCAM-B3LYP) = -1794.77799471 A.U. after 11 cycles NFock= 11 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 -0.000265044 0.000668000 -0.000328220 2 9 -0.000077922 0.001311695 0.000207732 3 9 -0.000856274 0.000194991 0.000444425 4 8 -0.001321637 -0.001074019 0.001604781 5 7 0.001282904 -0.000563583 0.001395039 6 7 -0.000488756 -0.001925373 0.001318055 7 7 -0.000834033 0.000755921 -0.000898566 8 7 -0.000035835 -0.000248074 -0.001241997 9 7 -0.000340757 0.000451528 -0.000886686 10 6 -0.003235799 0.000274994 -0.001730165 11 6 0.002221182 0.001049049 0.000523496 12 6 0.001751981 0.000232424 -0.000455322 13 6 -0.001076704 0.000045199 0.000180531 14 6 0.000049857 0.000019507 0.000633936 15 6 0.000191381 0.000021486 0.000253895 16 6 0.000022665 -0.000895820 0.000272547 17 6 -0.000112345 -0.000084242 -0.000262066 18 6 0.000853962 -0.000166768 -0.000303981 19 6 0.000460953 -0.000804126 0.001696216 20 6 0.000443085 -0.000098148 0.000049203 21 6 0.000436086 -0.000242783 -0.000863690 22 6 0.000600473 -0.000163202 -0.000728393 23 6 0.000220701 0.000106780 -0.000229571 24 6 -0.000849560 0.000234568 0.000680315 25 6 -0.000842033 0.000249303 0.000196107 26 6 -0.000348556 -0.001241865 -0.000477869 27 6 -0.000014016 0.000087129 0.000425440 28 6 0.000726177 -0.000021614 -0.000355399 29 6 0.000299258 -0.000169668 -0.000161512 30 6 -0.000003672 -0.000078043 0.000189072 31 6 0.000029561 -0.000019467 -0.000096374 32 1 -0.000326614 -0.000071164 -0.000170246 33 1 0.000315357 0.000213631 -0.000354947 34 1 0.000840965 0.001465310 -0.000012163 35 1 0.000281736 -0.000196709 0.000208248 36 1 0.000112589 -0.000017011 -0.000127914 37 1 -0.000130049 0.000153443 -0.000106043 38 1 0.000341788 -0.000128003 0.000047311 39 1 -0.000011006 0.000023358 0.000307339 40 1 -0.000192047 0.000186477 -0.000030492 41 1 0.000078972 -0.000026822 0.000130750 42 1 0.000101226 -0.000051482 0.000088865 43 1 -0.000105563 0.000007588 0.000080570 44 1 -0.000542406 0.000543822 -0.000761571 45 1 0.000419845 0.000079955 -0.000080616 46 1 -0.000137355 0.000000135 -0.000241173 47 1 -0.000202063 -0.000190688 -0.000023608 48 1 0.000267339 0.000102382 -0.000005293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235799 RMS 0.000678707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002783991 RMS 0.000627345 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= 1.87D-04 DEPred=-3.56D-04 R=-5.24D-01 Trust test=-5.24D-01 RLast= 2.28D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00216 0.00299 0.00314 0.00583 0.00755 Eigenvalues --- 0.01067 0.01115 0.01232 0.01455 0.01536 Eigenvalues --- 0.01629 0.01686 0.01710 0.01812 0.01831 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 0.02243 0.02263 0.02267 0.02273 Eigenvalues --- 0.02282 0.02297 0.02301 0.02380 0.02480 Eigenvalues --- 0.02520 0.02551 0.02585 0.04174 0.04426 Eigenvalues --- 0.04824 0.05362 0.05431 0.05525 0.05616 Eigenvalues --- 0.05829 0.06631 0.07265 0.09534 0.12609 Eigenvalues --- 0.14838 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 0.16052 0.16479 Eigenvalues --- 0.17482 0.17741 0.19577 0.21946 0.22114 Eigenvalues --- 0.22299 0.22689 0.23319 0.23513 0.23695 Eigenvalues --- 0.23728 0.24365 0.24624 0.24838 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26072 0.27378 0.27954 0.28967 0.29237 Eigenvalues --- 0.30509 0.31407 0.32881 0.34177 0.34558 Eigenvalues --- 0.34657 0.34710 0.34753 0.34881 0.35155 Eigenvalues --- 0.35420 0.35467 0.35533 0.35555 0.35581 Eigenvalues --- 0.35624 0.35647 0.35846 0.35917 0.36060 Eigenvalues --- 0.36209 0.37846 0.40328 0.42144 0.42808 Eigenvalues --- 0.43230 0.43368 0.43957 0.46061 0.46424 Eigenvalues --- 0.46935 0.47085 0.47184 0.47251 0.47435 Eigenvalues --- 0.48245 0.48474 0.48623 0.50121 0.51543 Eigenvalues --- 0.52111 0.53273 0.54089 0.55742 0.59768 Eigenvalues --- 0.62736 0.64944 1.29833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.18125536D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36514 0.34191 0.29294 Iteration 1 RMS(Cart)= 0.11261179 RMS(Int)= 0.00121597 Iteration 2 RMS(Cart)= 0.00358926 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00044 0.00256 -0.00489 -0.00233 3.27729 R2 3.24587 0.00045 0.00175 -0.00215 -0.00039 3.24548 R3 2.56281 0.00048 0.00229 -0.00326 -0.00097 2.56184 R4 2.54650 -0.00098 -0.00525 0.00773 0.00248 2.54898 R5 2.66144 -0.00034 -0.00486 0.00748 0.00262 2.66406 R6 1.84729 -0.00087 -0.00365 0.00574 0.00209 1.84938 R7 2.55785 -0.00166 -0.00117 0.00048 -0.00069 2.55716 R8 2.53656 0.00145 0.00387 -0.00493 -0.00106 2.53550 R9 2.74180 -0.00105 -0.00546 0.00776 0.00230 2.74411 R10 2.48966 -0.00004 -0.00038 0.00055 0.00017 2.48983 R11 2.56776 -0.00020 -0.00035 0.00032 -0.00003 2.56773 R12 2.49717 -0.00278 -0.00504 0.00602 0.00097 2.49815 R13 2.45811 -0.00068 -0.00186 0.00282 0.00097 2.45908 R14 2.61235 -0.00068 -0.00106 0.00123 0.00017 2.61252 R15 2.18801 -0.00097 -0.00094 0.00120 0.00025 2.18827 R16 2.04356 -0.00037 -0.00061 0.00048 -0.00013 2.04343 R17 2.04124 0.00013 0.00044 -0.00062 -0.00018 2.04106 R18 2.93396 -0.00032 -0.00033 0.00042 0.00009 2.93405 R19 2.05759 0.00090 0.00148 -0.00145 0.00003 2.05763 R20 2.05743 -0.00014 0.00090 -0.00161 -0.00071 2.05672 R21 2.95540 -0.00054 -0.00121 0.00262 0.00142 2.95682 R22 2.88370 -0.00046 0.00007 -0.00132 -0.00125 2.88245 R23 2.90078 0.00006 -0.00009 0.00024 0.00016 2.90094 R24 2.85003 -0.00159 -0.00219 0.00274 0.00055 2.85057 R25 2.06246 -0.00038 0.00079 -0.00145 -0.00065 2.06180 R26 2.06240 -0.00015 -0.00039 0.00044 0.00005 2.06245 R27 2.06256 0.00027 0.00062 -0.00062 -0.00000 2.06255 R28 2.06237 0.00003 -0.00001 0.00001 0.00000 2.06237 R29 2.57633 0.00056 0.00035 -0.00037 -0.00002 2.57631 R30 2.03994 -0.00016 -0.00032 0.00030 -0.00002 2.03992 R31 2.78456 0.00018 0.00004 0.00021 0.00026 2.78481 R32 2.70811 0.00073 0.00151 -0.00164 -0.00013 2.70798 R33 2.64548 -0.00073 -0.00146 0.00163 0.00018 2.64566 R34 2.64460 -0.00112 -0.00174 0.00176 0.00003 2.64462 R35 2.61406 0.00044 0.00010 0.00024 0.00034 2.61440 R36 2.04779 0.00013 0.00058 -0.00079 -0.00020 2.04758 R37 2.64402 -0.00100 -0.00128 0.00109 -0.00019 2.64384 R38 2.04774 -0.00002 0.00021 -0.00038 -0.00016 2.04757 R39 2.64197 -0.00060 -0.00111 0.00118 0.00007 2.64204 R40 2.61552 0.00051 0.00027 0.00005 0.00032 2.61584 R41 2.04821 -0.00013 0.00004 -0.00024 -0.00019 2.04802 R42 2.04609 -0.00000 0.00012 -0.00020 -0.00007 2.04601 R43 2.63243 -0.00034 -0.00054 0.00043 -0.00011 2.63231 R44 2.63144 0.00057 0.00000 0.00040 0.00040 2.63184 R45 2.61462 -0.00020 0.00058 -0.00115 -0.00057 2.61406 R46 2.04317 0.00012 0.00009 0.00006 0.00014 2.04331 R47 2.61372 -0.00031 0.00037 -0.00083 -0.00046 2.61327 R48 2.62429 0.00028 0.00014 0.00008 0.00022 2.62451 R49 2.04700 -0.00009 -0.00006 -0.00002 -0.00008 2.04692 R50 2.61232 -0.00010 -0.00042 0.00062 0.00020 2.61252 R51 2.04698 0.00005 0.00021 -0.00027 -0.00006 2.04693 A1 1.56391 -0.00097 -0.00185 0.00209 0.00025 1.56415 A2 1.85668 0.00019 0.00712 -0.01013 -0.00301 1.85368 A3 1.90747 0.00108 0.00034 0.00167 0.00200 1.90947 A4 2.11329 -0.00075 -0.00464 0.00581 0.00117 2.11446 A5 2.26183 -0.00032 0.00418 -0.00723 -0.00305 2.25878 A6 1.79697 -0.00249 -0.00269 -0.00052 -0.00321 1.79376 A7 1.79144 -0.00148 -0.00097 -0.00199 -0.00296 1.78848 A8 1.95992 -0.00020 0.00029 0.00001 0.00031 1.96024 A9 2.00042 0.00257 0.00297 0.00067 0.00364 2.00406 A10 2.12779 -0.00132 -0.00123 -0.00087 -0.00210 2.12570 A11 2.15494 -0.00124 -0.00173 0.00019 -0.00154 2.15339 A12 1.92847 0.00033 0.00035 0.00017 0.00053 1.92900 A13 2.14391 0.00030 0.00051 0.00026 0.00077 2.14469 A14 2.21071 -0.00063 -0.00082 -0.00052 -0.00134 2.20937 A15 1.96410 0.00110 0.00073 0.00123 0.00196 1.96606 A16 1.89907 -0.00034 0.00363 -0.00675 -0.00312 1.89595 A17 1.85838 -0.00051 -0.00290 0.00275 -0.00016 1.85822 A18 1.92915 -0.00058 -0.00362 0.00492 0.00130 1.93045 A19 1.91678 -0.00009 0.00041 -0.00091 -0.00051 1.91627 A20 1.89389 0.00041 0.00190 -0.00148 0.00041 1.89430 A21 1.91547 -0.00030 0.00235 -0.00474 -0.00239 1.91307 A22 1.92418 -0.00093 -0.00328 0.00656 0.00329 1.92748 A23 1.87107 0.00063 -0.00112 -0.00016 -0.00128 1.86979 A24 1.91029 0.00151 0.00179 0.00128 0.00308 1.91336 A25 1.91390 -0.00101 -0.00127 0.00078 -0.00049 1.91341 A26 1.92863 0.00007 0.00146 -0.00380 -0.00235 1.92628 A27 1.94783 0.00036 -0.00203 0.00220 0.00019 1.94802 A28 1.93458 -0.00025 -0.00415 0.00937 0.00524 1.93981 A29 1.88273 -0.00008 0.00187 -0.00392 -0.00206 1.88067 A30 1.91183 -0.00087 -0.00144 -0.00092 -0.00234 1.90949 A31 1.89954 -0.00010 0.00286 -0.00552 -0.00266 1.89688 A32 1.88576 0.00099 0.00321 -0.00167 0.00153 1.88729 A33 1.92496 0.00029 -0.00256 0.00446 0.00191 1.92687 A34 1.92406 0.00015 0.00255 -0.00328 -0.00073 1.92333 A35 1.93378 -0.00025 -0.00042 -0.00014 -0.00056 1.93322 A36 1.89586 -0.00013 0.00110 -0.00167 -0.00057 1.89529 A37 1.89713 -0.00016 -0.00169 0.00188 0.00019 1.89732 A38 1.88710 0.00008 0.00105 -0.00132 -0.00027 1.88683 A39 1.98203 0.00114 0.00105 -0.00108 -0.00005 1.98199 A40 2.13818 0.00150 -0.00150 0.00353 0.00200 2.14018 A41 2.16259 -0.00265 0.00056 -0.00297 -0.00244 2.16015 A42 1.92711 0.00050 0.00064 -0.00007 0.00057 1.92768 A43 2.10969 -0.00021 0.00147 -0.00268 -0.00120 2.10849 A44 2.24616 -0.00029 -0.00213 0.00276 0.00063 2.24679 A45 1.99172 -0.00047 -0.00012 -0.00101 -0.00113 1.99059 A46 2.08606 0.00026 -0.00055 0.00161 0.00106 2.08712 A47 2.20535 0.00021 0.00066 -0.00059 0.00007 2.20542 A48 2.11153 0.00024 0.00144 -0.00198 -0.00054 2.11099 A49 2.09360 0.00021 -0.00026 0.00093 0.00068 2.09427 A50 2.07805 -0.00045 -0.00119 0.00105 -0.00014 2.07792 A51 2.10668 0.00032 0.00073 -0.00061 0.00012 2.10680 A52 2.09957 -0.00034 -0.00162 0.00183 0.00021 2.09978 A53 2.07683 0.00002 0.00087 -0.00119 -0.00032 2.07650 A54 2.08807 0.00034 0.00160 -0.00193 -0.00034 2.08774 A55 2.09776 0.00021 0.00188 -0.00232 -0.00044 2.09732 A56 2.09732 -0.00054 -0.00348 0.00426 0.00078 2.09810 A57 2.09208 0.00017 0.00097 -0.00112 -0.00015 2.09193 A58 2.09234 0.00065 0.00244 -0.00289 -0.00044 2.09190 A59 2.09875 -0.00082 -0.00341 0.00401 0.00059 2.09935 A60 2.08718 0.00059 0.00267 -0.00318 -0.00052 2.08667 A61 2.09705 -0.00058 -0.00340 0.00413 0.00073 2.09779 A62 2.09894 -0.00001 0.00074 -0.00095 -0.00022 2.09872 A63 2.10759 0.00003 -0.00040 0.00068 0.00028 2.10787 A64 2.08525 -0.00028 -0.00214 0.00281 0.00068 2.08592 A65 2.09031 0.00025 0.00255 -0.00351 -0.00096 2.08935 A66 2.10868 -0.00158 -0.00196 0.00055 -0.00140 2.10728 A67 2.13379 0.00137 0.00084 0.00056 0.00141 2.13520 A68 2.04070 0.00021 0.00104 -0.00107 -0.00002 2.04067 A69 2.09206 0.00007 0.00027 -0.00052 -0.00025 2.09181 A70 2.09162 -0.00012 -0.00183 0.00266 0.00083 2.09245 A71 2.09951 0.00004 0.00155 -0.00215 -0.00059 2.09892 A72 2.06727 0.00010 0.00205 -0.00309 -0.00104 2.06623 A73 2.07515 -0.00011 -0.00039 0.00048 0.00008 2.07524 A74 2.14077 0.00001 -0.00166 0.00261 0.00096 2.14172 A75 2.06110 0.00003 0.00135 -0.00211 -0.00076 2.06035 A76 2.10066 -0.00012 -0.00287 0.00430 0.00143 2.10209 A77 2.12142 0.00009 0.00152 -0.00219 -0.00067 2.12074 A78 2.07911 0.00014 -0.00019 0.00055 0.00036 2.07947 A79 2.12167 0.00005 0.00158 -0.00234 -0.00076 2.12092 A80 2.08240 -0.00019 -0.00139 0.00179 0.00040 2.08280 A81 2.07668 0.00094 0.00136 -0.00088 0.00048 2.07716 A82 2.05388 -0.00048 -0.00057 0.00037 -0.00020 2.05368 A83 2.15262 -0.00046 -0.00080 0.00052 -0.00028 2.15234 A84 3.13236 0.00083 0.00719 0.00086 0.00805 3.14041 A85 3.14618 -0.00029 -0.00405 0.00424 0.00019 3.14637 D1 0.00415 -0.00009 -0.00440 0.00834 0.00394 0.00809 D2 3.11730 -0.00041 0.00110 -0.01176 -0.01069 3.10661 D3 0.00349 0.00008 0.00309 -0.00517 -0.00207 0.00141 D4 -3.11747 0.00006 0.00383 -0.00587 -0.00204 -3.11951 D5 1.27953 -0.00015 -0.04877 0.06154 0.01276 1.29229 D6 -0.82592 -0.00124 -0.05044 0.05882 0.00838 -0.81754 D7 -2.92612 -0.00117 -0.04965 0.05976 0.01012 -2.91600 D8 0.00093 0.00007 0.00166 -0.00227 -0.00060 0.00033 D9 3.10872 0.00012 -0.00143 0.00473 0.00329 3.11201 D10 -0.00156 -0.00008 -0.00167 0.00155 -0.00012 -0.00168 D11 -3.12966 -0.00011 -0.00586 0.00838 0.00253 -3.12713 D12 -3.10559 -0.00013 0.00204 -0.00659 -0.00456 -3.11014 D13 0.04950 -0.00017 -0.00215 0.00024 -0.00191 0.04759 D14 -1.56722 -0.00017 -0.01100 0.01737 0.00637 -1.56085 D15 2.57180 0.00008 -0.00948 0.01509 0.00562 2.57742 D16 0.53366 0.00004 -0.01197 0.01877 0.00679 0.54045 D17 1.53296 -0.00007 -0.01495 0.02622 0.01126 1.54423 D18 -0.61120 0.00017 -0.01343 0.02394 0.01051 -0.60069 D19 -2.64934 0.00013 -0.01593 0.02762 0.01169 -2.63766 D20 -0.00002 -0.00004 -0.00119 0.00234 0.00115 0.00113 D21 3.13320 0.00002 0.00004 0.00035 0.00039 3.13359 D22 -0.00088 -0.00001 0.00023 -0.00145 -0.00122 -0.00210 D23 -3.13395 -0.00007 -0.00102 0.00057 -0.00044 -3.13439 D24 0.00144 0.00005 0.00087 -0.00011 0.00075 0.00219 D25 3.12889 0.00009 0.00526 -0.00726 -0.00199 3.12690 D26 -0.01057 0.00007 0.00442 -0.00908 -0.00467 -0.01524 D27 -3.12326 0.00032 -0.00112 0.01122 0.01008 -3.11319 D28 0.01352 -0.00002 -0.00198 0.00503 0.00304 0.01657 D29 -3.13869 -0.00006 -0.00380 0.00645 0.00264 -3.13605 D30 0.94117 0.00016 -0.02200 0.02190 -0.00009 0.94108 D31 3.05501 -0.00022 -0.02341 0.02783 0.00442 3.05942 D32 -1.10984 0.00018 -0.02127 0.02444 0.00316 -1.10668 D33 3.06836 0.00008 -0.01942 0.01762 -0.00180 3.06656 D34 -1.10098 -0.00031 -0.02083 0.02354 0.00271 -1.09827 D35 1.01736 0.00009 -0.01870 0.02015 0.00145 1.01881 D36 -1.12573 0.00017 -0.01909 0.01829 -0.00080 -1.12653 D37 0.98811 -0.00022 -0.02050 0.02421 0.00371 0.99182 D38 3.10645 0.00018 -0.01836 0.02082 0.00245 3.10891 D39 -1.01292 -0.00068 -0.02183 -0.06043 -0.08225 -1.09517 D40 1.12319 -0.00172 -0.02798 -0.05341 -0.08139 1.04180 D41 -3.09872 -0.00072 -0.02534 -0.05246 -0.07780 3.10667 D42 -3.12147 -0.00068 -0.02384 -0.05951 -0.08336 3.07836 D43 -0.98537 -0.00172 -0.02999 -0.05250 -0.08249 -1.06786 D44 1.07591 -0.00072 -0.02735 -0.05155 -0.07890 0.99701 D45 1.05229 -0.00044 -0.02436 -0.05890 -0.08325 0.96905 D46 -3.09479 -0.00148 -0.03050 -0.05188 -0.08238 3.10602 D47 -1.03351 -0.00048 -0.02786 -0.05093 -0.07879 -1.11230 D48 -0.03663 0.00043 0.01632 0.00643 0.02274 -0.01389 D49 3.11224 0.00083 0.02441 0.00058 0.02500 3.13724 D50 2.04192 -0.00013 0.01779 0.00109 0.01887 2.06079 D51 -1.09239 0.00027 0.02588 -0.00476 0.02112 -1.07127 D52 -2.13400 0.00114 0.02013 0.00076 0.02088 -2.11311 D53 1.01488 0.00154 0.02822 -0.00509 0.02314 1.03801 D54 1.00983 -0.00030 -0.00919 0.01713 0.00793 1.01777 D55 3.10336 -0.00018 -0.00783 0.01581 0.00797 3.11133 D56 -1.09156 -0.00014 -0.00514 0.01194 0.00680 -1.08476 D57 -1.13927 0.00038 -0.00156 0.00434 0.00278 -1.13650 D58 0.95425 0.00050 -0.00020 0.00302 0.00282 0.95707 D59 3.04252 0.00055 0.00249 -0.00085 0.00165 3.04417 D60 3.08566 -0.00025 -0.00628 0.01010 0.00381 3.08947 D61 -1.10400 -0.00013 -0.00492 0.00877 0.00385 -1.10014 D62 0.98427 -0.00008 -0.00222 0.00490 0.00268 0.98695 D63 2.41383 -0.00003 -0.01406 0.00719 -0.00686 2.40697 D64 -0.75917 -0.00032 -0.00799 -0.01497 -0.02295 -0.78212 D65 -1.71243 -0.00034 -0.02037 0.01570 -0.00468 -1.71711 D66 1.39775 -0.00063 -0.01431 -0.00646 -0.02077 1.37698 D67 0.35440 -0.00038 -0.01588 0.00759 -0.00830 0.34610 D68 -2.81860 -0.00067 -0.00981 -0.01457 -0.02439 -2.84300 D69 -0.01013 -0.00005 -0.00136 0.00133 -0.00003 -0.01016 D70 -3.14025 -0.00001 0.00062 -0.00022 0.00040 -3.13985 D71 3.10877 -0.00003 -0.00210 0.00201 -0.00009 3.10868 D72 -0.02135 0.00002 -0.00012 0.00046 0.00034 -0.02102 D73 2.84002 0.00005 0.00167 -0.00167 0.00000 2.84002 D74 -0.30268 0.00003 0.00038 -0.00022 0.00016 -0.30252 D75 -0.31361 0.00000 -0.00040 -0.00006 -0.00046 -0.31407 D76 2.82688 -0.00002 -0.00169 0.00138 -0.00031 2.82657 D77 3.13051 -0.00003 -0.00254 0.00356 0.00102 3.13153 D78 -0.02699 -0.00006 -0.00452 0.00596 0.00144 -0.02554 D79 -0.00998 -0.00000 -0.00126 0.00212 0.00086 -0.00912 D80 3.11570 -0.00003 -0.00323 0.00452 0.00129 3.11699 D81 -3.13392 0.00004 0.00269 -0.00362 -0.00093 -3.13485 D82 -0.00166 0.00007 0.00432 -0.00578 -0.00146 -0.00311 D83 0.00659 0.00001 0.00142 -0.00220 -0.00077 0.00581 D84 3.13885 0.00004 0.00306 -0.00436 -0.00130 3.13754 D85 0.00696 -0.00001 -0.00017 -0.00005 -0.00022 0.00674 D86 3.13984 -0.00002 -0.00053 0.00040 -0.00013 3.13971 D87 -3.11893 0.00002 0.00180 -0.00245 -0.00064 -3.11958 D88 0.01395 0.00002 0.00144 -0.00200 -0.00056 0.01340 D89 3.13772 0.00003 0.00182 -0.00262 -0.00081 3.13692 D90 -0.00045 0.00003 0.00147 -0.00200 -0.00053 -0.00099 D91 0.00483 0.00002 0.00215 -0.00304 -0.00089 0.00395 D92 -3.13334 0.00002 0.00181 -0.00242 -0.00061 -3.13395 D93 -3.14107 -0.00002 -0.00166 0.00255 0.00089 -3.14017 D94 0.00496 -0.00004 -0.00266 0.00364 0.00098 0.00594 D95 -0.00289 -0.00002 -0.00131 0.00193 0.00062 -0.00227 D96 -3.14005 -0.00004 -0.00231 0.00302 0.00070 -3.13934 D97 -0.00023 -0.00000 -0.00014 0.00019 0.00004 -0.00019 D98 -3.13247 -0.00003 -0.00177 0.00232 0.00056 -3.13191 D99 3.13692 0.00002 0.00085 -0.00089 -0.00004 3.13688 D100 0.00469 -0.00001 -0.00077 0.00125 0.00048 0.00516 D101 -3.12879 0.00008 0.00286 -0.00223 0.00063 -3.12816 D102 0.01375 0.00017 0.00018 0.00265 0.00283 0.01658 D103 0.00590 -0.00030 -0.00482 0.00332 -0.00150 0.00440 D104 -3.13475 -0.00020 -0.00750 0.00820 0.00070 -3.13405 D105 -0.01442 0.00048 0.00045 0.00332 0.00377 -0.01065 D106 3.12880 -0.00013 -0.00381 0.00337 -0.00043 3.12837 D107 3.13418 0.00087 0.00828 -0.00232 0.00595 3.14013 D108 -0.00578 0.00027 0.00402 -0.00227 0.00175 -0.00403 D109 3.13822 0.00015 0.00272 -0.00226 0.00047 3.13869 D110 -0.00223 0.00012 0.00249 -0.00239 0.00010 -0.00213 D111 -0.00432 0.00005 0.00543 -0.00716 -0.00174 -0.00606 D112 3.13841 0.00002 0.00520 -0.00730 -0.00210 3.13631 D113 3.14076 0.00009 0.00074 0.00003 0.00077 3.14154 D114 0.00190 -0.00009 -0.00170 0.00154 -0.00017 0.00173 D115 -0.00197 0.00012 0.00097 0.00016 0.00114 -0.00084 D116 -3.14083 -0.00006 -0.00147 0.00167 0.00019 -3.14064 D117 0.00222 -0.00016 -0.00187 0.00096 -0.00091 0.00131 D118 -3.13748 -0.00028 -0.00264 0.00055 -0.00208 -3.13957 D119 3.14105 0.00002 0.00061 -0.00055 0.00005 3.14110 D120 0.00134 -0.00011 -0.00016 -0.00097 -0.00113 0.00022 D121 -3.13826 -0.00064 -0.00486 0.00017 -0.00469 3.14023 D122 0.00172 -0.00004 -0.00066 0.00012 -0.00054 0.00118 D123 0.00148 -0.00051 -0.00412 0.00057 -0.00355 -0.00206 D124 3.14147 0.00009 0.00009 0.00052 0.00061 -3.14111 Item Value Threshold Converged? Maximum Force 0.002784 0.000002 NO RMS Force 0.000627 0.000001 NO Maximum Displacement 0.431611 0.000006 NO RMS Displacement 0.113207 0.000004 NO Predicted change in Energy=-4.251445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977735 7.911947 6.693282 2 9 0 -1.989722 10.797231 2.795460 3 9 0 2.403570 9.338732 -0.017540 4 8 0 1.089624 8.453196 4.515201 5 7 0 1.120761 11.253980 5.062814 6 7 0 2.147621 11.002227 5.907388 7 7 0 2.687129 12.672137 4.491114 8 7 0 -0.489397 7.383615 6.508494 9 7 0 3.764397 4.198977 11.979912 10 6 0 3.059127 11.873688 5.525709 11 6 0 1.462622 12.248303 4.229331 12 6 0 -0.103175 10.474299 5.114999 13 6 0 -0.051831 9.219168 4.202488 14 6 0 -1.350971 8.370385 4.402576 15 6 0 -1.389126 7.163082 3.455199 16 6 0 -1.474801 7.892952 5.828119 17 6 0 -2.195041 7.199311 8.045730 18 6 0 -0.874407 6.992851 7.777484 19 6 0 2.982095 4.674957 11.271134 20 6 0 0.120066 6.400128 8.689281 21 6 0 -0.120706 6.324347 10.066361 22 6 0 0.811306 5.756143 10.916367 23 6 0 2.010625 5.259343 10.394651 24 6 0 2.267291 5.334579 9.022366 25 6 0 1.325262 5.901852 8.181585 26 6 0 0.081610 9.650082 2.745391 27 6 0 1.198428 9.288608 1.995462 28 6 0 1.308121 9.702835 0.680206 29 6 0 0.343565 10.472664 0.056223 30 6 0 -0.777045 10.837391 0.791105 31 6 0 -0.884382 10.422850 2.105605 32 1 0 4.021512 11.942270 6.013968 33 1 0 0.796120 12.633762 3.471855 34 1 0 0.897971 8.012997 5.367988 35 1 0 -2.205200 9.013078 4.184290 36 1 0 -2.747996 6.958877 8.941110 37 1 0 -1.036936 6.724421 10.484104 38 1 0 0.616632 5.703647 11.980972 39 1 0 3.195914 4.947399 8.619507 40 1 0 1.517556 5.953238 7.117335 41 1 0 1.974688 8.683062 2.442547 42 1 0 0.466737 10.775887 -0.976334 43 1 0 -1.567633 11.437786 0.357759 44 1 0 -0.936997 11.116752 4.836453 45 1 0 -0.231696 10.170848 6.152278 46 1 0 -0.516393 6.527225 3.613880 47 1 0 -2.288294 6.571136 3.635126 48 1 0 -1.400228 7.488763 2.413627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.949146 0.000000 3 F 8.719478 5.416752 0.000000 4 O 4.645471 4.234900 4.801705 0.000000 5 N 5.534012 3.876160 5.578868 2.853987 0.000000 6 N 6.036285 5.181093 6.159343 3.091133 1.353191 7 N 7.720080 5.316338 5.614263 4.511326 2.188954 8 N 2.550511 5.262164 7.401409 2.758719 4.434223 9 N 9.337610 12.688617 13.122796 8.998594 10.227812 10 C 7.314528 5.839854 6.130527 4.074290 2.087000 11 C 6.677710 4.010022 5.233249 3.824093 1.341730 12 C 4.161696 3.007259 5.823765 2.422268 1.452118 13 C 4.058793 2.868001 4.883842 1.409759 2.501118 14 C 2.846729 2.980000 5.879770 2.444594 3.854931 15 C 3.683702 3.742060 5.583718 2.988678 5.061562 16 C 1.734267 4.230484 7.162664 2.934944 4.314991 17 C 1.717433 6.368086 9.525789 4.982558 6.027659 18 C 2.538547 6.366930 8.775573 4.078298 5.432067 19 C 8.182568 11.577489 12.227823 7.968637 9.235332 20 C 3.983212 7.650022 9.468818 4.751639 6.141053 21 C 4.696888 8.738759 10.823287 6.067312 7.132883 22 C 6.069496 9.960294 11.615532 6.951726 8.036546 23 C 6.754271 10.218545 11.189706 6.754026 8.071927 24 C 6.291086 9.313274 9.887958 5.605997 7.213314 25 C 4.977078 7.997761 8.955475 4.472947 6.197889 26 C 5.288341 2.368306 3.622461 2.362383 3.003793 27 C 6.434676 3.616662 2.346712 2.656847 3.643812 28 C 7.598219 4.067896 1.348861 4.039372 4.652785 29 C 7.851042 3.612893 2.352629 4.951499 5.126446 30 C 6.945283 2.342998 3.607797 4.799763 4.692836 31 C 5.633254 1.355669 4.061242 3.685429 3.668305 32 H 8.105210 6.914105 6.765740 4.797490 3.129344 33 H 6.849461 3.404596 5.061324 4.318779 2.130808 34 H 4.097281 4.765357 5.747026 0.978648 3.262934 35 H 2.846813 2.271229 6.245172 3.358397 4.105540 36 H 2.452316 7.285393 10.604704 6.045575 6.961061 37 H 4.421227 8.752761 11.355889 6.568007 7.386674 38 H 6.764298 10.821798 12.663778 7.970037 8.883764 39 H 7.114270 9.748378 9.721635 5.794170 7.531885 40 H 4.921789 7.378609 7.946888 3.633733 5.698804 41 H 6.571900 4.506751 2.581835 2.265408 3.768900 42 H 8.881979 4.501231 2.595385 5.994984 6.093244 43 H 7.386392 2.555554 4.507475 5.766551 5.422065 44 H 4.228854 2.318615 6.154834 3.362279 2.074714 45 H 3.596672 3.840734 6.760451 2.715923 2.046765 46 H 4.178323 4.590583 5.442239 2.664776 5.207869 47 H 3.409608 4.319035 6.558592 3.965729 5.965650 48 H 4.580728 3.382197 4.878712 3.397957 5.248852 6 7 8 9 10 6 N 0.000000 7 N 2.255105 0.000000 8 N 4.517693 6.490656 0.000000 9 N 9.261411 11.359447 7.627129 0.000000 10 C 1.317561 1.358782 5.806776 10.052629 0.000000 11 C 2.199501 1.321962 5.715781 11.408827 2.090397 12 C 2.443905 3.606317 3.412231 10.072974 3.482403 13 C 3.305083 4.416809 2.979662 10.012704 4.298308 14 C 4.629384 5.900776 2.480104 10.049062 5.743128 15 C 5.767222 6.930993 3.190729 10.393048 6.801748 16 C 4.774496 6.476870 1.301289 8.884774 6.041044 17 C 6.155761 8.150013 2.303537 7.745624 7.470381 18 C 5.357706 7.465860 1.382485 6.854534 6.660762 19 C 8.336694 10.488592 6.486203 1.157981 9.210732 20 C 5.747106 7.971983 2.468709 5.380936 6.971809 21 C 6.657697 8.902907 3.730470 4.824199 7.843727 22 C 7.375433 9.624633 4.875433 3.503804 8.457911 23 C 7.289376 9.500469 5.085750 2.590974 8.279826 24 C 6.468357 8.634134 4.256458 3.503997 7.457450 25 C 5.644650 7.830135 2.878861 4.824568 6.761863 26 C 4.011848 4.355352 4.429883 11.338159 4.641142 27 C 4.374999 4.460131 5.181236 11.496859 4.754732 28 C 5.451295 5.024086 6.525243 12.806604 5.590843 29 C 6.145827 5.477064 7.201934 13.900921 6.265175 30 C 5.895523 5.390441 6.685794 13.779791 6.181148 31 C 4.897170 4.848261 5.364550 12.563824 5.417869 32 H 2.099168 2.152294 6.432278 9.778403 1.081336 33 H 3.228046 2.148552 6.199821 12.342743 3.149163 34 H 3.284521 5.067305 1.903068 8.153569 4.427235 35 H 5.086534 6.117004 3.316783 10.935418 6.139676 36 H 7.036989 9.054523 3.346534 7.698223 8.339245 37 H 7.027613 9.228213 4.066916 5.627443 8.238833 38 H 8.204103 10.437662 5.830404 3.488905 9.257733 39 H 6.716804 8.773487 4.896228 3.489359 7.587080 40 H 5.230033 7.308114 2.538607 5.636522 6.321506 41 H 4.172955 4.540585 4.928712 10.689780 4.567492 42 H 7.089586 6.198297 8.273110 14.899484 7.085352 43 H 6.692623 6.058980 7.445162 14.693718 6.950152 44 H 3.267244 3.958885 4.114897 10.999442 4.125170 45 H 2.532254 4.187536 2.821696 9.251666 3.757894 46 H 5.690588 6.985129 3.018761 9.681756 6.710000 47 H 6.668964 7.918949 3.486028 10.578169 7.764423 48 H 6.094098 6.920246 4.196261 11.358251 6.985590 11 12 13 14 15 11 C 0.000000 12 C 2.526504 0.000000 13 C 3.386731 1.552632 0.000000 14 C 4.794222 2.547742 1.564683 0.000000 15 C 5.881430 3.920812 2.564038 1.535109 0.000000 16 C 5.491234 3.008861 2.535029 1.508459 2.484109 17 C 7.309974 4.867302 4.841868 3.918730 4.660878 18 C 6.758023 4.450180 4.291121 3.676237 4.356152 19 C 10.452338 9.002736 8.934222 8.922373 9.294470 20 C 7.476280 5.424407 5.301684 4.941832 5.500488 21 C 8.465879 6.460526 6.539859 6.146405 6.783792 22 C 9.342848 7.533468 7.603534 7.344330 7.905087 23 C 9.335793 7.716128 7.633925 7.542139 7.958549 24 C 8.451051 6.877743 6.610566 6.606845 6.906964 25 C 7.477742 5.687851 5.360428 5.247550 5.594401 26 C 3.295455 2.515655 1.525327 2.536961 2.975241 27 C 3.717493 3.582114 2.537505 3.624467 3.652962 28 C 4.370305 4.717447 3.806557 4.764686 4.628831 29 C 4.671190 5.078464 4.349609 5.116816 5.050603 30 C 4.339144 4.391127 3.844751 4.411148 4.579584 31 C 3.653890 3.109563 2.557129 3.115508 3.564024 32 H 3.134726 4.469467 5.223875 6.649700 7.659174 33 H 1.080080 2.858660 3.593369 4.863396 5.891004 34 H 4.421899 2.669139 1.927527 2.473355 3.100310 35 H 4.890974 2.723948 2.163285 1.091059 2.149427 36 H 8.240643 5.830299 5.901929 4.954021 5.655391 37 H 8.711099 6.615193 6.830293 6.308153 7.051380 38 H 10.180185 8.391593 8.562158 8.271339 8.879292 39 H 8.693742 7.328860 6.950246 7.083326 7.252718 40 H 6.926141 5.203471 4.650334 4.630439 4.829468 41 H 4.020665 3.829888 2.737075 3.872917 3.827669 42 H 5.500794 6.125365 5.432539 6.166293 6.011246 43 H 4.982815 5.069938 4.690614 5.080987 5.281960 44 H 2.721612 1.088849 2.187752 2.811077 4.212338 45 H 3.299130 1.088369 2.177092 2.748800 4.202444 46 H 6.084900 4.243053 2.794429 2.171589 1.091401 47 H 6.830276 4.711629 3.512227 2.169067 1.091456 48 H 5.843450 4.230034 2.830636 2.176144 1.091359 16 17 18 19 20 16 C 0.000000 17 C 2.432629 0.000000 18 C 2.229502 1.363325 0.000000 19 C 7.736009 6.601389 5.696563 0.000000 20 C 3.599774 2.532305 1.473659 4.222960 0.000000 21 C 4.717711 3.025125 2.500784 3.714746 1.400023 22 C 5.973484 4.400161 3.771427 2.450948 2.419183 23 C 6.319596 5.193123 4.263569 1.432999 2.789962 24 C 5.545425 4.933908 3.764288 2.450103 2.420106 25 C 4.164568 3.754249 2.488397 3.714254 1.399475 26 C 3.874678 6.267616 5.770338 10.288488 6.774474 27 C 4.876809 7.244759 6.557357 10.512152 7.369762 28 C 6.125467 8.531748 7.904354 11.842699 8.744406 29 C 6.578461 8.999532 8.556309 12.897654 9.548046 30 C 5.876061 8.238684 7.974927 12.725476 9.103587 31 C 4.539393 6.884339 6.628364 11.488901 7.780488 32 H 6.829419 8.078938 7.181696 9.029508 7.286557 33 H 5.760585 7.707181 7.290335 11.355608 8.157008 34 H 2.419954 4.171224 3.160331 7.094591 3.773257 35 H 2.119042 4.266213 4.331671 9.795442 5.703447 36 H 3.490592 1.079478 2.205791 6.593880 2.932814 37 H 4.820310 2.740875 2.724749 4.579556 2.159909 38 H 6.857460 5.062474 4.642688 2.675349 3.401014 39 H 6.187383 5.870496 4.632537 2.674148 3.402372 40 H 3.791935 4.024673 2.690368 4.586167 2.150280 41 H 4.897483 7.140295 6.279786 9.748011 6.904570 42 H 7.640776 10.063528 9.630128 13.912184 10.615628 43 H 6.519149 8.801319 8.677000 13.621220 9.881325 44 H 3.415483 5.218092 5.065584 9.912675 6.181279 45 H 2.615186 4.033598 3.626850 8.169208 4.558338 46 H 2.772473 4.786528 4.204828 8.619969 5.116730 47 H 2.686669 4.456089 4.397278 9.470012 5.601243 48 H 3.439141 5.695270 5.412336 10.275101 6.548302 21 22 23 24 25 21 C 0.000000 22 C 1.383478 0.000000 23 C 2.405115 1.399058 0.000000 24 C 2.787848 2.425871 1.398107 0.000000 25 C 2.412821 2.786470 2.404205 1.384244 0.000000 26 C 8.043510 9.080753 9.028336 7.924719 6.719234 27 C 8.698642 9.602641 9.350989 8.133522 7.053674 28 C 10.077482 10.981904 10.705539 9.465374 8.409427 29 C 10.845596 11.849350 11.697901 10.511534 9.374303 30 C 10.335798 11.439531 11.450494 10.358695 9.132274 31 C 8.986355 10.113508 10.185831 9.146864 7.889200 32 H 8.070992 8.520980 8.239876 7.469225 6.960961 33 H 9.172612 10.135218 10.187354 9.287120 8.232871 34 H 5.095484 5.990444 5.838488 4.733227 3.543422 35 H 6.795083 8.063981 8.392394 7.545959 6.174322 36 H 2.927708 4.244625 5.257915 5.272385 4.276167 37 H 1.083534 2.130824 3.382614 3.871208 3.399734 38 H 2.143518 1.083530 2.158017 3.407967 3.869985 39 H 3.871607 3.408224 2.157164 1.083765 2.145250 40 H 3.393874 3.869145 3.386060 2.138687 1.082703 41 H 8.250864 9.040240 8.657892 7.388638 6.410416 42 H 11.920672 12.913284 12.732444 11.524922 10.409648 43 H 11.067873 12.223937 12.317316 11.270811 10.011376 44 H 7.140408 8.292047 8.596003 7.824503 6.595673 45 H 5.488892 6.578299 6.866484 6.154010 4.976598 46 H 6.467785 7.462150 7.346577 6.198631 4.964546 47 H 6.791181 7.955389 8.117430 7.162735 5.846025 48 H 7.845852 8.954857 8.961081 7.859175 6.573882 26 27 28 29 30 26 C 0.000000 27 C 1.392961 0.000000 28 C 2.402521 1.383299 0.000000 29 C 2.824339 2.427638 1.382881 0.000000 30 C 2.442586 2.784187 2.376433 1.388829 0.000000 31 C 1.392709 2.374181 2.712426 2.389624 1.382489 32 H 5.608971 5.582124 6.389568 7.154144 7.178106 33 H 3.152875 3.678538 4.079925 4.067149 3.590016 34 H 3.197578 3.618202 4.999908 5.879811 5.633004 35 H 2.775914 4.056053 5.009770 5.066313 4.108704 36 H 7.323673 8.321294 9.603329 10.042194 9.238512 37 H 8.348551 9.144886 10.511264 11.166728 10.532724 38 H 10.057661 10.625481 12.007456 12.845923 12.389947 39 H 8.143670 8.167865 9.445128 10.582735 10.571674 40 H 5.902753 6.120467 7.452515 8.465387 8.315126 41 H 2.147228 1.081273 2.142451 3.399674 3.865285 42 H 3.907301 3.402785 2.145575 1.083185 2.162087 43 H 3.408324 3.866799 3.374017 2.162190 1.083187 44 H 2.749767 3.996671 4.930934 4.990520 4.058136 45 H 3.460670 4.483606 5.703828 6.130572 5.429904 46 H 3.296076 3.631133 4.692526 5.381722 5.158830 47 H 3.985973 4.714911 5.610106 5.912457 5.345396 48 H 2.641441 3.188624 3.904103 4.183519 3.772830 31 32 33 34 35 31 C 0.000000 32 H 6.453816 0.000000 33 H 3.094973 4.164572 0.000000 34 H 4.430273 5.060928 4.995715 0.000000 35 H 2.837772 7.120381 4.756558 3.468568 0.000000 36 H 7.886463 8.901045 8.641634 5.212623 5.209770 37 H 9.159743 8.532054 9.351580 5.619514 6.803708 38 H 11.047479 9.280019 10.975600 7.010265 8.927672 39 H 9.437177 7.509904 9.557067 5.025019 8.085353 40 H 7.131913 6.584505 7.644567 2.772491 5.641301 41 H 3.363729 5.250426 4.249297 3.188496 4.540269 42 H 3.383564 7.928506 4.831829 6.933249 6.072790 43 H 2.133516 7.967795 4.088432 6.550632 4.574717 44 H 2.818120 5.162832 2.677152 3.644576 2.541476 45 H 4.106710 4.609430 3.782463 2.558824 3.017967 46 H 4.193591 7.461616 6.247612 2.699043 3.058905 47 H 4.375626 8.620999 6.804095 3.903082 2.504310 48 H 2.994970 7.886156 5.693401 3.779522 2.471187 36 37 38 39 40 36 H 0.000000 37 H 2.315929 0.000000 38 H 4.705006 2.452933 0.000000 39 H 6.283275 4.954952 4.303959 0.000000 40 H 4.746830 4.295961 4.952669 2.466804 0.000000 41 H 8.216318 8.807541 10.084780 7.321298 5.432729 42 H 11.102242 12.248144 13.915526 11.554214 9.479960 43 H 9.753348 11.182142 13.143456 11.535727 9.235287 44 H 6.116850 7.155314 9.097232 8.333869 6.155415 45 H 4.942277 5.593834 7.392511 6.717154 4.666846 46 H 5.791870 6.892737 8.483529 6.429104 4.091529 47 H 5.339957 6.964043 8.879430 7.586641 5.195390 48 H 6.686202 8.114727 9.939239 8.129945 5.744230 41 42 43 44 45 41 H 0.000000 42 H 4.282824 0.000000 43 H 4.948019 2.521226 0.000000 44 H 4.486818 5.989587 4.534254 0.000000 45 H 4.565495 7.188254 6.079993 1.767365 0.000000 46 H 3.496447 6.331488 5.985068 4.768160 4.449776 47 H 4.904640 6.821707 5.911410 4.892016 4.850111 48 H 3.580119 5.077655 4.455267 4.387138 4.747269 46 47 48 46 H 0.000000 47 H 1.772572 0.000000 48 H 1.773789 1.767133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2285153 0.0720811 0.0652311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.9261406738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.043766 -0.000083 -0.003252 Rot= 0.999999 -0.000287 -0.000639 0.001163 Ang= -0.16 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= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2639 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 1441 986. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77822962 A.U. after 11 cycles NFock= 11 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 -0.000508719 0.000963771 -0.000214150 2 9 -0.000641040 0.000512507 0.000554886 3 9 -0.001616317 0.000522872 0.000796808 4 8 -0.002660193 0.000391918 0.000600653 5 7 -0.000489654 -0.001698103 0.001413021 6 7 -0.000271808 -0.001007600 0.000471630 7 7 -0.001579233 -0.000437890 -0.000555406 8 7 -0.000288230 0.000971248 0.000412046 9 7 -0.000773535 0.000688963 -0.000822751 10 6 -0.001581586 0.000351703 -0.000902799 11 6 0.002429054 0.001786712 0.000282914 12 6 0.001659352 0.000023845 -0.000476300 13 6 0.000827993 -0.000216561 0.000272722 14 6 0.000640914 0.000155535 0.000264114 15 6 -0.000083639 -0.000272208 0.000237509 16 6 0.000574206 -0.000761225 -0.000543429 17 6 -0.000127654 -0.000236874 -0.000144052 18 6 0.000617300 0.000009866 -0.000305098 19 6 0.001145355 -0.001193238 0.001414598 20 6 0.000423627 -0.000047412 0.000103247 21 6 0.000539243 -0.000315699 -0.000868421 22 6 0.000375401 -0.000019825 -0.001064729 23 6 0.000173816 0.000126097 0.000083616 24 6 -0.001133807 0.000378298 0.000718069 25 6 -0.000736753 0.000189815 0.000172302 26 6 0.000034941 -0.000167644 -0.000691857 27 6 -0.000173247 -0.000013181 0.000343794 28 6 0.001633954 -0.000391469 -0.001044676 29 6 0.000102736 -0.000111361 -0.000081880 30 6 0.000048245 -0.000097665 0.000204593 31 6 0.000603766 0.000110978 -0.000334656 32 1 -0.000200324 -0.000037315 -0.000133732 33 1 0.000204950 0.000077960 -0.000381558 34 1 0.001240394 -0.000451694 -0.000675262 35 1 -0.000217375 0.000353329 -0.000104955 36 1 0.000146087 -0.000094701 -0.000106409 37 1 -0.000187675 0.000242742 -0.000116178 38 1 0.000392787 -0.000159846 0.000084385 39 1 0.000056437 -0.000011520 0.000342480 40 1 -0.000267773 0.000298906 -0.000160079 41 1 0.000001514 0.000162322 0.000216001 42 1 0.000188133 -0.000086366 0.000081746 43 1 -0.000163109 0.000024578 0.000120791 44 1 -0.000443754 0.000281865 -0.000566373 45 1 0.000004908 -0.000421754 0.000804865 46 1 0.000171640 0.000164868 0.000001955 47 1 -0.000151830 -0.000333301 0.000056853 48 1 0.000060499 -0.000206246 0.000239153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002660193 RMS 0.000670685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002646830 RMS 0.000504280 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= -2.35D-04 DEPred=-4.25D-04 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 2.5227D-01 7.6973D-01 Trust test= 5.53D-01 RLast= 2.57D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00245 0.00303 0.00451 0.00596 0.00786 Eigenvalues --- 0.01086 0.01115 0.01242 0.01491 0.01566 Eigenvalues --- 0.01651 0.01686 0.01746 0.01812 0.01875 Eigenvalues --- 0.02044 0.02126 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02219 0.02226 0.02238 Eigenvalues --- 0.02243 0.02248 0.02263 0.02273 0.02276 Eigenvalues --- 0.02282 0.02297 0.02303 0.02380 0.02486 Eigenvalues --- 0.02532 0.02547 0.02581 0.04202 0.04474 Eigenvalues --- 0.04929 0.05357 0.05424 0.05533 0.05620 Eigenvalues --- 0.05877 0.06701 0.07357 0.09582 0.12613 Eigenvalues --- 0.15484 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16046 0.16352 0.16509 Eigenvalues --- 0.17711 0.18855 0.20508 0.21860 0.22068 Eigenvalues --- 0.22278 0.22642 0.23203 0.23517 0.23685 Eigenvalues --- 0.23732 0.24298 0.24621 0.24945 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25165 Eigenvalues --- 0.26252 0.27304 0.27873 0.28976 0.29262 Eigenvalues --- 0.30519 0.31050 0.32985 0.34459 0.34557 Eigenvalues --- 0.34662 0.34710 0.34840 0.34896 0.35269 Eigenvalues --- 0.35468 0.35525 0.35534 0.35579 0.35620 Eigenvalues --- 0.35646 0.35784 0.35875 0.35960 0.36114 Eigenvalues --- 0.36588 0.39196 0.40457 0.42190 0.42810 Eigenvalues --- 0.43236 0.43321 0.44083 0.46062 0.46693 Eigenvalues --- 0.46955 0.47088 0.47183 0.47405 0.47512 Eigenvalues --- 0.48267 0.48511 0.48648 0.50265 0.51938 Eigenvalues --- 0.52106 0.53262 0.54069 0.56069 0.60129 Eigenvalues --- 0.63405 0.64883 1.30124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.39676429D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35444 0.24649 0.40258 -0.00351 Iteration 1 RMS(Cart)= 0.05161026 RMS(Int)= 0.00025287 Iteration 2 RMS(Cart)= 0.00073807 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27729 0.00007 0.00275 -0.00133 0.00142 3.27870 R2 3.24548 0.00043 0.00086 0.00044 0.00131 3.24679 R3 2.56184 0.00095 0.00149 0.00019 0.00169 2.56353 R4 2.54898 -0.00187 -0.00368 0.00003 -0.00365 2.54533 R5 2.66406 -0.00113 -0.00364 0.00038 -0.00326 2.66080 R6 1.84938 -0.00063 -0.00314 0.00095 -0.00219 1.84718 R7 2.55716 -0.00100 0.00025 -0.00129 -0.00104 2.55612 R8 2.53550 0.00151 0.00204 0.00076 0.00280 2.53830 R9 2.74411 -0.00179 -0.00367 -0.00041 -0.00408 2.74003 R10 2.48983 -0.00005 -0.00025 0.00002 -0.00023 2.48960 R11 2.56773 -0.00031 -0.00008 -0.00030 -0.00038 2.56735 R12 2.49815 -0.00265 -0.00232 -0.00147 -0.00379 2.49435 R13 2.45908 -0.00070 -0.00153 0.00028 -0.00125 2.45783 R14 2.61252 -0.00086 -0.00056 -0.00046 -0.00101 2.61151 R15 2.18827 -0.00131 -0.00051 -0.00025 -0.00076 2.18751 R16 2.04343 -0.00024 -0.00006 -0.00043 -0.00050 2.04293 R17 2.04106 0.00017 0.00032 0.00003 0.00035 2.04140 R18 2.93405 -0.00089 -0.00038 -0.00058 -0.00096 2.93309 R19 2.05763 0.00065 0.00055 0.00068 0.00123 2.05886 R20 2.05672 0.00088 0.00084 0.00031 0.00115 2.05787 R21 2.95682 -0.00123 -0.00232 0.00067 -0.00165 2.95517 R22 2.88245 -0.00002 0.00129 -0.00132 -0.00002 2.88243 R23 2.90094 0.00018 -0.00016 0.00027 0.00012 2.90105 R24 2.85057 -0.00132 -0.00186 -0.00018 -0.00204 2.84853 R25 2.06180 0.00040 0.00062 0.00015 0.00077 2.06257 R26 2.06245 0.00004 -0.00016 -0.00001 -0.00018 2.06227 R27 2.06255 0.00031 0.00018 0.00038 0.00056 2.06311 R28 2.06237 -0.00029 0.00002 -0.00025 -0.00023 2.06214 R29 2.57631 0.00029 0.00028 0.00002 0.00031 2.57662 R30 2.03992 -0.00014 -0.00007 -0.00020 -0.00027 2.03964 R31 2.78481 -0.00014 -0.00022 0.00014 -0.00008 2.78473 R32 2.70798 0.00082 0.00059 0.00073 0.00132 2.70929 R33 2.64566 -0.00090 -0.00060 -0.00068 -0.00128 2.64438 R34 2.64462 -0.00122 -0.00060 -0.00099 -0.00159 2.64303 R35 2.61440 0.00029 -0.00024 0.00044 0.00020 2.61459 R36 2.04758 0.00020 0.00035 0.00011 0.00046 2.04804 R37 2.64384 -0.00092 -0.00025 -0.00093 -0.00118 2.64266 R38 2.04757 0.00002 0.00021 -0.00008 0.00013 2.04770 R39 2.64204 -0.00063 -0.00040 -0.00054 -0.00093 2.64110 R40 2.61584 0.00041 -0.00018 0.00053 0.00036 2.61620 R41 2.04802 -0.00008 0.00017 -0.00020 -0.00003 2.04799 R42 2.04601 0.00012 0.00010 0.00006 0.00016 2.04617 R43 2.63231 -0.00038 -0.00002 -0.00050 -0.00052 2.63180 R44 2.63184 -0.00001 -0.00024 0.00019 -0.00004 2.63179 R45 2.61406 0.00012 0.00064 -0.00026 0.00038 2.61444 R46 2.04331 0.00000 -0.00011 0.00016 0.00005 2.04336 R47 2.61327 -0.00014 0.00045 -0.00031 0.00014 2.61341 R48 2.62451 0.00031 -0.00015 0.00040 0.00025 2.62475 R49 2.04692 -0.00008 0.00005 -0.00013 -0.00009 2.04684 R50 2.61252 -0.00022 -0.00030 -0.00004 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0.00359 3.13049 D26 -0.01524 0.00034 0.00639 0.00149 0.00788 -0.00736 D27 -3.11319 -0.00013 -0.00875 0.00470 -0.00403 -3.11722 D28 0.01657 -0.00009 -0.00354 0.00088 -0.00266 0.01391 D29 -3.13605 -0.00012 -0.00391 -0.00032 -0.00423 -3.14027 D30 0.94108 -0.00000 -0.00172 -0.01476 -0.01648 0.92459 D31 3.05942 -0.00058 -0.00844 -0.01026 -0.01870 3.04072 D32 -1.10668 0.00005 -0.00509 -0.01142 -0.01651 -1.12319 D33 3.06656 0.00015 -0.00021 -0.01417 -0.01439 3.05218 D34 -1.09827 -0.00043 -0.00693 -0.00967 -0.01661 -1.11488 D35 1.01881 0.00021 -0.00358 -0.01084 -0.01442 1.00439 D36 -1.12653 0.00007 -0.00091 -0.01338 -0.01429 -1.14082 D37 0.99182 -0.00051 -0.00763 -0.00888 -0.01651 0.97531 D38 3.10891 0.00013 -0.00428 -0.01005 -0.01432 3.09458 D39 -1.09517 0.00065 0.03411 0.00479 0.03890 -1.05627 D40 1.04180 0.00061 0.02856 0.00607 0.03460 1.07640 D41 3.10667 0.00009 0.02818 0.00546 0.03363 3.14030 D42 3.07836 0.00068 0.03592 0.00266 0.03860 3.11695 D43 -1.06786 0.00063 0.03037 0.00394 0.03430 -1.03356 D44 0.99701 0.00012 0.02998 0.00333 0.03332 1.03033 D45 0.96905 0.00065 0.03505 0.00285 0.03791 1.00696 D46 3.10602 0.00060 0.02950 0.00412 0.03361 3.13963 D47 -1.11230 0.00009 0.02911 0.00352 0.03264 -1.07966 D48 -0.01389 -0.00011 0.00014 0.01156 0.01169 -0.00220 D49 3.13724 0.00009 0.00336 0.01515 0.01850 -3.12744 D50 2.06079 0.00049 0.00376 0.00974 0.01351 2.07430 D51 -1.07127 0.00069 0.00699 0.01333 0.02032 -1.05094 D52 -2.11311 -0.00015 0.00393 0.00960 0.01353 -2.09958 D53 1.03801 0.00005 0.00715 0.01319 0.02035 1.05836 D54 1.01777 -0.00071 -0.01049 0.00028 -0.01020 1.00756 D55 3.11133 -0.00074 -0.01005 0.00040 -0.00964 3.10169 D56 -1.08476 -0.00057 -0.00830 0.00088 -0.00741 -1.09217 D57 -1.13650 0.00040 0.00013 -0.00359 -0.00346 -1.13996 D58 0.95707 0.00037 0.00057 -0.00346 -0.00290 0.95417 D59 3.04417 0.00054 0.00232 -0.00299 -0.00067 3.04350 D60 3.08947 0.00003 -0.00458 -0.00131 -0.00589 3.08358 D61 -1.10014 0.00000 -0.00414 -0.00119 -0.00533 -1.10547 D62 0.98695 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-0.00093 -0.00001 -0.00094 -3.14158 D117 0.00131 -0.00007 -0.00061 -0.00100 -0.00161 -0.00029 D118 -3.13957 -0.00010 -0.00047 -0.00178 -0.00224 3.14138 D119 3.14110 0.00002 0.00023 0.00029 0.00052 -3.14157 D120 0.00022 -0.00001 0.00037 -0.00049 -0.00012 0.00010 D121 3.14023 -0.00017 -0.00036 -0.00333 -0.00370 3.13653 D122 0.00118 -0.00004 -0.00004 -0.00089 -0.00093 0.00025 D123 -0.00206 -0.00014 -0.00050 -0.00257 -0.00307 -0.00513 D124 -3.14111 -0.00001 -0.00018 -0.00013 -0.00031 -3.14142 Item Value Threshold Converged? Maximum Force 0.002647 0.000002 NO RMS Force 0.000504 0.000001 NO Maximum Displacement 0.212577 0.000006 NO RMS Displacement 0.051751 0.000004 NO Predicted change in Energy=-1.719591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982232 7.899626 6.662876 2 9 0 -1.981113 10.839478 2.835552 3 9 0 2.350342 9.374296 -0.068234 4 8 0 1.087340 8.415096 4.460118 5 7 0 1.132753 11.191227 5.089116 6 7 0 2.148092 10.910736 5.937672 7 7 0 2.718290 12.603671 4.558351 8 7 0 -0.489659 7.382088 6.492086 9 7 0 3.773202 4.283986 12.006376 10 6 0 3.070434 11.781052 5.580620 11 6 0 1.493819 12.198680 4.277399 12 6 0 -0.096874 10.423354 5.116941 13 6 0 -0.054183 9.189156 4.176713 14 6 0 -1.350444 8.336624 4.372662 15 6 0 -1.373440 7.119273 3.437635 16 6 0 -1.476572 7.872277 5.801181 17 6 0 -2.199260 7.203937 8.024834 18 6 0 -0.875947 7.004179 7.763994 19 6 0 2.985720 4.744548 11.293815 20 6 0 0.119925 6.428640 8.685158 21 6 0 -0.123168 6.364954 10.061757 22 6 0 0.810063 5.810961 10.919937 23 6 0 2.013629 5.315767 10.408245 24 6 0 2.272008 5.380621 9.036255 25 6 0 1.329305 5.933725 8.186527 26 6 0 0.066878 9.652331 2.728473 27 6 0 1.169738 9.293005 1.957652 28 6 0 1.271531 9.737918 0.651602 29 6 0 0.312316 10.538905 0.059238 30 6 0 -0.792932 10.904899 0.816658 31 6 0 -0.892319 10.459112 2.121333 32 1 0 4.028937 11.829779 6.078231 33 1 0 0.840485 12.604408 3.518776 34 1 0 0.918620 7.968968 5.313338 35 1 0 -2.207244 8.973207 4.144727 36 1 0 -2.752641 6.968754 8.921169 37 1 0 -1.042708 6.765251 10.472586 38 1 0 0.614466 5.767699 11.984857 39 1 0 3.205018 4.996047 8.641152 40 1 0 1.523775 5.978228 7.122278 41 1 0 1.941719 8.666485 2.382768 42 1 0 0.430186 10.865770 -0.966655 43 1 0 -1.577848 11.530625 0.409395 44 1 0 -0.925162 11.078294 4.848606 45 1 0 -0.231228 10.097063 6.147162 46 1 0 -0.493381 6.496307 3.606041 47 1 0 -2.266296 6.518105 3.620206 48 1 0 -1.383302 7.433899 2.392783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928832 0.000000 3 F 8.713142 5.416662 0.000000 4 O 4.656100 4.234648 4.798042 0.000000 5 N 5.499497 3.859850 5.601966 2.846859 0.000000 6 N 5.992740 5.165130 6.202618 3.088136 1.352640 7 N 7.684597 5.307052 5.654162 4.495977 2.188753 8 N 2.551458 5.248640 7.421071 2.771809 4.371508 9 N 9.341399 12.656644 13.180743 9.012543 10.125731 10 C 7.271280 5.825812 6.182279 4.064216 2.084245 11 C 6.648865 4.000188 5.253124 3.809740 1.343211 12 C 4.133329 2.988018 5.828845 2.422165 1.449961 13 C 4.051835 2.869728 4.882171 1.408035 2.499917 14 C 2.845836 3.004119 5.873171 2.440614 3.850757 15 C 3.687729 3.817289 5.589526 2.963118 5.058578 16 C 1.735016 4.225376 7.165986 2.943934 4.281476 17 C 1.718126 6.339826 9.534521 4.997584 5.968185 18 C 2.539828 6.341960 8.796033 4.093993 5.359218 19 C 8.186365 11.548152 12.285538 7.986000 9.137365 20 C 3.984571 7.621532 9.501238 4.767899 6.053063 21 C 4.699134 8.700078 10.853161 6.086606 7.042542 22 C 6.071787 9.921388 11.653743 6.970485 7.940394 23 C 6.757421 10.188966 11.240180 6.770825 7.974340 24 C 6.291690 9.291764 9.942198 5.617162 7.116245 25 C 4.977513 7.978610 9.001174 4.483511 6.105237 26 C 5.277175 2.369610 3.621199 2.360230 3.012793 27 C 6.428024 3.618031 2.346199 2.653272 3.662060 28 C 7.590075 4.069738 1.346929 4.035911 4.671499 29 C 7.837594 3.613596 2.350768 4.947623 5.137929 30 C 6.928417 2.343498 3.606376 4.796805 4.695119 31 C 5.616432 1.356561 4.060281 3.683336 3.666694 32 H 8.058809 6.900461 6.828332 4.788668 3.126336 33 H 6.828873 3.397527 5.057661 4.300860 2.132714 34 H 4.128282 4.773647 5.743353 0.977488 3.237141 35 H 2.845040 2.290861 6.219446 3.356374 4.119110 36 H 2.453390 7.253448 10.613032 6.061216 6.900014 37 H 4.422947 8.706563 11.376678 6.588541 7.300935 38 H 6.767927 10.778208 12.700307 7.990871 8.788317 39 H 7.115225 9.733789 9.785344 5.801337 7.435825 40 H 4.920053 7.368312 7.994996 3.635368 5.609100 41 H 6.569070 4.507274 2.583676 2.260208 3.788544 42 H 8.868616 4.502425 2.592036 5.990619 6.105071 43 H 7.366306 2.554709 4.506502 5.763515 5.418703 44 H 4.198458 2.285706 6.148808 3.360611 2.074997 45 H 3.558471 3.818382 6.768903 2.722821 2.043796 46 H 4.184247 4.655120 5.465334 2.628664 5.185180 47 H 3.417455 4.401281 6.563213 3.943462 5.962323 48 H 4.583358 3.485884 4.874612 3.367595 5.264813 6 7 8 9 10 6 N 0.000000 7 N 2.256919 0.000000 8 N 4.440322 6.426134 0.000000 9 N 9.131482 11.216197 7.627425 0.000000 10 C 1.317441 1.358581 5.732008 9.899001 0.000000 11 C 2.200768 1.319955 5.660263 11.294912 2.087705 12 C 2.439470 3.604297 3.360744 10.006679 3.477094 13 C 3.303760 4.414880 2.969189 10.000659 4.295592 14 C 4.616824 5.898879 2.478719 10.047348 5.733010 15 C 5.746875 6.933750 3.190582 10.389904 6.787679 16 C 4.731707 6.444190 1.300628 8.884841 6.000202 17 C 6.082440 8.084301 2.302996 7.749135 7.395528 18 C 5.267016 7.385730 1.381950 6.856518 6.569594 19 C 8.210467 10.353927 6.487795 1.157578 9.064224 20 C 5.634832 7.868485 2.467837 5.382979 6.855069 21 C 6.544527 8.791072 3.729803 4.826352 7.720997 22 C 7.254033 9.500106 4.874791 3.506022 8.322233 23 C 7.162945 9.371838 5.086495 2.591272 8.137734 24 C 6.340248 8.510185 4.255052 3.503970 7.317404 25 C 5.522536 7.718881 2.877067 4.825506 6.634268 26 C 4.026660 4.369078 4.430408 11.341756 4.656989 27 C 4.406222 4.485773 5.192908 11.525847 4.788416 28 C 5.485107 5.056515 6.539340 12.842687 5.630779 29 C 6.169629 5.503998 7.210422 13.922494 6.295698 30 C 5.905459 5.405069 6.686752 13.780270 6.195852 31 C 4.900256 4.855378 5.360381 12.554415 5.423800 32 H 2.098088 2.150985 6.353813 9.599338 1.081073 33 H 3.229461 2.146362 6.154875 12.242124 3.146711 34 H 3.248906 5.028846 1.927984 8.156254 4.385627 35 H 5.092900 6.132882 3.315396 10.934352 6.148144 36 H 6.961154 8.984295 3.345502 7.701500 8.259884 37 H 6.923272 9.121976 4.065801 5.630468 8.124502 38 H 8.085251 10.310653 5.830598 3.489911 9.121756 39 H 6.588585 8.647665 4.895132 3.486344 7.444546 40 H 5.111037 7.203963 2.534143 5.637800 6.200131 41 H 4.209109 4.564828 4.944468 10.731936 4.604431 42 H 7.114981 6.227472 8.283415 14.926325 7.118670 43 H 6.695427 6.068119 7.442690 14.684600 6.957788 44 H 3.264817 3.960526 4.068492 10.930275 4.122438 45 H 2.523314 4.184144 2.748973 9.173751 3.749368 46 H 5.648103 6.965746 3.018919 9.678001 6.672951 47 H 6.644748 7.922141 3.485770 10.573299 7.747420 48 H 6.093060 6.945451 4.195899 11.354852 6.992554 11 12 13 14 15 11 C 0.000000 12 C 2.527235 0.000000 13 C 3.385806 1.552127 0.000000 14 C 4.797331 2.545551 1.563809 0.000000 15 C 5.892941 3.920031 2.563415 1.535171 0.000000 16 C 5.464695 2.979890 2.529082 1.507380 2.482741 17 C 7.254623 4.820841 4.832234 3.916864 4.661710 18 C 6.689916 4.393700 4.279954 3.674465 4.356390 19 C 10.345044 8.938959 8.924612 8.922314 9.293071 20 C 7.389809 5.360682 5.289313 4.939636 5.499419 21 C 8.372920 6.397070 6.527987 6.144875 6.783154 22 C 9.240876 7.468030 7.591455 7.342586 7.903431 23 C 9.232116 7.651115 7.623056 7.541274 7.957027 24 C 8.350941 6.811885 6.597822 6.603727 6.903387 25 C 7.386339 5.622554 5.347007 5.244096 5.591273 26 C 3.304425 2.515168 1.525315 2.538354 2.998969 27 C 3.732185 3.586517 2.536336 3.619151 3.658308 28 C 4.387615 4.720340 3.805925 4.762842 4.649210 29 C 4.684409 5.075545 4.348534 5.120590 5.094038 30 C 4.345092 4.382787 3.844411 4.421767 4.640849 31 C 3.656279 3.099626 2.557312 3.127829 3.621968 32 H 3.131438 4.463678 5.221161 6.636929 7.638540 33 H 1.080264 2.861778 3.591275 4.872707 5.915637 34 H 4.392549 2.663421 1.930576 2.483686 3.081199 35 H 4.911125 2.738940 2.164101 1.091467 2.152273 36 H 8.182246 5.784420 5.892515 4.952388 5.656324 37 H 8.621860 6.554331 6.818396 6.306583 7.051614 38 H 10.076491 8.327628 8.551056 8.270777 8.878825 39 H 8.593513 7.264862 6.937995 7.080374 7.248929 40 H 6.840194 5.138777 4.634260 4.624235 4.824152 41 H 4.033193 3.836424 2.734053 3.860935 3.807478 42 H 5.514351 6.122391 5.431380 6.170537 6.056986 43 H 4.984265 5.057699 4.690066 5.095178 5.354628 44 H 2.726354 1.089500 2.186066 2.814985 4.226777 45 H 3.299787 1.088978 2.176766 2.738730 4.184905 46 H 6.075915 4.226315 2.787472 2.170030 1.091308 47 H 6.843924 4.711430 3.512500 2.170711 1.091753 48 H 5.876456 4.244146 2.833706 2.176215 1.091239 16 17 18 19 20 16 C 0.000000 17 C 2.431787 0.000000 18 C 2.228672 1.363487 0.000000 19 C 7.737168 6.604457 5.698951 0.000000 20 C 3.598640 2.532929 1.473617 4.225404 0.000000 21 C 4.717651 3.027062 2.500999 3.716029 1.399348 22 C 5.973222 4.402049 3.771787 2.451632 2.419103 23 C 6.319990 5.195601 4.265260 1.433697 2.791707 24 C 5.543095 4.933527 3.763537 2.451642 2.419313 25 C 4.161827 3.753712 2.487477 3.716597 1.398633 26 C 3.871997 6.259509 5.766984 10.294224 6.773263 27 C 4.877924 7.247417 6.567889 10.542780 7.386883 28 C 6.127875 8.534166 7.916509 11.879768 8.764447 29 C 6.578825 8.993372 8.559762 12.920425 9.557080 30 C 5.874490 8.223909 7.967935 12.727881 9.098544 31 C 4.535895 6.866992 6.616377 11.481718 7.768728 32 H 6.785956 7.998632 7.084215 8.859521 7.158823 33 H 5.742054 7.662225 7.233988 11.261912 8.083986 34 H 2.446279 4.202220 3.187005 7.101823 3.792056 35 H 2.118907 4.264458 4.329956 9.795810 5.701407 36 H 3.489847 1.079333 2.205060 6.595857 2.932415 37 H 4.820350 2.742545 2.724219 4.581035 2.158685 38 H 6.858537 5.065730 4.643910 2.673428 3.401386 39 H 6.185097 5.870337 4.632092 2.673568 3.401773 40 H 3.786133 4.022183 2.687571 4.589223 2.148548 41 H 4.899084 7.149801 6.297626 9.791746 6.931594 42 H 7.642011 10.058324 9.635461 13.939844 10.627412 43 H 6.516527 8.780734 8.664381 13.614242 9.869191 44 H 3.389689 5.169370 5.010022 9.846423 6.118057 45 H 2.572986 3.971017 3.549048 8.092355 4.474602 46 H 2.771028 4.789206 4.206288 8.618275 5.116458 47 H 2.685907 4.458206 4.397762 9.466438 5.599623 48 H 3.437740 5.695496 5.412207 10.273721 6.547077 21 22 23 24 25 21 C 0.000000 22 C 1.383583 0.000000 23 C 2.405566 1.398433 0.000000 24 C 2.785217 2.422959 1.397612 0.000000 25 C 2.410835 2.784998 2.405452 1.384432 0.000000 26 C 8.038657 9.077914 9.031861 7.930840 6.723995 27 C 8.713301 9.621671 9.377798 8.162621 7.078779 28 C 10.093220 11.003302 10.737700 9.502073 8.440990 29 C 10.847207 11.855631 11.716551 10.537320 9.396530 30 C 10.321412 11.427775 11.450490 10.366932 9.139553 31 C 8.966830 10.095486 10.177005 9.144407 7.886781 32 H 7.935538 8.368359 8.077304 7.309469 6.818825 33 H 9.092305 10.046344 10.097789 9.201898 8.156277 34 H 5.119146 6.008554 5.847785 4.731945 3.544868 35 H 6.793938 8.062717 8.391918 7.543038 6.171044 36 H 2.929103 4.245989 5.259381 5.270912 4.274725 37 H 1.083776 2.131561 3.383243 3.868797 3.397639 38 H 2.144559 1.083598 2.155830 3.404633 3.868574 39 H 3.868960 3.404813 2.155051 1.083749 2.145746 40 H 3.391535 3.867761 3.387681 2.140162 1.082785 41 H 8.278144 9.072922 8.697169 7.427980 6.444117 42 H 11.924320 12.922325 12.755319 11.555838 10.436198 43 H 11.043927 12.201974 12.308540 11.272385 10.013022 44 H 7.073592 8.222947 8.529525 7.760269 6.533830 45 H 5.409655 6.498795 6.786531 6.071069 4.891591 46 H 6.467656 7.460679 7.344980 6.195107 4.961807 47 H 6.790436 7.952993 8.114236 7.157070 5.841329 48 H 7.844982 8.953052 8.959534 7.855761 6.570862 26 27 28 29 30 26 C 0.000000 27 C 1.392688 0.000000 28 C 2.402480 1.383501 0.000000 29 C 2.823308 2.427223 1.382957 0.000000 30 C 2.441974 2.784267 2.377204 1.388960 0.000000 31 C 1.392686 2.374590 2.713389 2.389509 1.382310 32 H 5.626728 5.620446 6.436418 7.190821 7.196525 33 H 3.152428 3.675718 4.077162 4.063701 3.585780 34 H 3.200110 3.616182 4.998551 5.880285 5.636421 35 H 2.763805 4.036035 4.988846 5.048843 4.099727 36 H 7.314421 8.323327 9.604581 10.033632 9.220456 37 H 8.338927 9.153610 10.518754 11.158601 10.508855 38 H 10.053400 10.643352 12.026514 12.848194 12.373369 39 H 8.154059 8.202158 9.489817 10.617921 10.588714 40 H 5.909916 6.147069 7.487893 8.494348 8.330670 41 H 2.146260 1.081299 2.143375 3.399956 3.865426 42 H 3.906200 3.401778 2.144451 1.083139 2.162812 43 H 3.407526 3.866946 3.375119 2.163063 1.083277 44 H 2.740889 3.991676 4.923099 4.975976 4.037840 45 H 3.460360 4.490124 5.708630 6.128090 5.420552 46 H 3.323328 3.647557 4.727755 5.437974 5.225522 47 H 4.007775 4.719162 5.629922 5.957899 5.410605 48 H 2.671545 3.188044 3.922799 4.238114 3.857531 31 32 33 34 35 31 C 0.000000 32 H 6.461774 0.000000 33 H 3.091561 4.161380 0.000000 34 H 4.434999 5.016472 4.971304 0.000000 35 H 2.833913 7.126598 4.781850 3.484993 0.000000 36 H 7.866458 8.814854 8.594010 5.243570 5.208617 37 H 9.132943 8.407222 9.273492 5.649211 6.802427 38 H 11.025827 9.126645 10.884218 7.031874 8.927764 39 H 9.441467 7.344883 9.471902 5.014003 8.082588 40 H 7.136195 6.450311 7.573531 2.757086 5.635265 41 H 3.363574 5.293331 4.243874 3.181431 4.518016 42 H 3.383794 7.969363 4.828074 6.933134 6.055086 43 H 2.132797 7.978799 4.082841 6.554877 4.570474 44 H 2.796870 5.159438 2.686072 3.644642 2.563313 45 H 4.095781 4.599572 3.787316 2.558555 3.029429 46 H 4.250569 7.416805 6.252656 2.660327 3.059828 47 H 4.434633 8.595680 6.834139 3.887851 2.511202 48 H 3.076794 7.886610 5.739969 3.756966 2.473390 36 37 38 39 40 36 H 0.000000 37 H 2.317796 0.000000 38 H 4.708092 2.455259 0.000000 39 H 6.282013 4.952516 4.299624 0.000000 40 H 4.743931 4.293111 4.951346 2.469461 0.000000 41 H 8.226177 8.829873 10.117542 7.364470 5.464829 42 H 11.094422 12.240912 13.919984 11.595832 9.513929 43 H 9.728366 11.147331 13.115215 11.547223 9.247269 44 H 6.067435 7.088393 9.027677 8.272577 6.097339 45 H 4.882515 5.519852 7.316917 6.636878 4.582105 46 H 5.794657 6.893731 8.483085 6.425051 4.086716 47 H 5.342268 6.965153 8.878585 7.580358 5.188507 48 H 6.686650 8.114575 9.938571 8.126373 5.739182 41 42 43 44 45 41 H 0.000000 42 H 4.282549 0.000000 43 H 4.948217 2.523440 0.000000 44 H 4.485106 5.974897 4.509678 0.000000 45 H 4.575906 7.185734 6.065514 1.769352 0.000000 46 H 3.483644 6.391771 6.061269 4.767075 4.414914 47 H 4.884073 6.871136 5.992380 4.909473 4.830730 48 H 3.546143 5.133449 4.555747 4.418435 4.745006 46 47 48 46 H 0.000000 47 H 1.773105 0.000000 48 H 1.772861 1.767746 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301995 0.0724543 0.0653776 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9344762485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.008675 0.001211 0.003163 Rot= 1.000000 0.000146 -0.000191 0.000023 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 3.55D-15 for 3469. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2393 2215. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 1278. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77839947 A.U. after 10 cycles NFock= 10 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 -0.000011975 0.000002468 -0.000124024 2 9 -0.000335469 -0.000154522 0.000087864 3 9 -0.000373259 0.000134409 0.000189758 4 8 -0.000692865 -0.000145345 0.000525707 5 7 -0.000404715 -0.000745582 0.000115075 6 7 -0.000005139 0.000137121 -0.000225476 7 7 -0.000365806 -0.000351188 0.000129606 8 7 0.000103722 0.000036270 -0.000286132 9 7 -0.000361658 0.000114338 -0.000151981 10 6 0.000265653 0.000197540 -0.000008906 11 6 0.000184916 0.000399550 0.000156003 12 6 0.000342616 0.000115478 0.000055048 13 6 0.000110431 0.000020713 0.000206285 14 6 0.000447621 0.000137898 0.000057930 15 6 -0.000002782 0.000001336 0.000060982 16 6 -0.000063385 -0.000029268 0.000063371 17 6 -0.000023955 0.000123287 0.000112656 18 6 0.000157352 -0.000093666 -0.000193019 19 6 0.000598697 -0.000181750 0.000199715 20 6 0.000106220 -0.000027906 0.000022646 21 6 0.000138113 -0.000077631 -0.000200170 22 6 0.000058628 0.000004781 -0.000324585 23 6 -0.000097965 -0.000020475 0.000127580 24 6 -0.000292220 0.000091545 0.000161671 25 6 -0.000172550 0.000052156 0.000066296 26 6 0.000037566 -0.000075716 -0.000175344 27 6 -0.000057601 -0.000131161 -0.000013580 28 6 0.000312618 -0.000083560 -0.000266396 29 6 0.000088220 -0.000027023 -0.000046146 30 6 0.000007188 -0.000052058 0.000077709 31 6 0.000155158 0.000091976 -0.000114081 32 1 0.000011467 0.000004025 -0.000001912 33 1 0.000052267 -0.000012072 -0.000137966 34 1 0.000086274 0.000186208 -0.000183091 35 1 -0.000111918 0.000300821 -0.000180240 36 1 0.000023521 0.000004549 -0.000012893 37 1 -0.000055582 0.000068509 -0.000023296 38 1 0.000092440 -0.000042503 0.000030725 39 1 0.000022658 -0.000009677 0.000079533 40 1 -0.000046737 0.000057855 -0.000032760 41 1 -0.000018658 0.000086313 0.000053665 42 1 0.000034945 -0.000023265 0.000023691 43 1 -0.000046858 0.000007149 0.000028756 44 1 0.000035462 0.000013577 -0.000122493 45 1 0.000014770 -0.000077115 0.000159292 46 1 0.000025254 0.000044118 -0.000004498 47 1 -0.000033044 -0.000068607 0.000022483 48 1 0.000060364 -0.000003904 0.000014942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745582 RMS 0.000181882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800239 RMS 0.000150463 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= -1.70D-04 DEPred=-1.72D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.2426D-01 4.0706D-01 Trust test= 9.88D-01 RLast= 1.36D-01 DXMaxT set to 4.07D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00303 0.00615 0.00722 0.00854 Eigenvalues --- 0.01082 0.01115 0.01273 0.01499 0.01614 Eigenvalues --- 0.01659 0.01686 0.01811 0.01827 0.01993 Eigenvalues --- 0.02101 0.02126 0.02159 0.02177 0.02183 Eigenvalues --- 0.02211 0.02213 0.02221 0.02228 0.02239 Eigenvalues --- 0.02243 0.02247 0.02260 0.02264 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02386 0.02486 Eigenvalues --- 0.02538 0.02574 0.02827 0.04183 0.04485 Eigenvalues --- 0.04991 0.05358 0.05401 0.05541 0.05612 Eigenvalues --- 0.05869 0.06752 0.07402 0.09582 0.12704 Eigenvalues --- 0.15650 0.15793 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16125 0.16623 Eigenvalues --- 0.17448 0.18880 0.20938 0.21954 0.22003 Eigenvalues --- 0.22356 0.22823 0.23210 0.23514 0.23687 Eigenvalues --- 0.23775 0.24029 0.24579 0.24815 0.24977 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25192 Eigenvalues --- 0.26159 0.26884 0.27629 0.28984 0.29549 Eigenvalues --- 0.30693 0.31251 0.32808 0.34443 0.34566 Eigenvalues --- 0.34667 0.34711 0.34875 0.34976 0.35265 Eigenvalues --- 0.35465 0.35524 0.35533 0.35576 0.35616 Eigenvalues --- 0.35648 0.35776 0.35875 0.35915 0.36099 Eigenvalues --- 0.37640 0.38190 0.40293 0.42158 0.42797 Eigenvalues --- 0.43325 0.43447 0.44153 0.46059 0.46097 Eigenvalues --- 0.46929 0.47084 0.47191 0.47233 0.47428 Eigenvalues --- 0.48227 0.48410 0.48585 0.50130 0.51777 Eigenvalues --- 0.52208 0.53235 0.54080 0.56014 0.59886 Eigenvalues --- 0.63276 0.65018 1.29797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.16926943D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47959 0.33948 0.05851 -0.10052 0.22293 Iteration 1 RMS(Cart)= 0.01933771 RMS(Int)= 0.00006795 Iteration 2 RMS(Cart)= 0.00012425 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 -0.00012 0.00050 -0.00103 -0.00054 3.27817 R2 3.24679 0.00011 0.00017 0.00034 0.00050 3.24729 R3 2.56353 0.00027 0.00025 0.00030 0.00055 2.56408 R4 2.54533 -0.00044 -0.00064 -0.00018 -0.00082 2.54451 R5 2.66080 -0.00044 -0.00069 -0.00011 -0.00080 2.66000 R6 1.84718 -0.00026 -0.00039 0.00013 -0.00026 1.84692 R7 2.55612 0.00001 -0.00004 -0.00039 -0.00043 2.55569 R8 2.53830 0.00018 0.00045 0.00023 0.00068 2.53898 R9 2.74003 -0.00042 -0.00046 -0.00079 -0.00124 2.73878 R10 2.48960 0.00006 -0.00007 0.00014 0.00007 2.48967 R11 2.56735 -0.00019 0.00003 -0.00042 -0.00039 2.56696 R12 2.49435 -0.00027 -0.00049 -0.00058 -0.00106 2.49329 R13 2.45783 -0.00020 -0.00012 -0.00016 -0.00028 2.45755 R14 2.61151 -0.00022 0.00009 -0.00067 -0.00057 2.61093 R15 2.18751 -0.00039 -0.00005 -0.00029 -0.00035 2.18716 R16 2.04293 0.00001 -0.00004 -0.00011 -0.00015 2.04278 R17 2.04140 0.00006 0.00000 0.00016 0.00016 2.04157 R18 2.93309 -0.00019 0.00052 -0.00138 -0.00086 2.93224 R19 2.05886 0.00001 -0.00004 0.00042 0.00038 2.05923 R20 2.05787 0.00017 -0.00014 0.00074 0.00060 2.05847 R21 2.95517 -0.00080 0.00094 -0.00317 -0.00222 2.95295 R22 2.88243 0.00006 -0.00014 -0.00004 -0.00017 2.88225 R23 2.90105 -0.00003 -0.00010 0.00015 0.00004 2.90110 R24 2.84853 -0.00049 0.00066 -0.00213 -0.00148 2.84706 R25 2.06257 0.00030 0.00014 0.00054 0.00068 2.06325 R26 2.06227 -0.00000 -0.00010 0.00009 -0.00001 2.06227 R27 2.06311 0.00007 0.00001 0.00029 0.00030 2.06342 R28 2.06214 -0.00002 0.00009 -0.00025 -0.00016 2.06199 R29 2.57662 0.00014 -0.00013 0.00040 0.00027 2.57689 R30 2.03964 -0.00002 -0.00002 -0.00011 -0.00013 2.03952 R31 2.78473 -0.00005 0.00007 -0.00015 -0.00008 2.78465 R32 2.70929 0.00022 0.00002 0.00069 0.00071 2.71001 R33 2.64438 -0.00023 -0.00003 -0.00063 -0.00066 2.64372 R34 2.64303 -0.00029 0.00003 -0.00092 -0.00089 2.64214 R35 2.61459 0.00004 -0.00007 0.00028 0.00021 2.61480 R36 2.04804 0.00006 0.00004 0.00016 0.00020 2.04824 R37 2.64266 -0.00021 0.00002 -0.00073 -0.00071 2.64195 R38 2.04770 0.00002 0.00003 -0.00002 0.00002 2.04772 R39 2.64110 -0.00017 -0.00004 -0.00044 -0.00048 2.64062 R40 2.61620 0.00007 -0.00006 0.00036 0.00029 2.61649 R41 2.04799 -0.00001 0.00004 -0.00012 -0.00008 2.04791 R42 2.04617 0.00003 -0.00002 0.00011 0.00009 2.04626 R43 2.63180 -0.00006 -0.00004 -0.00023 -0.00027 2.63153 R44 2.63179 0.00001 -0.00007 0.00013 0.00006 2.63186 R45 2.61444 0.00005 0.00010 -0.00006 0.00004 2.61447 R46 2.04336 -0.00004 0.00003 -0.00007 -0.00003 2.04332 R47 2.61341 -0.00006 0.00015 -0.00033 -0.00018 2.61323 R48 2.62475 0.00009 -0.00005 0.00033 0.00028 2.62503 R49 2.04684 -0.00003 0.00002 -0.00012 -0.00010 2.04674 R50 2.61219 -0.00007 -0.00002 -0.00012 -0.00015 2.61204 R51 2.04710 0.00003 0.00001 0.00007 0.00008 2.04718 A1 1.56264 -0.00020 0.00024 -0.00106 -0.00082 1.56182 A2 1.86153 0.00001 -0.00028 0.00248 0.00220 1.86374 A3 1.91013 -0.00018 -0.00019 0.00053 0.00034 1.91047 A4 2.11147 0.00022 -0.00078 0.00093 0.00015 2.11162 A5 2.26109 -0.00004 0.00094 -0.00135 -0.00042 2.26067 A6 1.79109 0.00015 0.00006 -0.00115 -0.00109 1.79000 A7 1.78731 0.00024 0.00007 -0.00063 -0.00056 1.78675 A8 1.96045 -0.00009 0.00047 -0.00065 -0.00018 1.96028 A9 2.00696 -0.00019 -0.00001 0.00117 0.00117 2.00812 A10 2.12440 0.00010 0.00005 -0.00064 -0.00058 2.12381 A11 2.15181 0.00009 -0.00005 -0.00053 -0.00058 2.15123 A12 1.92929 -0.00002 0.00006 0.00007 0.00014 1.92943 A13 2.14541 0.00007 -0.00013 0.00088 0.00075 2.14616 A14 2.20841 -0.00006 0.00006 -0.00093 -0.00087 2.20754 A15 1.96726 0.00004 -0.00016 0.00109 0.00093 1.96819 A16 1.89826 -0.00001 0.00074 -0.00097 -0.00023 1.89803 A17 1.85611 -0.00002 -0.00066 -0.00006 -0.00073 1.85539 A18 1.92807 -0.00003 -0.00008 -0.00024 -0.00032 1.92775 A19 1.91582 -0.00004 0.00011 -0.00079 -0.00068 1.91515 A20 1.89582 0.00006 0.00003 0.00100 0.00103 1.89685 A21 1.91507 -0.00022 0.00047 -0.00135 -0.00088 1.91419 A22 1.92527 -0.00008 0.00137 -0.00240 -0.00103 1.92424 A23 1.86889 0.00025 -0.00103 0.00228 0.00125 1.87014 A24 1.91218 0.00008 0.00104 -0.00175 -0.00072 1.91146 A25 1.91334 0.00027 -0.00020 0.00226 0.00206 1.91539 A26 1.92869 -0.00030 -0.00169 0.00106 -0.00063 1.92806 A27 1.94808 0.00024 -0.00063 0.00097 0.00033 1.94842 A28 1.93483 -0.00046 0.00278 -0.00626 -0.00348 1.93135 A29 1.88238 -0.00001 -0.00104 0.00132 0.00028 1.88266 A30 1.90888 -0.00000 0.00029 -0.00161 -0.00132 1.90756 A31 1.90026 -0.00005 -0.00080 0.00260 0.00180 1.90206 A32 1.88798 0.00029 -0.00069 0.00328 0.00259 1.89056 A33 1.92473 -0.00007 -0.00033 -0.00030 -0.00063 1.92410 A34 1.92521 0.00005 0.00030 0.00037 0.00067 1.92588 A35 1.93337 0.00000 -0.00023 0.00030 0.00007 1.93345 A36 1.89586 0.00001 0.00027 -0.00029 -0.00002 1.89584 A37 1.89614 -0.00001 -0.00012 -0.00041 -0.00052 1.89561 A38 1.88756 0.00002 0.00011 0.00032 0.00043 1.88799 A39 1.98298 0.00028 -0.00056 0.00147 0.00092 1.98390 A40 2.13936 0.00052 -0.00102 0.00262 0.00160 2.14096 A41 2.16039 -0.00080 0.00144 -0.00387 -0.00243 2.15796 A42 1.92833 0.00002 -0.00014 0.00062 0.00048 1.92881 A43 2.10933 0.00000 0.00036 -0.00050 -0.00015 2.10919 A44 2.24535 -0.00002 -0.00026 -0.00008 -0.00034 2.24501 A45 1.99029 -0.00001 -0.00002 -0.00038 -0.00040 1.98989 A46 2.08659 -0.00003 0.00009 -0.00010 -0.00001 2.08658 A47 2.20623 0.00004 -0.00007 0.00049 0.00042 2.20665 A48 2.11217 0.00004 0.00004 0.00030 0.00033 2.11251 A49 2.09405 0.00002 0.00002 0.00013 0.00015 2.09420 A50 2.07696 -0.00007 -0.00006 -0.00042 -0.00048 2.07648 A51 2.10741 0.00005 0.00002 0.00029 0.00031 2.10771 A52 2.09843 -0.00008 -0.00007 -0.00056 -0.00063 2.09781 A53 2.07722 0.00003 0.00005 0.00026 0.00031 2.07753 A54 2.08903 0.00011 0.00010 0.00049 0.00058 2.08961 A55 2.09879 0.00005 0.00012 0.00046 0.00058 2.09937 A56 2.09533 -0.00016 -0.00022 -0.00095 -0.00117 2.09417 A57 2.09280 0.00014 0.00006 0.00054 0.00060 2.09341 A58 2.09382 0.00009 0.00010 0.00056 0.00066 2.09448 A59 2.09656 -0.00023 -0.00016 -0.00110 -0.00127 2.09529 A60 2.08883 0.00016 0.00013 0.00083 0.00096 2.08979 A61 2.09506 -0.00017 -0.00020 -0.00097 -0.00117 2.09390 A62 2.09928 0.00000 0.00007 0.00014 0.00021 2.09950 A63 2.10755 -0.00002 -0.00002 -0.00008 -0.00010 2.10745 A64 2.08422 -0.00006 -0.00010 -0.00048 -0.00058 2.08365 A65 2.09139 0.00008 0.00011 0.00057 0.00068 2.09207 A66 2.10600 0.00012 -0.00008 -0.00016 -0.00023 2.10577 A67 2.13550 -0.00019 -0.00003 -0.00017 -0.00019 2.13531 A68 2.04158 0.00006 0.00012 0.00031 0.00043 2.04201 A69 2.09184 -0.00003 0.00004 -0.00024 -0.00020 2.09164 A70 2.09123 -0.00004 -0.00026 -0.00000 -0.00026 2.09097 A71 2.10012 0.00007 0.00021 0.00025 0.00046 2.10058 A72 2.06761 0.00007 0.00027 -0.00002 0.00025 2.06786 A73 2.07485 -0.00006 0.00001 -0.00029 -0.00027 2.07457 A74 2.14073 -0.00000 -0.00029 0.00031 0.00002 2.14075 A75 2.06118 0.00000 0.00025 -0.00023 0.00002 2.06120 A76 2.10018 -0.00004 -0.00040 0.00010 -0.00030 2.09987 A77 2.12183 0.00004 0.00015 0.00013 0.00028 2.12211 A78 2.07936 0.00001 -0.00009 0.00016 0.00007 2.07943 A79 2.12206 0.00005 0.00019 0.00012 0.00031 2.12237 A80 2.08177 -0.00005 -0.00010 -0.00028 -0.00038 2.08139 A81 2.07796 -0.00002 0.00006 0.00012 0.00018 2.07814 A82 2.05353 0.00006 -0.00002 0.00020 0.00018 2.05371 A83 2.15168 -0.00004 -0.00004 -0.00031 -0.00035 2.15133 A84 3.14450 -0.00026 -0.00346 -0.00470 -0.00816 3.13634 A85 3.14009 0.00011 0.00392 -0.00190 0.00203 3.14212 D1 -0.00038 0.00005 0.00333 -0.00460 -0.00127 -0.00166 D2 3.10991 0.00006 -0.00092 0.00296 0.00205 3.11196 D3 0.00802 -0.00006 -0.00276 0.00322 0.00047 0.00849 D4 -3.11494 -0.00002 -0.00089 0.00158 0.00069 -3.11425 D5 1.26983 -0.00020 -0.00919 0.00647 -0.00272 1.26711 D6 -0.83841 -0.00011 -0.01166 0.01106 -0.00060 -0.83901 D7 -2.93798 0.00015 -0.00978 0.00976 -0.00001 -2.93799 D8 0.00184 -0.00000 -0.00032 0.00053 0.00021 0.00205 D9 3.11262 0.00004 -0.00121 0.00393 0.00271 3.11533 D10 -0.00270 0.00001 -0.00017 0.00040 0.00023 -0.00247 D11 -3.13153 -0.00005 -0.00017 -0.00161 -0.00177 -3.13330 D12 -3.11003 -0.00004 0.00089 -0.00345 -0.00257 -3.11260 D13 0.04433 -0.00010 0.00089 -0.00545 -0.00457 0.03976 D14 -1.56539 0.00002 -0.00231 0.00458 0.00226 -1.56312 D15 2.57346 0.00004 -0.00265 0.00485 0.00220 2.57567 D16 0.53468 -0.00002 -0.00270 0.00420 0.00150 0.53617 D17 1.53852 0.00006 -0.00345 0.00879 0.00534 1.54386 D18 -0.60581 0.00008 -0.00379 0.00906 0.00528 -0.60054 D19 -2.64460 0.00003 -0.00384 0.00841 0.00457 -2.64003 D20 -0.00045 -0.00001 0.00072 -0.00131 -0.00059 -0.00104 D21 3.13385 0.00000 -0.00013 0.00050 0.00036 3.13421 D22 -0.00110 0.00002 -0.00082 0.00154 0.00072 -0.00037 D23 -3.13527 0.00000 0.00004 -0.00029 -0.00025 -3.13551 D24 0.00223 -0.00002 0.00057 -0.00111 -0.00054 0.00169 D25 3.13049 0.00005 0.00055 0.00101 0.00156 3.13205 D26 -0.00736 -0.00003 -0.00293 0.00464 0.00170 -0.00565 D27 -3.11722 -0.00006 0.00142 -0.00317 -0.00174 -3.11896 D28 0.01391 -0.00003 0.00075 -0.00210 -0.00135 0.01256 D29 -3.14027 0.00000 0.00083 -0.00165 -0.00082 -3.14110 D30 0.92459 0.00016 -0.00633 -0.00168 -0.00801 0.91658 D31 3.04072 -0.00002 -0.00367 -0.00662 -0.01030 3.03042 D32 -1.12319 -0.00018 -0.00524 -0.00499 -0.01023 -1.13342 D33 3.05218 0.00015 -0.00554 -0.00235 -0.00789 3.04429 D34 -1.11488 -0.00003 -0.00288 -0.00729 -0.01018 -1.12505 D35 1.00439 -0.00019 -0.00445 -0.00566 -0.01011 0.99428 D36 -1.14082 0.00018 -0.00548 -0.00176 -0.00724 -1.14806 D37 0.97531 -0.00000 -0.00282 -0.00670 -0.00952 0.96579 D38 3.09458 -0.00016 -0.00438 -0.00507 -0.00945 3.08513 D39 -1.05627 -0.00010 -0.00490 0.00016 -0.00475 -1.06101 D40 1.07640 -0.00026 -0.00300 -0.00566 -0.00866 1.06774 D41 3.14030 -0.00018 -0.00288 -0.00446 -0.00734 3.13296 D42 3.11695 0.00016 -0.00703 0.00449 -0.00254 3.11441 D43 -1.03356 0.00000 -0.00513 -0.00133 -0.00645 -1.04002 D44 1.03033 0.00009 -0.00501 -0.00013 -0.00513 1.02520 D45 1.00696 -0.00003 -0.00637 0.00214 -0.00423 1.00273 D46 3.13963 -0.00019 -0.00447 -0.00368 -0.00814 3.13148 D47 -1.07966 -0.00010 -0.00435 -0.00248 -0.00682 -1.08648 D48 -0.00220 -0.00017 -0.01110 -0.00391 -0.01501 -0.01721 D49 -3.12744 -0.00024 -0.01313 -0.00274 -0.01587 3.13987 D50 2.07430 -0.00014 -0.01124 -0.00296 -0.01420 2.06010 D51 -1.05094 -0.00021 -0.01327 -0.00179 -0.01507 -1.06601 D52 -2.09958 -0.00006 -0.01116 -0.00300 -0.01416 -2.11375 D53 1.05836 -0.00013 -0.01319 -0.00183 -0.01503 1.04333 D54 1.00756 -0.00020 0.00173 -0.00654 -0.00481 1.00276 D55 3.10169 -0.00020 0.00204 -0.00685 -0.00481 3.09688 D56 -1.09217 -0.00014 0.00224 -0.00602 -0.00379 -1.09596 D57 -1.13996 0.00023 -0.00158 0.00189 0.00031 -1.13965 D58 0.95417 0.00023 -0.00127 0.00157 0.00031 0.95448 D59 3.04350 0.00028 -0.00108 0.00241 0.00133 3.04483 D60 3.08358 -0.00009 -0.00045 -0.00264 -0.00310 3.08048 D61 -1.10547 -0.00009 -0.00014 -0.00296 -0.00310 -1.10857 D62 0.98385 -0.00004 0.00005 -0.00213 -0.00208 0.98177 D63 2.40115 -0.00008 -0.00299 -0.00148 -0.00447 2.39668 D64 -0.77495 -0.00005 -0.00771 0.00697 -0.00074 -0.77569 D65 -1.72667 -0.00009 -0.00171 -0.00558 -0.00729 -1.73395 D66 1.38042 -0.00006 -0.00643 0.00287 -0.00356 1.37686 D67 0.34065 0.00002 -0.00291 -0.00147 -0.00437 0.33628 D68 -2.83545 0.00005 -0.00763 0.00698 -0.00065 -2.83609 D69 -0.01391 0.00006 0.00177 -0.00140 0.00037 -0.01354 D70 3.14129 0.00004 0.00168 -0.00188 -0.00020 3.14109 D71 3.10720 0.00001 -0.00027 0.00040 0.00013 3.10733 D72 -0.02078 -0.00002 -0.00036 -0.00008 -0.00044 -0.02122 D73 2.84177 -0.00001 -0.00051 0.00071 0.00019 2.84196 D74 -0.30145 -0.00001 -0.00077 0.00096 0.00019 -0.30126 D75 -0.31412 0.00002 -0.00042 0.00121 0.00079 -0.31333 D76 2.82585 0.00002 -0.00068 0.00146 0.00078 2.82664 D77 3.12998 -0.00000 -0.00034 0.00011 -0.00023 3.12976 D78 -0.02862 -0.00002 -0.00052 -0.00042 -0.00094 -0.02956 D79 -0.01000 -0.00001 -0.00009 -0.00014 -0.00022 -0.01023 D80 3.11458 -0.00002 -0.00027 -0.00067 -0.00094 3.11364 D81 -3.13318 0.00000 0.00034 -0.00005 0.00029 -3.13289 D82 -0.00005 0.00002 0.00030 0.00062 0.00093 0.00088 D83 0.00683 0.00001 0.00009 0.00019 0.00029 0.00711 D84 3.13996 0.00002 0.00005 0.00087 0.00092 3.14088 D85 0.00658 0.00000 0.00002 -0.00007 -0.00005 0.00653 D86 3.13926 -0.00001 -0.00006 -0.00024 -0.00030 3.13896 D87 -3.11821 0.00002 0.00020 0.00047 0.00067 -3.11755 D88 0.01448 0.00001 0.00013 0.00029 0.00041 0.01489 D89 3.13818 -0.00000 0.00010 -0.00002 0.00008 3.13826 D90 0.00012 0.00000 0.00005 0.00022 0.00027 0.00039 D91 0.00548 0.00000 0.00017 0.00015 0.00032 0.00580 D92 -3.13258 0.00001 0.00012 0.00039 0.00051 -3.13207 D93 -3.14131 0.00000 -0.00009 0.00007 -0.00002 -3.14133 D94 0.00400 -0.00001 -0.00015 -0.00034 -0.00050 0.00350 D95 -0.00325 -0.00000 -0.00004 -0.00016 -0.00021 -0.00345 D96 -3.14113 -0.00001 -0.00011 -0.00058 -0.00069 3.14137 D97 -0.00028 -0.00000 -0.00003 -0.00005 -0.00007 -0.00036 D98 -3.13338 -0.00001 0.00001 -0.00072 -0.00071 -3.13408 D99 3.13759 0.00001 0.00004 0.00037 0.00041 3.13799 D100 0.00449 -0.00000 0.00007 -0.00030 -0.00023 0.00427 D101 -3.12588 -0.00002 -0.00044 0.00016 -0.00027 -3.12615 D102 0.01705 -0.00007 -0.00149 -0.00047 -0.00197 0.01508 D103 0.00021 0.00005 0.00148 -0.00095 0.00054 0.00075 D104 -3.14004 -0.00000 0.00044 -0.00158 -0.00115 -3.14120 D105 -0.01061 -0.00012 -0.00127 -0.00101 -0.00227 -0.01288 D106 3.12561 0.00004 0.00045 0.00037 0.00083 3.12643 D107 -3.13642 -0.00020 -0.00322 0.00012 -0.00310 -3.13952 D108 -0.00020 -0.00004 -0.00150 0.00150 -0.00000 -0.00021 D109 3.14084 -0.00002 -0.00045 0.00032 -0.00013 3.14071 D110 -0.00029 -0.00003 -0.00047 -0.00010 -0.00056 -0.00085 D111 -0.00210 0.00003 0.00062 0.00096 0.00157 -0.00053 D112 3.13996 0.00003 0.00059 0.00054 0.00114 3.14110 D113 -3.14080 -0.00002 -0.00066 0.00024 -0.00041 -3.14121 D114 0.00048 0.00001 0.00004 -0.00014 -0.00010 0.00039 D115 0.00032 -0.00002 -0.00064 0.00066 0.00002 0.00034 D116 -3.14158 0.00002 0.00006 0.00028 0.00034 -3.14124 D117 -0.00029 0.00004 0.00065 -0.00014 0.00051 0.00022 D118 3.14138 0.00007 0.00117 -0.00014 0.00103 -3.14078 D119 -3.14157 0.00000 -0.00005 0.00024 0.00019 -3.14138 D120 0.00010 0.00003 0.00047 0.00024 0.00071 0.00080 D121 3.13653 0.00015 0.00213 0.00039 0.00253 3.13906 D122 0.00025 -0.00001 0.00043 -0.00096 -0.00053 -0.00029 D123 -0.00513 0.00012 0.00162 0.00040 0.00202 -0.00311 D124 -3.14142 -0.00004 -0.00008 -0.00096 -0.00104 3.14073 Item Value Threshold Converged? Maximum Force 0.000800 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.086061 0.000006 NO RMS Displacement 0.019349 0.000004 NO Predicted change in Energy=-2.930694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984330 7.917010 6.670819 2 9 0 -2.000174 10.808335 2.809472 3 9 0 2.375097 9.379356 -0.046353 4 8 0 1.074817 8.418440 4.472600 5 7 0 1.127077 11.189712 5.100403 6 7 0 2.130335 10.903106 5.960842 7 7 0 2.725705 12.594474 4.589122 8 7 0 -0.494473 7.389178 6.486755 9 7 0 3.782422 4.277821 11.985932 10 6 0 3.060638 11.769524 5.615016 11 6 0 1.503052 12.196191 4.293671 12 6 0 -0.107589 10.430845 5.114424 13 6 0 -0.062747 9.193720 4.178902 14 6 0 -1.360453 8.345113 4.372925 15 6 0 -1.384390 7.126111 3.440037 16 6 0 -1.483785 7.881517 5.801107 17 6 0 -2.195875 7.219228 8.028875 18 6 0 -0.874749 7.013626 7.760841 19 6 0 2.999209 4.740935 11.270623 20 6 0 0.124267 6.435084 8.676637 21 6 0 -0.110757 6.372818 10.054346 22 6 0 0.825351 5.815704 10.907538 23 6 0 2.023998 5.315607 10.390122 24 6 0 2.273999 5.379457 9.016795 25 6 0 1.328694 5.935740 8.171794 26 6 0 0.065190 9.648713 2.728758 27 6 0 1.178767 9.297302 1.970047 28 6 0 1.286335 9.734486 0.661832 29 6 0 0.322453 10.519239 0.055690 30 6 0 -0.793941 10.876621 0.801051 31 6 0 -0.898907 10.439217 2.108041 32 1 0 4.013437 11.812929 6.123773 33 1 0 0.862024 12.605326 3.526306 34 1 0 0.902535 7.977063 5.327422 35 1 0 -2.215821 8.984018 4.144395 36 1 0 -2.744941 6.986943 8.928532 37 1 0 -1.026317 6.777499 10.470012 38 1 0 0.636357 5.773677 11.973708 39 1 0 3.203658 4.991601 8.617141 40 1 0 1.517238 5.979965 7.106420 41 1 0 1.955025 8.684315 2.406897 42 1 0 0.445287 10.840060 -0.971473 43 1 0 -1.583666 11.488871 0.382636 44 1 0 -0.927731 11.091089 4.833557 45 1 0 -0.256492 10.108041 6.144080 46 1 0 -0.503604 6.504236 3.608656 47 1 0 -2.276638 6.524342 3.624537 48 1 0 -1.394947 7.438807 2.394698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923243 0.000000 3 F 8.716784 5.416707 0.000000 4 O 4.643303 4.234756 4.799482 0.000000 5 N 5.484565 3.895319 5.596789 2.841974 0.000000 6 N 5.964950 5.196270 6.202267 3.082620 1.352414 7 N 7.669200 5.356433 5.652216 4.492023 2.188693 8 N 2.551837 5.242154 7.407884 2.752975 4.358378 9 N 9.342539 12.660704 13.144661 8.995888 10.111162 10 C 7.245566 5.865729 6.183363 4.059356 2.083187 11 C 6.640695 4.049887 5.246984 3.806154 1.343568 12 C 4.125211 3.006190 5.822627 2.420701 1.449302 13 C 4.046639 2.869833 4.881632 1.407611 2.499766 14 C 2.846149 2.986819 5.878266 2.438412 3.848217 15 C 3.690973 3.786235 5.600516 2.963781 5.057384 16 C 1.734731 4.216965 7.164307 2.932518 4.272206 17 C 1.718393 6.337362 9.527290 4.978215 5.948336 18 C 2.540586 6.338963 8.781257 4.072694 5.340874 19 C 8.188308 11.549816 12.246567 7.964950 9.119386 20 C 3.985320 7.619855 9.477633 4.744594 6.033371 21 C 4.700021 8.702407 10.827874 6.061851 7.019704 22 C 6.072803 9.924144 11.622782 6.945854 7.917943 23 C 6.758984 10.189714 11.205238 6.748747 7.955546 24 C 6.292281 9.288279 9.907072 5.596710 7.100184 25 C 4.978004 7.973584 8.971700 4.462318 6.089196 26 C 5.276193 2.370014 3.620699 2.360912 3.021090 27 C 6.429140 3.618497 2.346020 2.654426 3.658281 28 C 7.592741 4.070215 1.346494 4.037161 4.673752 29 C 7.840047 3.614068 2.350126 4.948586 5.152289 30 C 6.929017 2.343804 3.605926 4.797415 4.719404 31 C 5.615110 1.356850 4.060028 3.683784 3.690811 32 H 8.027838 6.939547 6.832049 4.783766 3.125181 33 H 6.831011 3.454737 5.045807 4.297764 2.133541 34 H 4.112912 4.773038 5.745635 0.977350 3.228478 35 H 2.848145 2.270827 6.228579 3.354981 4.117524 36 H 2.453487 7.252628 10.605989 6.041115 6.878253 37 H 4.423366 8.710907 11.354877 6.563261 7.275812 38 H 6.769333 10.783427 12.669097 7.965779 8.764505 39 H 7.115995 9.728478 9.746540 5.783806 7.422683 40 H 4.919959 7.358607 7.965799 3.616477 5.596230 41 H 6.570161 4.507452 2.584178 2.261103 3.770609 42 H 8.871929 4.502981 2.591075 5.991535 6.120030 43 H 7.366227 2.554632 4.506206 5.763930 5.449307 44 H 4.204748 2.308030 6.136141 3.359098 2.074409 45 H 3.538244 3.827590 6.765923 2.724148 2.042924 46 H 4.186498 4.626411 5.469217 2.627163 5.180551 47 H 3.423476 4.369595 6.577628 3.941963 5.960632 48 H 4.586941 3.448486 4.892616 3.372994 5.267897 6 7 8 9 10 6 N 0.000000 7 N 2.257611 0.000000 8 N 4.417453 6.408250 0.000000 9 N 9.106343 11.180168 7.629765 0.000000 10 C 1.317475 1.358374 5.708431 9.860789 0.000000 11 C 2.201139 1.319394 5.648637 11.272399 2.086641 12 C 2.438803 3.603442 3.359272 10.010469 3.475675 13 C 3.302563 4.416886 2.961241 9.995054 4.295664 14 C 4.609817 5.899195 2.476290 10.047383 5.728476 15 C 5.742251 6.936590 3.184909 10.384653 6.786022 16 C 4.713531 6.434336 1.300481 8.886598 5.983562 17 C 6.046801 8.058978 2.302561 7.749207 7.359541 18 C 5.234366 7.359956 1.381646 6.857497 6.535321 19 C 8.180529 10.314811 6.488790 1.157395 9.021681 20 C 5.600274 7.836667 2.467532 5.383987 6.815574 21 C 6.504058 8.753467 3.729333 4.824612 7.673971 22 C 7.214876 9.459675 4.874534 3.503182 8.273771 23 C 7.130917 9.334126 5.087108 2.591459 8.095018 24 C 6.314284 8.477311 4.254940 3.507807 7.281748 25 C 5.495968 7.689338 2.876764 4.828781 6.600742 26 C 4.035430 4.383698 4.420550 11.329588 4.669158 27 C 4.405739 4.485969 5.180861 11.501832 4.789480 28 C 5.491586 5.067043 6.526980 12.815649 5.641238 29 C 6.187617 5.534819 7.198836 13.901702 6.321944 30 C 5.930897 5.448708 6.676764 13.769126 6.231318 31 C 4.922964 4.892720 5.351583 12.547922 5.454043 32 H 2.097713 2.150400 6.326340 9.549666 1.080992 33 H 3.230036 2.145461 6.149191 12.224620 3.145660 34 H 3.235806 5.018916 1.908218 8.143334 4.372972 35 H 5.086398 6.136111 3.315600 10.936951 6.145144 36 H 6.921838 8.955605 3.344948 7.700227 8.219321 37 H 6.878786 9.082937 4.064892 5.627644 8.074312 38 H 8.043479 10.267461 5.830546 3.483598 9.069746 39 H 6.569158 8.617254 4.895211 3.491876 7.414409 40 H 5.091714 7.179758 2.533149 5.642516 6.174575 41 H 4.193363 4.543721 4.931801 10.701144 4.586167 42 H 7.134448 6.260870 8.271451 14.902811 7.147433 43 H 6.727058 6.122709 7.433310 14.677554 7.001866 44 H 3.264641 3.958221 4.077367 10.943611 4.120443 45 H 2.522429 4.182553 2.750687 9.188663 3.747505 46 H 5.640963 6.962812 3.011089 9.669834 6.667275 47 H 6.637267 7.924669 3.480855 10.567497 7.743415 48 H 6.094782 6.955298 4.190256 11.348513 6.998414 11 12 13 14 15 11 C 0.000000 12 C 2.526707 0.000000 13 C 3.388176 1.551674 0.000000 14 C 4.799661 2.543573 1.562632 0.000000 15 C 5.896756 3.918553 2.562746 1.535193 0.000000 16 C 5.459851 2.977334 2.524436 1.506597 2.480961 17 C 7.239059 4.813465 4.824018 3.915548 4.660967 18 C 6.673395 4.389697 4.271118 3.672430 4.352210 19 C 10.319747 8.940137 8.916018 8.920482 9.285638 20 C 7.368975 5.358098 5.279646 4.937058 5.493227 21 C 8.348738 6.392997 6.517717 6.142494 6.777807 22 C 9.214833 7.465258 7.581178 7.340083 7.897069 23 C 9.207635 7.651295 7.614035 7.539170 7.949762 24 C 8.328873 6.813001 6.588945 6.600749 6.894552 25 C 7.366376 5.622845 5.337952 5.240992 5.582771 26 C 3.317537 2.516543 1.525223 2.536753 2.995116 27 C 3.729336 3.581444 2.535966 3.623275 3.666704 28 C 4.392859 4.717363 3.805552 4.765297 4.653473 29 C 4.708128 5.077749 4.348132 5.118350 5.087282 30 C 4.383588 4.390329 3.844045 4.414493 4.623765 31 C 3.692336 3.108793 2.557125 3.118973 3.603689 32 H 3.130207 4.462264 5.220925 6.630981 7.635787 33 H 1.080351 2.861929 3.594460 4.879097 5.922467 34 H 4.385237 2.662098 1.931611 2.483474 3.084861 35 H 4.916336 2.734759 2.163537 1.091824 2.153884 36 H 8.164782 5.776115 5.884133 4.951262 5.656328 37 H 8.596926 6.547772 6.807691 6.304247 7.047716 38 H 10.049021 8.324208 8.540752 8.268702 8.873333 39 H 8.572665 7.267652 6.930020 7.077466 7.239387 40 H 6.822993 5.139887 4.625466 4.620284 4.814090 41 H 4.012166 3.825630 2.733294 3.869460 3.827149 42 H 5.538926 6.124645 5.430920 6.168310 6.050005 43 H 5.032328 5.068337 4.689621 5.084825 5.331143 44 H 2.724232 1.089698 2.185585 2.817767 4.227468 45 H 3.298543 1.089296 2.176108 2.731966 4.180420 46 H 6.074065 4.224029 2.784395 2.169591 1.091304 47 H 6.848626 4.710128 3.512010 2.171333 1.091913 48 H 5.885338 4.243406 2.835112 2.176227 1.091157 16 17 18 19 20 16 C 0.000000 17 C 2.430771 0.000000 18 C 2.228165 1.363630 0.000000 19 C 7.737965 6.606040 5.700109 0.000000 20 C 3.598148 2.533285 1.473576 4.226606 0.000000 21 C 4.717141 3.027649 2.500896 3.716754 1.398998 22 C 5.972883 4.402770 3.771878 2.452064 2.419105 23 C 6.320404 5.196787 4.266043 1.434073 2.792533 24 C 5.542734 4.933611 3.763316 2.452219 2.418968 25 C 4.161279 3.753712 2.487143 3.717650 1.398162 26 C 3.868027 6.253484 5.757520 10.279018 6.760782 27 C 4.875516 7.239889 6.554800 10.515474 7.367673 28 C 6.125292 8.527932 7.903752 11.849723 8.744916 29 C 6.574944 8.989089 8.549384 12.896842 9.541505 30 C 5.869165 8.220911 7.960399 12.714030 9.088191 31 C 4.530192 6.863434 6.609796 11.472516 7.760568 32 H 6.766060 7.955316 7.043272 8.805215 7.110835 33 H 5.743859 7.657279 7.225980 11.242359 8.071064 34 H 2.434755 4.179989 3.163619 7.084505 3.768374 35 H 2.120396 4.266622 4.331236 9.797113 5.702130 36 H 3.488777 1.079265 2.204956 6.597363 2.932636 37 H 4.819420 2.742652 2.723662 4.581859 2.158075 38 H 6.858498 5.066839 4.644261 2.672817 3.401525 39 H 6.184965 5.870548 4.631981 2.673125 3.401446 40 H 3.784955 4.021679 2.686694 4.590427 2.147809 41 H 4.898016 7.140244 6.282002 9.757367 6.907992 42 H 7.638202 10.054473 9.624833 13.913689 10.610980 43 H 6.510208 8.778930 8.658423 13.604618 9.861452 44 H 3.398043 5.177794 5.019712 9.858049 6.128160 45 H 2.565402 3.957132 3.545640 8.104743 4.477659 46 H 2.768483 4.786787 4.199746 8.607245 5.107194 47 H 2.684772 4.459550 4.394736 9.459267 5.594285 48 H 3.436205 5.695055 5.408038 10.264948 6.540506 21 22 23 24 25 21 C 0.000000 22 C 1.383695 0.000000 23 C 2.405747 1.398059 0.000000 24 C 2.783943 2.421528 1.397356 0.000000 25 C 2.409783 2.784252 2.406033 1.384587 0.000000 26 C 8.026623 9.064340 9.017164 7.914847 6.708894 27 C 8.693179 9.598186 9.352325 8.136689 7.055795 28 C 10.073330 10.979246 10.710288 9.473498 8.416162 29 C 10.832986 11.838021 11.695021 10.513196 9.375080 30 C 10.313799 11.418234 11.437480 10.350339 9.123910 31 C 8.961056 10.088661 10.167970 9.132326 7.874808 32 H 7.877384 8.307528 8.023391 7.265314 6.778170 33 H 9.077762 10.029103 10.079790 9.184352 8.141359 34 H 5.093542 5.984574 5.828548 4.715925 3.526906 35 H 6.795379 8.063935 8.392998 7.542654 6.170537 36 H 2.929767 4.246793 5.260456 5.270822 4.274597 37 H 1.083880 2.131937 3.383480 3.867615 3.396534 38 H 2.145018 1.083606 2.154790 3.403030 3.867834 39 H 3.867644 3.403147 2.154075 1.083708 2.145979 40 H 3.390422 3.867064 3.388344 2.140755 1.082832 41 H 8.251906 9.042455 8.665151 7.396931 6.417242 42 H 11.909413 12.903469 12.731762 11.529435 10.413073 43 H 11.040173 12.196793 12.299358 11.258562 9.999504 44 H 7.084219 8.233847 8.540745 7.770026 6.543157 45 H 5.409557 6.502698 6.796833 6.084027 4.902299 46 H 6.458987 7.450763 7.334159 6.182894 4.950023 47 H 6.786490 7.947742 8.107383 7.148112 5.832874 48 H 7.839367 8.946096 8.951199 7.845652 6.561422 26 27 28 29 30 26 C 0.000000 27 C 1.392546 0.000000 28 C 2.402235 1.383520 0.000000 29 C 2.822993 2.427172 1.382864 0.000000 30 C 2.441704 2.784309 2.377268 1.389108 0.000000 31 C 1.392720 2.374814 2.713567 2.389617 1.382232 32 H 5.639026 5.622915 6.449016 7.219323 7.233183 33 H 3.164268 3.669509 4.077619 4.085104 3.627349 34 H 3.201346 3.618190 5.000356 5.881352 5.636799 35 H 2.765657 4.043410 4.995652 5.051460 4.096540 36 H 7.308835 8.315874 9.598881 10.030621 9.219108 37 H 8.328402 9.135711 10.502025 11.148000 10.504552 38 H 10.040480 10.619951 12.002875 12.831914 12.365842 39 H 8.137059 8.174540 9.458225 10.590305 10.569084 40 H 5.893393 6.123856 7.462068 8.470260 8.311226 41 H 2.145957 1.081280 2.143654 3.400060 3.865457 42 H 3.905827 3.401564 2.144141 1.083088 2.163068 43 H 3.407227 3.867025 3.375311 2.163417 1.083322 44 H 2.737978 3.981795 4.913832 4.971718 4.040421 45 H 3.461053 4.487741 5.707443 6.129662 5.424715 46 H 3.314435 3.649196 4.724634 5.424591 5.204295 47 H 4.006030 4.729320 5.637147 5.954086 5.395628 48 H 2.669697 3.202864 3.932205 4.231960 3.836598 31 32 33 34 35 31 C 0.000000 32 H 6.491865 0.000000 33 H 3.131195 4.160064 0.000000 34 H 4.435291 5.002575 4.966536 0.000000 35 H 2.828180 7.122101 4.792602 3.483914 0.000000 36 H 7.864168 8.765415 8.588392 5.220385 5.211166 37 H 9.129456 8.345327 9.259831 5.621892 6.804196 38 H 11.020693 9.060848 10.866506 7.007059 8.929689 39 H 9.427404 7.307746 9.453500 5.003040 8.081807 40 H 7.120848 6.420287 7.559229 2.744284 5.633263 41 H 3.363617 5.276406 4.221618 3.183929 4.528209 42 H 3.383924 8.001292 4.849727 6.934111 6.057928 43 H 2.132532 8.024539 4.136488 6.554761 4.563413 44 H 2.802535 5.157602 2.684221 3.645674 2.563955 45 H 4.100242 4.597755 3.786853 2.559560 3.016809 46 H 4.229915 7.410242 6.252601 2.664695 3.060722 47 H 4.418614 8.589551 6.843919 3.888105 2.514749 48 H 3.054617 7.892374 5.750424 3.764175 2.474460 36 37 38 39 40 36 H 0.000000 37 H 2.318123 0.000000 38 H 4.709383 2.456267 0.000000 39 H 6.282053 4.951289 4.297583 0.000000 40 H 4.743445 4.291793 4.950656 2.470457 0.000000 41 H 8.215990 8.805577 10.086356 7.332282 5.439732 42 H 11.092077 12.230192 13.902606 11.565233 9.487990 43 H 9.728734 11.147323 13.112776 11.529964 9.228918 44 H 6.075779 7.098338 9.038971 8.281766 6.104701 45 H 4.866910 5.513514 7.319047 6.653318 4.594914 46 H 5.792899 6.886661 8.473920 6.412237 4.073452 47 H 5.344687 6.963327 8.874553 7.570274 5.178161 48 H 6.687126 8.110728 9.932587 8.115096 5.727946 41 42 43 44 45 41 H 0.000000 42 H 4.282514 0.000000 43 H 4.948282 2.524127 0.000000 44 H 4.471188 5.970475 4.516545 0.000000 45 H 4.569939 7.187450 6.071435 1.770428 0.000000 46 H 3.498832 6.377880 6.034925 4.766496 4.413258 47 H 4.904600 6.867140 5.969647 4.912887 4.824105 48 H 3.574038 5.126997 4.526260 4.416502 4.741177 46 47 48 46 H 0.000000 47 H 1.773219 0.000000 48 H 1.772458 1.768086 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295171 0.0727162 0.0655761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3359141839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.007099 0.002168 -0.003669 Rot= 1.000000 -0.000139 0.000097 -0.000144 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 420. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1439 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 420. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1400 613. Error on total polarization charges = 0.01096 SCF Done: E(RCAM-B3LYP) = -1794.77839974 A.U. after 10 cycles NFock= 10 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 0.000240056 -0.000239366 -0.000009222 2 9 0.000105104 0.000121687 0.000088035 3 9 -0.000046237 0.000025094 0.000025546 4 8 0.000154579 0.000303733 -0.000620992 5 7 -0.000533614 -0.000351844 -0.000379239 6 7 0.000053321 0.000571513 -0.000421903 7 7 -0.000097261 -0.000325269 0.000338262 8 7 -0.000164552 -0.000334197 0.000281198 9 7 0.000147294 -0.000041052 -0.000144792 10 6 0.000952582 0.000009801 0.000384815 11 6 -0.000403047 0.000028855 -0.000084989 12 6 -0.000037704 0.000210965 0.000036561 13 6 0.000417341 -0.000306829 0.000155409 14 6 0.000015025 -0.000052203 0.000080348 15 6 -0.000064620 0.000006719 -0.000031092 16 6 -0.000349253 0.000262756 -0.000051718 17 6 0.000044143 0.000053025 0.000227187 18 6 -0.000163419 0.000003242 0.000070600 19 6 -0.000351477 0.000098076 0.000268785 20 6 -0.000066209 0.000018246 0.000002820 21 6 -0.000004218 -0.000020292 0.000164728 22 6 -0.000167244 0.000070775 0.000079515 23 6 0.000232660 -0.000066839 -0.000227021 24 6 -0.000031612 0.000046338 -0.000128453 25 6 0.000175500 -0.000066712 -0.000046095 26 6 0.000103678 0.000099594 0.000047177 27 6 0.000037741 0.000050303 0.000035383 28 6 0.000091624 -0.000042797 -0.000147690 29 6 -0.000049467 0.000026339 0.000049270 30 6 -0.000007630 -0.000005552 0.000029579 31 6 0.000072206 0.000062899 -0.000076101 32 1 0.000078711 0.000013017 0.000050059 33 1 -0.000092757 -0.000116920 -0.000031885 34 1 -0.000185583 -0.000016309 0.000047562 35 1 0.000045146 -0.000153528 0.000005360 36 1 -0.000007429 -0.000004783 0.000030283 37 1 0.000009471 -0.000012242 0.000027537 38 1 -0.000039505 0.000011961 0.000017850 39 1 0.000026242 -0.000011801 -0.000048678 40 1 0.000036077 -0.000040277 0.000004630 41 1 -0.000040217 -0.000005909 0.000022371 42 1 0.000007846 -0.000001317 -0.000010770 43 1 -0.000002792 0.000000171 0.000000030 44 1 -0.000060901 -0.000018306 -0.000049261 45 1 -0.000115436 0.000084424 -0.000032277 46 1 0.000019832 0.000042407 0.000027934 47 1 0.000031832 0.000030990 -0.000004676 48 1 -0.000015825 -0.000018585 -0.000051979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952582 RMS 0.000181372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715509 RMS 0.000164038 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= -2.68D-07 DEPred=-2.93D-05 R= 9.14D-03 Trust test= 9.14D-03 RLast= 5.49D-02 DXMaxT set to 2.04D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00302 0.00605 0.00792 0.00817 Eigenvalues --- 0.01067 0.01115 0.01282 0.01495 0.01600 Eigenvalues --- 0.01645 0.01745 0.01811 0.01922 0.02000 Eigenvalues --- 0.02105 0.02127 0.02173 0.02177 0.02184 Eigenvalues --- 0.02212 0.02214 0.02221 0.02230 0.02239 Eigenvalues --- 0.02243 0.02251 0.02263 0.02269 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02391 0.02481 Eigenvalues --- 0.02523 0.02567 0.03273 0.04366 0.04455 Eigenvalues --- 0.04994 0.05364 0.05438 0.05533 0.05611 Eigenvalues --- 0.05883 0.06893 0.07967 0.09587 0.12729 Eigenvalues --- 0.15404 0.15875 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16039 0.16256 0.17041 Eigenvalues --- 0.18543 0.18985 0.20866 0.21811 0.21984 Eigenvalues --- 0.22371 0.22769 0.23093 0.23537 0.23613 Eigenvalues --- 0.23766 0.23869 0.24555 0.24925 0.24987 Eigenvalues --- 0.24999 0.24999 0.25000 0.25200 0.25326 Eigenvalues --- 0.26301 0.27478 0.28975 0.29533 0.29867 Eigenvalues --- 0.30650 0.32680 0.32812 0.34411 0.34575 Eigenvalues --- 0.34686 0.34711 0.34834 0.34935 0.35332 Eigenvalues --- 0.35461 0.35532 0.35550 0.35575 0.35616 Eigenvalues --- 0.35647 0.35833 0.35899 0.36051 0.36126 Eigenvalues --- 0.37827 0.40144 0.40225 0.42166 0.42790 Eigenvalues --- 0.43306 0.43557 0.44044 0.46063 0.46172 Eigenvalues --- 0.46953 0.47082 0.47186 0.47275 0.47430 Eigenvalues --- 0.48190 0.48496 0.48575 0.50507 0.52187 Eigenvalues --- 0.52467 0.53296 0.54071 0.55763 0.59727 Eigenvalues --- 0.63482 0.65007 1.29565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.27832692D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44440 0.60667 -0.00322 -0.00832 -0.05697 RFO-DIIS coefs: 0.01744 Iteration 1 RMS(Cart)= 0.01231783 RMS(Int)= 0.00002876 Iteration 2 RMS(Cart)= 0.00005188 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27817 -0.00002 0.00017 -0.00033 -0.00017 3.27800 R2 3.24729 -0.00000 -0.00025 0.00027 0.00003 3.24732 R3 2.56408 -0.00001 -0.00030 0.00035 0.00005 2.56412 R4 2.54451 -0.00006 0.00048 -0.00057 -0.00008 2.54442 R5 2.66000 -0.00030 0.00050 -0.00087 -0.00038 2.65962 R6 1.84692 0.00008 0.00026 -0.00022 0.00005 1.84697 R7 2.55569 0.00034 0.00012 0.00016 0.00028 2.55597 R8 2.53898 -0.00026 -0.00032 0.00009 -0.00022 2.53875 R9 2.73878 -0.00013 0.00070 -0.00093 -0.00024 2.73855 R10 2.48967 0.00007 -0.00003 0.00012 0.00009 2.48976 R11 2.56696 -0.00003 0.00020 -0.00027 -0.00008 2.56688 R12 2.49329 0.00047 0.00048 -0.00015 0.00032 2.49362 R13 2.45755 0.00026 0.00020 -0.00005 0.00015 2.45770 R14 2.61093 0.00017 0.00030 -0.00021 0.00008 2.61102 R15 2.18716 0.00003 0.00018 -0.00021 -0.00003 2.18713 R16 2.04278 0.00009 0.00005 0.00008 0.00012 2.04290 R17 2.04157 0.00003 -0.00010 0.00016 0.00007 2.04163 R18 2.93224 -0.00003 0.00047 -0.00063 -0.00016 2.93208 R19 2.05923 0.00005 -0.00017 0.00021 0.00004 2.05927 R20 2.05847 -0.00004 -0.00033 0.00035 0.00002 2.05849 R21 2.95295 0.00062 0.00142 -0.00099 0.00043 2.95338 R22 2.88225 0.00006 -0.00005 0.00017 0.00011 2.88237 R23 2.90110 -0.00001 -0.00000 -0.00003 -0.00004 2.90106 R24 2.84706 0.00062 0.00090 -0.00034 0.00056 2.84762 R25 2.06325 -0.00013 -0.00036 0.00035 -0.00000 2.06324 R26 2.06227 -0.00000 -0.00000 -0.00000 -0.00000 2.06226 R27 2.06342 -0.00004 -0.00014 0.00011 -0.00003 2.06339 R28 2.06199 0.00004 0.00007 -0.00002 0.00005 2.06204 R29 2.57689 -0.00017 -0.00017 0.00008 -0.00009 2.57680 R30 2.03952 0.00003 0.00005 -0.00003 0.00003 2.03954 R31 2.78465 -0.00003 0.00006 -0.00012 -0.00006 2.78459 R32 2.71001 -0.00009 -0.00034 0.00033 -0.00001 2.71000 R33 2.64372 0.00012 0.00032 -0.00028 0.00004 2.64376 R34 2.64214 0.00018 0.00043 -0.00036 0.00007 2.64221 R35 2.61480 -0.00014 -0.00008 -0.00003 -0.00011 2.61470 R36 2.04824 -0.00000 -0.00010 0.00013 0.00002 2.04826 R37 2.64195 0.00017 0.00032 -0.00024 0.00008 2.64203 R38 2.04772 0.00002 -0.00002 0.00005 0.00003 2.04775 R39 2.64062 0.00009 0.00023 -0.00019 0.00003 2.64065 R40 2.61649 -0.00014 -0.00012 0.00003 -0.00009 2.61640 R41 2.04791 0.00004 0.00003 0.00002 0.00005 2.04796 R42 2.04626 -0.00000 -0.00005 0.00006 0.00001 2.04627 R43 2.63153 0.00002 0.00010 -0.00010 0.00000 2.63153 R44 2.63186 -0.00004 -0.00002 -0.00000 -0.00003 2.63183 R45 2.61447 0.00010 -0.00005 0.00015 0.00010 2.61457 R46 2.04332 -0.00002 0.00004 -0.00008 -0.00004 2.04328 R47 2.61323 0.00003 0.00007 -0.00008 -0.00001 2.61323 R48 2.62503 -0.00001 -0.00012 0.00014 0.00002 2.62506 R49 2.04674 0.00001 0.00004 -0.00005 -0.00000 2.04674 R50 2.61204 -0.00005 0.00008 -0.00015 -0.00007 2.61197 R51 2.04718 0.00000 -0.00004 0.00006 0.00001 2.04719 A1 1.56182 0.00036 0.00047 0.00003 0.00050 1.56232 A2 1.86374 -0.00030 -0.00100 0.00001 -0.00100 1.86274 A3 1.91047 -0.00029 0.00002 -0.00064 -0.00062 1.90985 A4 2.11162 0.00044 -0.00016 0.00119 0.00104 2.11266 A5 2.26067 -0.00015 0.00011 -0.00049 -0.00038 2.26029 A6 1.79000 0.00064 0.00018 0.00111 0.00129 1.79129 A7 1.78675 0.00048 -0.00002 0.00107 0.00105 1.78780 A8 1.96028 0.00020 0.00023 0.00008 0.00031 1.96058 A9 2.00812 -0.00072 -0.00017 -0.00133 -0.00150 2.00663 A10 2.12381 0.00036 0.00007 0.00069 0.00076 2.12457 A11 2.15123 0.00035 0.00010 0.00064 0.00074 2.15197 A12 1.92943 -0.00010 -0.00001 -0.00021 -0.00022 1.92921 A13 2.14616 -0.00009 -0.00031 0.00014 -0.00017 2.14599 A14 2.20754 0.00019 0.00031 0.00009 0.00040 2.20794 A15 1.96819 -0.00028 -0.00026 -0.00027 -0.00054 1.96765 A16 1.89803 0.00006 0.00002 -0.00061 -0.00060 1.89743 A17 1.85539 0.00018 0.00021 0.00085 0.00106 1.85645 A18 1.92775 -0.00002 0.00026 -0.00089 -0.00063 1.92712 A19 1.91515 0.00015 0.00024 0.00054 0.00078 1.91592 A20 1.89685 -0.00007 -0.00048 0.00047 -0.00001 1.89684 A21 1.91419 0.00031 0.00046 0.00030 0.00077 1.91496 A22 1.92424 0.00003 0.00113 -0.00053 0.00060 1.92483 A23 1.87014 -0.00019 -0.00106 0.00081 -0.00025 1.86989 A24 1.91146 -0.00008 0.00051 -0.00051 -0.00000 1.91146 A25 1.91539 -0.00037 -0.00111 -0.00003 -0.00114 1.91425 A26 1.92806 0.00030 0.00002 -0.00000 0.00002 1.92809 A27 1.94842 -0.00029 -0.00008 -0.00008 -0.00016 1.94826 A28 1.93135 0.00065 0.00260 -0.00090 0.00170 1.93305 A29 1.88266 -0.00011 -0.00047 -0.00023 -0.00070 1.88196 A30 1.90756 -0.00015 0.00064 -0.00071 -0.00006 1.90749 A31 1.90206 0.00013 -0.00115 0.00073 -0.00042 1.90165 A32 1.89056 -0.00024 -0.00167 0.00127 -0.00041 1.89016 A33 1.92410 -0.00008 0.00036 -0.00066 -0.00030 1.92380 A34 1.92588 -0.00001 -0.00033 0.00037 0.00004 1.92592 A35 1.93345 0.00006 -0.00007 0.00026 0.00019 1.93363 A36 1.89584 0.00004 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2.08958 A55 2.09937 -0.00001 -0.00029 0.00028 -0.00001 2.09936 A56 2.09417 0.00006 0.00058 -0.00055 0.00004 2.09420 A57 2.09341 -0.00013 -0.00029 0.00016 -0.00013 2.09327 A58 2.09448 0.00004 -0.00033 0.00042 0.00009 2.09457 A59 2.09529 0.00010 0.00062 -0.00058 0.00005 2.09534 A60 2.08979 -0.00005 -0.00047 0.00048 0.00000 2.08979 A61 2.09390 0.00006 0.00058 -0.00056 0.00002 2.09392 A62 2.09950 -0.00001 -0.00011 0.00008 -0.00003 2.09947 A63 2.10745 -0.00004 0.00007 -0.00014 -0.00007 2.10737 A64 2.08365 0.00007 0.00030 -0.00017 0.00013 2.08378 A65 2.09207 -0.00003 -0.00037 0.00031 -0.00006 2.09201 A66 2.10577 0.00009 -0.00002 0.00028 0.00026 2.10603 A67 2.13531 -0.00007 0.00019 -0.00045 -0.00026 2.13505 A68 2.04201 -0.00002 -0.00018 0.00016 -0.00001 2.04200 A69 2.09164 0.00000 0.00007 -0.00009 -0.00002 2.09163 A70 2.09097 -0.00004 0.00015 -0.00029 -0.00013 2.09083 A71 2.10058 0.00004 -0.00023 0.00038 0.00015 2.10073 A72 2.06786 0.00003 -0.00016 0.00021 0.00005 2.06791 A73 2.07457 0.00001 0.00014 -0.00017 -0.00003 2.07454 A74 2.14075 -0.00004 0.00002 -0.00004 -0.00002 2.14073 A75 2.06120 0.00002 -0.00003 0.00004 0.00001 2.06122 A76 2.09987 -0.00002 0.00019 -0.00023 -0.00003 2.09984 A77 2.12211 -0.00000 -0.00016 0.00018 0.00002 2.12213 A78 2.07943 -0.00001 -0.00003 0.00000 -0.00002 2.07941 A79 2.12237 0.00001 -0.00017 0.00022 0.00004 2.12241 A80 2.08139 0.00000 0.00020 -0.00022 -0.00002 2.08137 A81 2.07814 -0.00009 -0.00006 -0.00011 -0.00017 2.07797 A82 2.05371 0.00003 -0.00009 0.00020 0.00011 2.05382 A83 2.15133 0.00006 0.00014 -0.00008 0.00006 2.15139 A84 3.13634 0.00045 0.00441 0.00427 0.00868 3.14502 A85 3.14212 -0.00002 -0.00087 0.00191 0.00104 3.14316 D1 -0.00166 0.00011 0.00084 0.00283 0.00367 0.00201 D2 3.11196 0.00005 -0.00184 0.00287 0.00103 3.11299 D3 0.00849 -0.00009 -0.00028 -0.00300 -0.00328 0.00521 D4 -3.11425 -0.00003 -0.00040 -0.00087 -0.00128 -3.11553 D5 1.26711 0.00021 0.00204 -0.00032 0.00172 1.26883 D6 -0.83901 0.00009 0.00039 0.00046 0.00085 -0.83816 D7 -2.93799 -0.00018 0.00036 0.00028 0.00063 -2.93736 D8 0.00205 -0.00003 -0.00016 -0.00050 -0.00066 0.00139 D9 3.11533 -0.00001 -0.00123 0.00163 0.00040 3.11573 D10 -0.00247 0.00001 -0.00017 0.00065 0.00049 -0.00198 D11 -3.13330 -0.00002 0.00106 -0.00157 -0.00051 -3.13381 D12 -3.11260 -0.00001 0.00103 -0.00174 -0.00071 -3.11331 D13 0.03976 -0.00005 0.00226 -0.00397 -0.00171 0.03805 D14 -1.56312 -0.00012 -0.00080 -0.00017 -0.00097 -1.56409 D15 2.57567 0.00006 -0.00097 0.00159 0.00062 2.57629 D16 0.53617 0.00002 -0.00052 0.00089 0.00037 0.53654 D17 1.54386 -0.00010 -0.00211 0.00243 0.00032 1.54418 D18 -0.60054 0.00007 -0.00228 0.00419 0.00192 -0.59862 D19 -2.64003 0.00004 -0.00183 0.00350 0.00166 -2.63837 D20 -0.00104 0.00004 0.00045 0.00020 0.00064 -0.00039 D21 3.13421 -0.00001 -0.00016 0.00011 -0.00005 3.13416 D22 -0.00037 -0.00003 -0.00054 0.00017 -0.00037 -0.00074 D23 -3.13551 0.00002 0.00007 0.00026 0.00034 -3.13518 D24 0.00169 0.00001 0.00041 -0.00049 -0.00008 0.00161 D25 3.13205 0.00004 -0.00088 0.00183 0.00095 3.13301 D26 -0.00565 -0.00010 -0.00116 -0.00184 -0.00300 -0.00865 D27 -3.11896 -0.00002 0.00160 -0.00192 -0.00032 -3.11928 D28 0.01256 0.00002 0.00095 -0.00056 0.00038 0.01294 D29 -3.14110 0.00003 0.00057 0.00048 0.00105 -3.14005 D30 0.91658 -0.00001 0.00269 0.00551 0.00820 0.92478 D31 3.03042 0.00017 0.00470 0.00472 0.00942 3.03984 D32 -1.13342 0.00026 0.00435 0.00437 0.00872 -1.12470 D33 3.04429 -0.00015 0.00271 0.00389 0.00660 3.05088 D34 -1.12505 0.00003 0.00473 0.00309 0.00782 -1.11724 D35 0.99428 0.00012 0.00438 0.00274 0.00712 1.00141 D36 -1.14806 -0.00015 0.00243 0.00425 0.00669 -1.14137 D37 0.96579 0.00003 0.00445 0.00346 0.00791 0.97370 D38 3.08513 0.00011 0.00410 0.00311 0.00721 3.09234 D39 -1.06101 0.00015 0.00305 0.00117 0.00422 -1.05679 D40 1.06774 0.00021 0.00564 -0.00042 0.00523 1.07297 D41 3.13296 0.00023 0.00481 0.00047 0.00528 3.13824 D42 3.11441 -0.00020 0.00143 0.00147 0.00290 3.11731 D43 -1.04002 -0.00014 0.00403 -0.00013 0.00390 -1.03612 D44 1.02520 -0.00012 0.00320 0.00076 0.00395 1.02916 D45 1.00273 0.00012 0.00246 0.00184 0.00430 1.00703 D46 3.13148 0.00019 0.00506 0.00025 0.00531 3.13679 D47 -1.08648 0.00020 0.00423 0.00113 0.00536 -1.08112 D48 -0.01721 0.00013 0.00814 -0.00141 0.00673 -0.01048 D49 3.13987 0.00019 0.00865 -0.00110 0.00755 -3.13577 D50 2.06010 0.00018 0.00747 -0.00059 0.00688 2.06697 D51 -1.06601 0.00025 0.00798 -0.00029 0.00769 -1.05832 D52 -2.11375 0.00004 0.00740 -0.00126 0.00614 -2.10760 D53 1.04333 0.00010 0.00791 -0.00095 0.00696 1.05029 D54 1.00276 0.00025 0.00302 -0.00263 0.00039 1.00315 D55 3.09688 0.00024 0.00304 -0.00276 0.00028 3.09717 D56 -1.09596 0.00025 0.00250 -0.00199 0.00051 -1.09544 D57 -1.13965 -0.00028 -0.00067 -0.00094 -0.00161 -1.14126 D58 0.95448 -0.00029 -0.00065 -0.00107 -0.00172 0.95276 D59 3.04483 -0.00028 -0.00119 -0.00030 -0.00149 3.04333 D60 3.08048 0.00002 0.00165 -0.00249 -0.00084 3.07964 D61 -1.10857 0.00001 0.00167 -0.00262 -0.00095 -1.10953 D62 0.98177 0.00002 0.00112 -0.00185 -0.00072 0.98105 D63 2.39668 0.00004 0.00176 -0.00455 -0.00279 2.39389 D64 -0.77569 -0.00004 -0.00123 -0.00448 -0.00571 -0.78140 D65 -1.73395 0.00001 0.00383 -0.00573 -0.00190 -1.73585 D66 1.37686 -0.00007 0.00084 -0.00566 -0.00482 1.37204 D67 0.33628 -0.00006 0.00185 -0.00452 -0.00267 0.33360 D68 -2.83609 -0.00014 -0.00114 -0.00445 -0.00560 -2.84169 D69 -0.01354 0.00006 -0.00030 0.00267 0.00238 -0.01117 D70 3.14109 0.00006 0.00011 0.00155 0.00166 -3.14043 D71 3.10733 -0.00001 -0.00016 0.00033 0.00017 3.10750 D72 -0.02122 -0.00001 0.00025 -0.00079 -0.00054 -0.02176 D73 2.84196 -0.00001 -0.00011 -0.00043 -0.00054 2.84142 D74 -0.30126 -0.00001 -0.00012 -0.00043 -0.00055 -0.30181 D75 -0.31333 -0.00000 -0.00053 0.00075 0.00022 -0.31311 D76 2.82664 -0.00000 -0.00055 0.00075 0.00020 2.82684 D77 3.12976 -0.00000 0.00015 -0.00018 -0.00002 3.12973 D78 -0.02956 0.00000 0.00050 -0.00057 -0.00006 -0.02962 D79 -0.01023 0.00000 0.00017 -0.00017 -0.00001 -0.01023 D80 3.11364 0.00000 0.00052 -0.00056 -0.00004 3.11360 D81 -3.13289 -0.00000 -0.00017 0.00017 -0.00001 -3.13290 D82 0.00088 -0.00001 -0.00052 0.00042 -0.00011 0.00077 D83 0.00711 -0.00000 -0.00019 0.00016 -0.00002 0.00709 D84 3.14088 -0.00001 -0.00054 0.00041 -0.00012 3.14075 D85 0.00653 0.00000 0.00000 0.00002 0.00002 0.00655 D86 3.13896 0.00000 0.00013 -0.00010 0.00003 3.13899 D87 -3.11755 -0.00000 -0.00035 0.00041 0.00006 -3.11749 D88 0.01489 0.00000 -0.00023 0.00029 0.00007 0.01496 D89 3.13826 0.00001 -0.00007 0.00015 0.00007 3.13834 D90 0.00039 -0.00000 -0.00016 0.00015 -0.00001 0.00038 D91 0.00580 0.00000 -0.00019 0.00026 0.00006 0.00586 D92 -3.13207 -0.00000 -0.00028 0.00026 -0.00002 -3.13209 D93 -3.14133 -0.00001 0.00005 -0.00016 -0.00010 -3.14143 D94 0.00350 -0.00000 0.00029 -0.00031 -0.00002 0.00348 D95 -0.00345 -0.00000 0.00014 -0.00016 -0.00002 -0.00348 D96 3.14137 0.00001 0.00037 -0.00031 0.00006 3.14143 D97 -0.00036 0.00000 0.00004 0.00000 0.00004 -0.00032 D98 -3.13408 0.00001 0.00039 -0.00025 0.00014 -3.13395 D99 3.13799 -0.00000 -0.00019 0.00015 -0.00005 3.13795 D100 0.00427 0.00000 0.00015 -0.00010 0.00005 0.00432 D101 -3.12615 0.00000 0.00019 -0.00021 -0.00002 -3.12618 D102 0.01508 0.00004 0.00108 -0.00079 0.00029 0.01537 D103 0.00075 -0.00006 -0.00029 -0.00050 -0.00080 -0.00004 D104 -3.14120 -0.00003 0.00060 -0.00109 -0.00049 3.14150 D105 -0.01288 0.00008 0.00128 -0.00107 0.00021 -0.01267 D106 3.12643 -0.00002 -0.00045 0.00038 -0.00008 3.12636 D107 -3.13952 0.00014 0.00177 -0.00077 0.00100 -3.13852 D108 -0.00021 0.00005 0.00004 0.00067 0.00071 0.00050 D109 3.14071 0.00002 0.00008 0.00016 0.00024 3.14095 D110 -0.00085 0.00004 0.00026 0.00018 0.00044 -0.00041 D111 -0.00053 -0.00001 -0.00081 0.00074 -0.00007 -0.00060 D112 3.14110 -0.00000 -0.00063 0.00076 0.00013 3.14123 D113 -3.14121 0.00002 0.00022 0.00005 0.00027 -3.14095 D114 0.00039 -0.00000 0.00002 0.00007 0.00010 0.00048 D115 0.00034 0.00001 0.00004 0.00003 0.00006 0.00041 D116 -3.14124 -0.00001 -0.00016 0.00005 -0.00011 -3.14135 D117 0.00022 -0.00003 -0.00029 0.00011 -0.00018 0.00004 D118 -3.14078 -0.00004 -0.00059 0.00033 -0.00026 -3.14104 D119 -3.14138 -0.00000 -0.00009 0.00009 -0.00000 -3.14138 D120 0.00080 -0.00002 -0.00039 0.00030 -0.00009 0.00071 D121 3.13906 -0.00010 -0.00145 0.00094 -0.00051 3.13855 D122 -0.00029 -0.00000 0.00026 -0.00048 -0.00022 -0.00051 D123 -0.00311 -0.00008 -0.00116 0.00073 -0.00042 -0.00353 D124 3.14073 0.00001 0.00055 -0.00069 -0.00014 3.14059 Item Value Threshold Converged? Maximum Force 0.000716 0.000002 NO RMS Force 0.000164 0.000001 NO Maximum Displacement 0.062293 0.000006 NO RMS Displacement 0.012321 0.000004 NO Predicted change in Energy=-1.640216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980905 7.916581 6.669651 2 9 0 -1.990276 10.820032 2.822332 3 9 0 2.366495 9.377886 -0.055015 4 8 0 1.083022 8.417860 4.469080 5 7 0 1.127013 11.194680 5.091502 6 7 0 2.140123 10.916174 5.943244 7 7 0 2.710795 12.611308 4.567444 8 7 0 -0.492426 7.383094 6.489590 9 7 0 3.774879 4.263934 11.989673 10 6 0 3.061678 11.789037 5.590097 11 6 0 1.488459 12.204196 4.282125 12 6 0 -0.102202 10.427512 5.115900 13 6 0 -0.056397 9.191465 4.179141 14 6 0 -1.352832 8.340595 4.373579 15 6 0 -1.373707 7.120331 3.442304 16 6 0 -1.479124 7.878660 5.802354 17 6 0 -2.195591 7.221140 8.030742 18 6 0 -0.875072 7.010491 7.763881 19 6 0 2.988319 4.731168 11.280774 20 6 0 0.121313 6.430273 8.681429 21 6 0 -0.115053 6.371305 10.059075 22 6 0 0.818469 5.812611 10.913975 23 6 0 2.015870 5.307574 10.398361 24 6 0 2.267196 5.368113 9.025108 25 6 0 1.324465 5.925986 8.178361 26 6 0 0.068474 9.649809 2.729722 27 6 0 1.177622 9.295607 1.965836 28 6 0 1.282193 9.736011 0.658403 29 6 0 0.319748 10.527139 0.058303 30 6 0 -0.791944 10.887851 0.809092 31 6 0 -0.893942 10.447115 2.115159 32 1 0 4.018451 11.839622 6.090809 33 1 0 0.837967 12.608172 3.519960 34 1 0 0.911966 7.974176 5.322981 35 1 0 -2.208721 8.977853 4.142424 36 1 0 -2.746222 6.992112 8.930296 37 1 0 -1.029562 6.779839 10.473315 38 1 0 0.628474 5.773121 11.980082 39 1 0 3.195863 4.976374 8.626869 40 1 0 1.514024 5.967512 7.113053 41 1 0 1.952564 8.677738 2.398065 42 1 0 0.440175 10.850366 -0.968390 43 1 0 -1.580237 11.505309 0.395640 44 1 0 -0.928620 11.082436 4.840948 45 1 0 -0.241591 10.103811 6.146616 46 1 0 -0.491914 6.500420 3.612877 47 1 0 -2.265018 6.517180 3.626741 48 1 0 -1.383622 7.431429 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920695 0.000000 3 F 8.715000 5.416675 0.000000 4 O 4.648580 4.234073 4.799624 0.000000 5 N 5.487392 3.873885 5.596757 2.846063 0.000000 6 N 5.979143 5.177792 6.196506 3.087426 1.352561 7 N 7.671714 5.324862 5.651609 4.499370 2.188570 8 N 2.551383 5.244509 7.415151 2.763193 4.370974 9 N 9.342648 12.659367 13.160948 9.003361 10.130706 10 C 7.257697 5.841382 6.177720 4.066522 2.084415 11 C 6.637706 4.018520 5.250691 3.812568 1.343450 12 C 4.123815 2.996556 5.825336 2.421123 1.449176 13 C 4.047310 2.869329 4.881929 1.407411 2.499146 14 C 2.846463 2.993378 5.875526 2.438950 3.848486 15 C 3.692272 3.801620 5.596150 2.961987 5.057052 16 C 1.734643 4.218231 7.165558 2.938188 4.277061 17 C 1.718407 6.334170 9.531193 4.986669 5.955488 18 C 2.540249 6.338390 8.789052 4.082956 5.353260 19 C 8.187853 11.550147 12.266978 7.976278 9.140488 20 C 3.984986 7.619568 9.489716 4.755972 6.049676 21 C 4.699913 8.699315 10.839392 6.072216 7.034519 22 C 6.072578 9.921592 11.637280 6.956578 7.934926 23 C 6.758547 10.189829 11.223343 6.760211 7.975640 24 C 6.291695 9.291066 9.926568 5.608976 7.121948 25 C 4.977437 7.976606 8.988321 4.475097 6.109568 26 C 5.275020 2.369906 3.620718 2.360588 3.014157 27 C 6.428136 3.618431 2.346066 2.654359 3.657708 28 C 7.590747 4.070227 1.346451 4.037135 4.669493 29 C 7.837043 3.614119 2.350063 4.948394 5.141049 30 C 6.925761 2.343873 3.605886 4.797069 4.702721 31 C 5.612702 1.356876 4.059969 3.683369 3.674471 32 H 8.044643 6.915729 6.823507 4.791159 3.126496 33 H 6.820218 3.418054 5.054857 4.303440 2.133367 34 H 4.119621 4.772332 5.745336 0.977375 3.235965 35 H 2.847708 2.276837 6.221826 3.354976 4.116090 36 H 2.453616 7.247871 10.609787 6.049653 6.884755 37 H 4.423548 8.705382 11.363484 6.572439 7.287355 38 H 6.769247 10.779311 12.683004 7.975989 8.780340 39 H 7.115334 9.733295 9.769149 5.796131 7.446226 40 H 4.919335 7.364602 7.983643 3.630504 5.617804 41 H 6.570002 4.507263 2.584404 2.261138 3.777715 42 H 8.868515 4.503065 2.590977 5.991362 6.108404 43 H 7.362340 2.554716 4.506186 5.763524 5.429256 44 H 4.192692 2.295818 6.142778 3.359309 2.073886 45 H 3.544204 3.823837 6.766779 2.722344 2.043609 46 H 4.188610 4.639946 5.468431 2.624897 5.181056 47 H 3.424926 4.386011 6.571900 3.941001 5.960738 48 H 4.587689 3.468722 4.884851 3.369444 5.265797 6 7 8 9 10 6 N 0.000000 7 N 2.256540 0.000000 8 N 4.439760 6.425690 0.000000 9 N 9.136960 11.220536 7.628235 0.000000 10 C 1.317523 1.358333 5.731761 9.904060 0.000000 11 C 2.200677 1.319565 5.660373 11.299636 2.087622 12 C 2.439531 3.603155 3.362705 10.013502 3.476888 13 C 3.303239 4.416272 2.966227 9.998183 4.296577 14 C 4.614996 5.898274 2.476814 10.045769 5.732327 15 C 5.745444 6.935411 3.183025 10.379040 6.788407 16 C 4.727081 6.440372 1.300559 8.885591 5.996248 17 C 6.067070 8.069757 2.302640 7.750143 7.379790 18 C 5.259323 7.378673 1.381691 6.857328 6.561847 19 C 8.213584 10.355792 6.488740 1.157378 9.066570 20 C 5.629970 7.863555 2.467530 5.383870 6.849703 21 C 6.533125 8.779583 3.729257 4.826986 7.708126 22 C 7.245777 9.491135 4.874428 3.506550 8.312240 23 C 7.163791 9.371609 5.087026 2.591442 8.137719 24 C 6.347835 8.516538 4.254940 3.504422 7.325214 25 C 5.528384 7.723611 2.876840 4.826287 6.640210 26 C 4.027672 4.373735 4.425970 11.335422 4.660184 27 C 4.401411 4.484736 5.187592 11.512636 4.785617 28 C 5.482552 5.058541 6.533623 12.827892 5.630550 29 C 6.172329 5.513004 7.204588 13.911264 6.301691 30 C 5.912474 5.418920 6.681399 13.774526 6.206493 31 C 4.907118 4.867398 5.355846 12.551321 5.433496 32 H 2.098248 2.150838 6.353556 9.604529 1.081057 33 H 3.229671 2.145860 6.155492 12.246951 3.146640 34 H 3.247838 5.030866 1.919029 8.149047 4.387001 35 H 5.090431 6.130602 3.316340 10.936353 6.146188 36 H 6.942414 8.965985 3.345072 7.702436 8.240092 37 H 6.904905 9.103605 4.064788 5.631321 8.104081 38 H 8.073382 10.297770 5.830432 3.489642 9.107339 39 H 6.602852 8.660626 4.895278 3.485869 7.460051 40 H 5.123447 7.214736 2.533460 5.638712 6.213275 41 H 4.196912 4.555666 4.939095 10.714544 4.593407 42 H 7.117924 6.237154 8.277269 14.913509 7.125106 43 H 6.705525 6.086061 7.437218 14.681157 6.972106 44 H 3.264948 3.956968 4.073502 10.941625 4.121042 45 H 2.524650 4.183050 2.753698 9.185724 3.749838 46 H 5.644211 6.965020 3.009085 9.663235 6.671349 47 H 6.642485 7.923512 3.476750 10.559172 7.747318 48 H 6.094255 6.950438 4.189310 11.343412 6.996341 11 12 13 14 15 11 C 0.000000 12 C 2.526260 0.000000 13 C 3.387290 1.551589 0.000000 14 C 4.796739 2.543686 1.562859 0.000000 15 C 5.894317 3.918558 2.562778 1.535173 0.000000 16 C 5.461493 2.977210 2.526347 1.506894 2.481131 17 C 7.242596 4.812422 4.826299 3.916409 4.662555 18 C 6.684570 4.391488 4.275189 3.673088 4.351635 19 C 10.347792 8.944569 8.921756 8.920924 9.283155 20 C 7.386552 5.361052 5.284540 4.937611 5.491785 21 C 8.364629 6.394370 6.521532 6.142888 6.776940 22 C 9.234861 7.467437 7.585515 7.340438 7.895672 23 C 9.233087 7.655351 7.619554 7.539587 7.947456 24 C 8.356694 6.818612 6.595491 6.601286 6.891599 25 C 7.390769 5.628302 5.344520 5.241624 5.580038 26 C 3.309261 2.515512 1.525283 2.537010 2.997652 27 C 3.731180 3.583582 2.536211 3.621115 3.663477 28 C 4.389287 4.718475 3.805778 4.763725 4.652493 29 C 4.692449 5.076145 4.348197 5.118604 5.091718 30 C 4.358322 4.385916 3.843955 4.416863 4.633191 31 C 3.668639 3.103496 2.556982 3.122254 3.613721 32 H 3.131311 4.463662 5.222221 6.636471 7.639480 33 H 1.080386 2.861157 3.592811 4.872420 5.917257 34 H 4.394177 2.662758 1.930774 2.482929 3.080632 35 H 4.908966 2.736163 2.163209 1.091822 2.153556 36 H 8.167241 5.774290 5.886067 4.952131 5.658471 37 H 8.607840 6.547321 6.810258 6.304541 7.047658 38 H 10.067613 8.325517 8.544519 8.269001 8.872280 39 H 8.604268 7.274548 6.937325 7.078071 7.235830 40 H 6.849163 5.147078 4.633351 4.621159 4.810653 41 H 4.025044 3.830196 2.733509 3.865484 3.818380 42 H 5.522650 6.123036 5.430986 6.168506 6.054548 43 H 5.001011 5.062320 4.689439 5.088332 5.343486 44 H 2.722664 1.089720 2.185070 2.813553 4.225232 45 H 3.298638 1.089305 2.176610 2.736320 4.182839 46 H 6.074770 4.222915 2.784251 2.169354 1.091303 47 H 6.845456 4.710209 3.512115 2.171334 1.091899 48 H 5.880808 4.244282 2.834999 2.176362 1.091183 16 17 18 19 20 16 C 0.000000 17 C 2.431331 0.000000 18 C 2.228494 1.363582 0.000000 19 C 7.738077 6.605724 5.699969 0.000000 20 C 3.598375 2.533162 1.473544 4.226497 0.000000 21 C 4.717255 3.027374 2.500821 3.716653 1.399019 22 C 5.972953 4.402447 3.771749 2.452002 2.419048 23 C 6.320503 5.196515 4.265907 1.434068 2.792429 24 C 5.542915 4.933451 3.763237 2.452294 2.418907 25 C 4.161546 3.753666 2.487149 3.717656 1.398198 26 C 3.869508 6.255017 5.761861 10.287809 6.766907 27 C 4.876977 7.243277 6.561450 10.529994 7.377338 28 C 6.126570 8.530588 7.910125 11.865668 8.754684 29 C 6.576055 8.989791 8.553966 12.909624 9.548926 30 C 5.870274 8.219929 7.963035 12.722078 9.092730 31 C 4.531534 6.862604 6.612019 11.478349 7.764127 32 H 6.782017 7.981731 7.075751 8.861547 7.152626 33 H 5.739906 7.653087 7.230450 11.265053 8.082128 34 H 2.440540 4.189981 3.174931 7.093916 3.779940 35 H 2.120354 4.266758 4.331752 9.797938 5.702787 36 H 3.489345 1.079280 2.205008 6.597089 2.932636 37 H 4.819481 2.742359 2.723619 4.581747 2.158139 38 H 6.858542 5.066497 4.644145 2.672745 3.401495 39 H 6.185197 5.870445 4.631944 2.673277 3.401420 40 H 3.785414 4.021813 2.686850 4.590423 2.147928 41 H 4.899407 7.145342 6.290248 9.775005 6.919917 42 H 7.639222 10.054995 9.629490 13.927657 10.618753 43 H 6.511171 8.776533 8.659770 13.610540 9.864358 44 H 3.389917 5.166199 5.012698 9.856590 6.123257 45 H 2.569300 3.959525 3.547601 8.102913 4.477931 46 H 2.769104 4.789518 4.199740 8.604587 5.105996 47 H 2.684128 4.460449 4.392178 9.453655 5.590349 48 H 3.436463 5.696377 5.407871 10.263352 6.539728 21 22 23 24 25 21 C 0.000000 22 C 1.383638 0.000000 23 C 2.405716 1.398103 0.000000 24 C 2.783988 2.421613 1.397374 0.000000 25 C 2.409898 2.784326 2.406008 1.384537 0.000000 26 C 8.031295 9.070203 9.025264 7.924594 6.718039 27 C 8.701900 9.608821 9.365604 8.151423 7.069043 28 C 10.081973 10.990217 10.724557 9.489495 8.430175 29 C 10.838609 11.845721 11.706301 10.526713 9.386981 30 C 10.315986 11.421916 11.444536 10.359960 9.132657 31 C 8.962405 10.091092 10.173167 9.139827 7.881901 32 H 7.920574 8.356296 8.076694 7.318294 6.825433 33 H 9.086627 10.042484 10.099435 9.206943 8.160208 34 H 5.104366 5.995025 5.838567 4.725882 3.538140 35 H 6.795903 8.064523 8.393740 7.543517 6.171392 36 H 2.929607 4.246555 5.260267 5.270742 4.274638 37 H 1.083892 2.131883 3.383466 3.867672 3.396663 38 H 2.144976 1.083624 2.154864 3.403133 3.867926 39 H 3.867714 3.403256 2.154126 1.083733 2.145939 40 H 3.390573 3.867143 3.388306 2.140677 1.082838 41 H 8.263519 9.056260 8.681403 7.414196 6.432610 42 H 11.915337 12.911726 12.743955 11.543964 10.425668 43 H 11.040233 12.198195 12.304403 11.266571 10.006842 44 H 7.077111 8.228307 8.538378 7.770066 6.542453 45 H 5.408785 6.501218 6.795393 6.083302 4.902525 46 H 6.458496 7.449578 7.331757 6.179567 4.947005 47 H 6.783697 7.944059 8.102098 7.141686 5.826761 48 H 7.838934 8.945274 8.949738 7.843773 6.559766 26 27 28 29 30 26 C 0.000000 27 C 1.392548 0.000000 28 C 2.402271 1.383573 0.000000 29 C 2.822999 2.427201 1.382860 0.000000 30 C 2.441698 2.784330 2.377285 1.389120 0.000000 31 C 1.392705 2.374794 2.713552 2.389582 1.382195 32 H 5.629787 5.617626 6.436095 7.196814 7.207101 33 H 3.157294 3.674745 4.078621 4.072138 3.600683 34 H 3.200659 3.617620 4.999942 5.880916 5.636311 35 H 2.762765 4.038047 4.989959 5.047127 4.094687 36 H 7.309787 8.319035 9.601110 10.030396 9.216829 37 H 8.331005 9.142097 10.507886 11.150577 10.503782 38 H 10.045470 10.629891 12.013004 12.838411 12.368067 39 H 8.148491 8.191363 9.476958 10.606760 10.581390 40 H 5.904449 6.138666 7.477823 8.484456 8.322689 41 H 2.145860 1.081258 2.143773 3.400126 3.865457 42 H 3.905833 3.401586 2.144116 1.083087 2.163091 43 H 3.407207 3.867051 3.375346 2.163459 1.083329 44 H 2.739323 3.986888 4.918763 4.973979 4.038862 45 H 3.460841 4.488461 5.707685 6.128773 5.422801 46 H 3.318531 3.648721 4.727095 5.432151 5.215437 47 H 4.007891 4.725466 5.635123 5.957729 5.404800 48 H 2.672238 3.196961 3.929185 4.236962 3.849241 31 32 33 34 35 31 C 0.000000 32 H 6.471203 0.000000 33 H 3.105341 4.161179 0.000000 34 H 4.434732 5.018115 4.972954 0.000000 35 H 2.827929 7.124857 4.780062 3.484217 0.000000 36 H 7.862193 8.793284 8.582440 5.230632 5.211121 37 H 9.128312 8.383925 9.263168 5.632221 6.804547 38 H 11.021827 9.109222 10.878211 7.017265 8.930222 39 H 9.437049 7.362909 9.480745 5.011855 8.082797 40 H 7.130504 6.465200 7.580616 2.755637 5.634325 41 H 3.363529 5.282211 4.236659 3.183234 4.522074 42 H 3.383896 7.975899 4.836672 6.933715 6.053378 43 H 2.132491 7.993248 4.101877 6.554285 4.563049 44 H 2.799064 5.158390 2.682109 3.644364 2.560442 45 H 4.098300 4.600447 3.786369 2.558205 3.025585 46 H 4.240423 7.415566 6.251548 2.658438 3.060314 47 H 4.428218 8.595464 6.836673 3.885009 2.514758 48 H 3.068106 7.890678 5.744248 3.758836 2.473989 36 37 38 39 40 36 H 0.000000 37 H 2.317950 0.000000 38 H 4.709109 2.456198 0.000000 39 H 6.282010 4.951370 4.297712 0.000000 40 H 4.743614 4.291976 4.950753 2.470340 0.000000 41 H 8.221312 8.815030 10.099755 7.351455 5.456075 42 H 11.091584 12.232822 13.909594 11.583031 9.502902 43 H 9.724649 11.144184 13.112424 11.540851 9.239333 44 H 6.062771 7.088448 9.032198 8.284235 6.106670 45 H 4.868749 5.512714 7.317187 6.652696 4.596211 46 H 5.796431 6.887144 8.473155 6.408006 4.069277 47 H 5.346476 6.962105 8.871540 7.562843 5.170848 48 H 6.688853 8.110832 9.931990 8.112770 5.725880 41 42 43 44 45 41 H 0.000000 42 H 4.282599 0.000000 43 H 4.948287 2.524202 0.000000 44 H 4.477886 5.972927 4.512669 0.000000 45 H 4.571612 7.186477 6.068763 1.770447 0.000000 46 H 3.491698 6.385830 6.048468 4.763795 4.412134 47 H 4.895473 6.870939 5.982505 4.909360 4.827830 48 H 3.561380 5.132012 4.542952 4.417286 4.744425 46 47 48 46 H 0.000000 47 H 1.773237 0.000000 48 H 1.772457 1.768139 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298911 0.0725159 0.0654835 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6586841576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.008329 0.001796 -0.001756 Rot= 1.000000 -0.000035 -0.000075 0.000196 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2955 903. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1637 132. Error on total polarization charges = 0.01096 SCF Done: E(RCAM-B3LYP) = -1794.77841491 A.U. after 9 cycles NFock= 9 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 0.000102256 0.000120925 0.000109407 2 9 -0.000007604 0.000038178 -0.000004999 3 9 -0.000038469 0.000016044 0.000028517 4 8 -0.000018853 0.000021638 -0.000000509 5 7 0.000007149 -0.000154319 -0.000029600 6 7 -0.000003682 0.000072079 -0.000108241 7 7 -0.000041608 -0.000040408 0.000032902 8 7 0.000139051 0.000001708 0.000020103 9 7 -0.000015011 0.000040595 0.000162591 10 6 0.000157888 0.000008114 0.000079029 11 6 -0.000033661 0.000113136 -0.000024554 12 6 -0.000036593 0.000162409 0.000065021 13 6 0.000137027 -0.000099626 0.000097408 14 6 -0.000080813 -0.000053758 0.000001783 15 6 0.000009197 0.000000792 -0.000028306 16 6 -0.000183252 -0.000083779 -0.000038090 17 6 -0.000049219 -0.000127850 0.000023019 18 6 -0.000053862 0.000122403 -0.000027005 19 6 0.000037423 -0.000087365 -0.000353543 20 6 -0.000053446 0.000027859 0.000011403 21 6 -0.000033592 -0.000000362 0.000131053 22 6 -0.000122661 0.000059596 0.000031920 23 6 -0.000025441 0.000045845 0.000130037 24 6 0.000061031 -0.000011043 -0.000088786 25 6 0.000125744 -0.000058170 -0.000026995 26 6 0.000047830 0.000047719 0.000008137 27 6 -0.000020558 0.000007968 0.000012190 28 6 0.000092075 -0.000041355 -0.000096678 29 6 -0.000059223 0.000035668 0.000061641 30 6 -0.000014763 0.000014516 -0.000003250 31 6 0.000017198 -0.000049155 -0.000091661 32 1 0.000009758 -0.000005580 0.000012421 33 1 -0.000003671 -0.000036969 0.000006913 34 1 -0.000043811 0.000012229 -0.000062552 35 1 0.000018512 -0.000086200 0.000012104 36 1 -0.000016864 -0.000022143 0.000003945 37 1 0.000010608 -0.000013990 0.000012354 38 1 -0.000034125 0.000012369 0.000007401 39 1 0.000015908 -0.000005700 -0.000033889 40 1 0.000020511 -0.000012717 0.000006307 41 1 -0.000009960 -0.000005953 0.000007788 42 1 0.000004566 -0.000000131 -0.000010030 43 1 0.000005365 0.000000255 -0.000002386 44 1 0.000004876 -0.000056315 0.000027452 45 1 -0.000048181 0.000027142 -0.000038321 46 1 -0.000001005 0.000006898 0.000008194 47 1 0.000029221 0.000032426 -0.000005520 48 1 -0.000003263 0.000004380 -0.000036124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353543 RMS 0.000067018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316695 RMS 0.000043776 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= -1.52D-05 DEPred=-1.64D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 3.4230D-01 1.0860D-01 Trust test= 9.25D-01 RLast= 3.62D-02 DXMaxT set to 2.04D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00302 0.00504 0.00738 0.00812 Eigenvalues --- 0.01081 0.01116 0.01282 0.01489 0.01596 Eigenvalues --- 0.01657 0.01793 0.01811 0.01993 0.02070 Eigenvalues --- 0.02126 0.02136 0.02177 0.02183 0.02210 Eigenvalues --- 0.02213 0.02214 0.02228 0.02238 0.02242 Eigenvalues --- 0.02245 0.02261 0.02263 0.02274 0.02283 Eigenvalues --- 0.02297 0.02302 0.02387 0.02458 0.02501 Eigenvalues --- 0.02559 0.02873 0.03525 0.04431 0.04739 Eigenvalues --- 0.05105 0.05399 0.05488 0.05582 0.05613 Eigenvalues --- 0.05880 0.06870 0.08029 0.09571 0.12717 Eigenvalues --- 0.15672 0.15921 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16064 0.16355 0.17577 Eigenvalues --- 0.18508 0.18984 0.20787 0.21895 0.22017 Eigenvalues --- 0.22368 0.22870 0.23036 0.23549 0.23663 Eigenvalues --- 0.23790 0.24109 0.24556 0.24897 0.24992 Eigenvalues --- 0.24999 0.24999 0.25156 0.25188 0.25320 Eigenvalues --- 0.26425 0.27755 0.28971 0.29512 0.29967 Eigenvalues --- 0.30609 0.32038 0.33026 0.34565 0.34644 Eigenvalues --- 0.34703 0.34713 0.34933 0.35001 0.35311 Eigenvalues --- 0.35465 0.35531 0.35537 0.35577 0.35619 Eigenvalues --- 0.35649 0.35831 0.35920 0.36039 0.36132 Eigenvalues --- 0.38181 0.40006 0.40368 0.42174 0.42795 Eigenvalues --- 0.43399 0.43432 0.43938 0.46064 0.46731 Eigenvalues --- 0.46949 0.47085 0.47206 0.47299 0.47440 Eigenvalues --- 0.48209 0.48550 0.48624 0.50437 0.52215 Eigenvalues --- 0.52528 0.53310 0.54076 0.55955 0.60078 Eigenvalues --- 0.64014 0.65027 1.29883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.07559631D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20042 -0.19467 0.17256 -0.07505 -0.03957 RFO-DIIS coefs: -0.04105 -0.02263 Iteration 1 RMS(Cart)= 0.00501100 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00002 -0.00027 0.00005 -0.00022 3.27778 R2 3.24732 -0.00003 0.00004 0.00002 0.00007 3.24738 R3 2.56412 0.00001 0.00000 0.00015 0.00016 2.56428 R4 2.54442 -0.00005 0.00007 -0.00033 -0.00027 2.54416 R5 2.65962 -0.00008 0.00006 -0.00053 -0.00048 2.65915 R6 1.84697 -0.00005 0.00018 -0.00024 -0.00006 1.84691 R7 2.55597 0.00002 -0.00011 0.00014 0.00003 2.55600 R8 2.53875 0.00003 -0.00000 0.00009 0.00009 2.53884 R9 2.73855 0.00005 -0.00004 -0.00024 -0.00029 2.73826 R10 2.48976 0.00002 0.00003 0.00005 0.00008 2.48984 R11 2.56688 0.00002 -0.00006 -0.00004 -0.00010 2.56678 R12 2.49362 0.00005 -0.00006 0.00003 -0.00004 2.49358 R13 2.45770 0.00007 0.00008 0.00003 0.00011 2.45781 R14 2.61102 0.00002 -0.00005 0.00001 -0.00005 2.61097 R15 2.18713 0.00007 -0.00003 -0.00002 -0.00005 2.18707 R16 2.04290 0.00001 -0.00003 0.00007 0.00004 2.04295 R17 2.04163 -0.00002 0.00002 0.00002 0.00004 2.04167 R18 2.93208 0.00008 -0.00016 0.00012 -0.00004 2.93204 R19 2.05927 -0.00004 0.00010 -0.00007 0.00003 2.05930 R20 2.05849 -0.00004 0.00006 -0.00000 0.00005 2.05854 R21 2.95338 0.00013 0.00007 0.00013 0.00020 2.95357 R22 2.88237 0.00011 -0.00013 0.00038 0.00024 2.88261 R23 2.90106 0.00000 0.00004 -0.00003 0.00001 2.90107 R24 2.84762 0.00008 0.00002 0.00018 0.00020 2.84782 R25 2.06324 -0.00007 0.00000 -0.00003 -0.00002 2.06322 R26 2.06226 -0.00000 0.00001 -0.00002 -0.00001 2.06226 R27 2.06339 -0.00004 0.00004 -0.00007 -0.00003 2.06336 R28 2.06204 0.00004 -0.00003 0.00010 0.00007 2.06210 R29 2.57680 -0.00001 -0.00000 -0.00000 -0.00001 2.57679 R30 2.03954 0.00002 -0.00002 0.00003 0.00002 2.03956 R31 2.78459 -0.00001 -0.00000 -0.00006 -0.00007 2.78453 R32 2.71000 -0.00008 0.00009 -0.00008 0.00001 2.71000 R33 2.64376 0.00009 -0.00007 0.00009 0.00002 2.64378 R34 2.64221 0.00014 -0.00012 0.00017 0.00005 2.64227 R35 2.61470 -0.00008 0.00004 -0.00016 -0.00012 2.61457 R36 2.04826 -0.00001 0.00001 0.00002 0.00003 2.04829 R37 2.64203 0.00015 -0.00011 0.00022 0.00011 2.64214 R38 2.04775 0.00001 -0.00001 0.00005 0.00005 2.04780 R39 2.64065 0.00006 -0.00006 0.00006 0.00000 2.64066 R40 2.61640 -0.00009 0.00006 -0.00016 -0.00011 2.61629 R41 2.04796 0.00003 -0.00002 0.00008 0.00006 2.04802 R42 2.04627 -0.00000 0.00001 0.00001 0.00002 2.04628 R43 2.63153 0.00001 -0.00006 0.00001 -0.00005 2.63148 R44 2.63183 0.00005 0.00003 0.00007 0.00010 2.63193 R45 2.61457 0.00005 -0.00003 0.00015 0.00013 2.61470 R46 2.04328 -0.00000 0.00001 -0.00003 -0.00002 2.04326 R47 2.61323 0.00003 -0.00006 0.00005 -0.00001 2.61322 R48 2.62506 -0.00004 0.00006 -0.00004 0.00002 2.62508 R49 2.04674 0.00001 -0.00002 0.00002 -0.00000 2.04673 R50 2.61197 -0.00002 -0.00002 -0.00009 -0.00010 2.61187 R51 2.04719 -0.00000 0.00001 0.00001 0.00002 2.04721 A1 1.56232 0.00006 0.00003 0.00023 0.00026 1.56258 A2 1.86274 -0.00008 0.00027 -0.00061 -0.00034 1.86240 A3 1.90985 -0.00006 0.00019 -0.00052 -0.00034 1.90951 A4 2.11266 0.00006 0.00021 0.00054 0.00074 2.11340 A5 2.26029 -0.00000 -0.00037 0.00002 -0.00036 2.25993 A6 1.79129 0.00011 -0.00034 0.00094 0.00060 1.79189 A7 1.78780 0.00007 -0.00025 0.00077 0.00053 1.78833 A8 1.96058 -0.00004 0.00013 -0.00007 0.00006 1.96064 A9 2.00663 -0.00011 0.00037 -0.00106 -0.00069 2.00594 A10 2.12457 0.00005 -0.00021 0.00051 0.00030 2.12487 A11 2.15197 0.00006 -0.00016 0.00055 0.00039 2.15235 A12 1.92921 -0.00001 0.00004 -0.00014 -0.00010 1.92911 A13 2.14599 -0.00002 0.00014 -0.00015 -0.00001 2.14598 A14 2.20794 0.00004 -0.00017 0.00029 0.00012 2.20806 A15 1.96765 -0.00006 0.00027 -0.00040 -0.00013 1.96752 A16 1.89743 0.00004 -0.00037 0.00022 -0.00015 1.89729 A17 1.85645 0.00004 0.00006 0.00051 0.00057 1.85702 A18 1.92712 0.00001 -0.00007 -0.00030 -0.00037 1.92675 A19 1.91592 0.00000 -0.00003 0.00019 0.00016 1.91608 A20 1.89684 -0.00003 0.00015 -0.00019 -0.00005 1.89679 A21 1.91496 0.00001 0.00005 0.00023 0.00028 1.91523 A22 1.92483 -0.00004 0.00045 -0.00046 -0.00001 1.92483 A23 1.86989 -0.00000 -0.00029 0.00009 -0.00020 1.86970 A24 1.91146 0.00004 -0.00005 0.00027 0.00022 1.91167 A25 1.91425 -0.00003 -0.00016 -0.00009 -0.00024 1.91401 A26 1.92809 0.00002 -0.00000 -0.00005 -0.00005 1.92803 A27 1.94826 -0.00009 0.00020 -0.00055 -0.00035 1.94790 A28 1.93305 -0.00000 0.00047 -0.00008 0.00039 1.93343 A29 1.88196 0.00005 -0.00027 0.00018 -0.00009 1.88187 A30 1.90749 0.00009 -0.00023 0.00022 -0.00001 1.90748 A31 1.90165 -0.00001 -0.00004 -0.00004 -0.00008 1.90157 A32 1.89016 -0.00004 -0.00014 0.00029 0.00015 1.89031 A33 1.92380 -0.00001 -0.00002 -0.00032 -0.00034 1.92346 A34 1.92592 -0.00001 0.00004 0.00007 0.00011 1.92603 A35 1.93363 0.00002 0.00004 0.00014 0.00018 1.93382 A36 1.89589 0.00001 -0.00005 0.00009 0.00004 1.89593 A37 1.89558 0.00000 -0.00005 -0.00006 -0.00011 1.89547 A38 1.88806 -0.00000 0.00002 0.00009 0.00012 1.88817 A39 1.98336 -0.00004 -0.00005 -0.00014 -0.00019 1.98317 A40 2.14114 0.00009 0.00022 0.00054 0.00075 2.14190 A41 2.15825 -0.00005 -0.00018 -0.00033 -0.00052 2.15773 A42 1.92845 -0.00006 0.00005 -0.00033 -0.00029 1.92816 A43 2.10935 0.00003 -0.00008 0.00022 0.00014 2.10949 A44 2.24517 0.00004 0.00003 0.00013 0.00017 2.24533 A45 1.98999 0.00008 -0.00015 0.00031 0.00015 1.99015 A46 2.08656 -0.00005 0.00007 -0.00021 -0.00014 2.08643 A47 2.20656 -0.00003 0.00008 -0.00011 -0.00002 2.20654 A48 2.11241 -0.00001 0.00000 -0.00001 -0.00001 2.11240 A49 2.09420 -0.00004 0.00006 -0.00015 -0.00009 2.09412 A50 2.07657 0.00005 -0.00006 0.00016 0.00010 2.07666 A51 2.10767 -0.00004 0.00005 -0.00013 -0.00008 2.10760 A52 2.09786 0.00004 -0.00006 0.00010 0.00004 2.09790 A53 2.07751 0.00000 0.00001 0.00003 0.00004 2.07755 A54 2.08958 -0.00003 0.00005 -0.00001 0.00003 2.08962 A55 2.09936 -0.00002 0.00005 -0.00004 0.00000 2.09937 A56 2.09420 0.00005 -0.00010 0.00006 -0.00004 2.09416 A57 2.09327 0.00003 0.00003 0.00012 0.00015 2.09342 A58 2.09457 -0.00011 0.00010 -0.00023 -0.00013 2.09444 A59 2.09534 0.00008 -0.00013 0.00011 -0.00002 2.09532 A60 2.08979 -0.00006 0.00010 -0.00007 0.00003 2.08982 A61 2.09392 0.00005 -0.00010 0.00006 -0.00004 2.09388 A62 2.09947 0.00000 0.00001 0.00001 0.00001 2.09948 A63 2.10737 -0.00000 -0.00001 -0.00006 -0.00006 2.10731 A64 2.08378 0.00003 -0.00001 0.00008 0.00007 2.08385 A65 2.09201 -0.00002 0.00002 -0.00002 -0.00000 2.09200 A66 2.10603 -0.00002 -0.00015 0.00010 -0.00005 2.10598 A67 2.13505 0.00006 0.00007 0.00000 0.00008 2.13512 A68 2.04200 -0.00004 0.00007 -0.00009 -0.00002 2.04198 A69 2.09163 0.00002 -0.00005 0.00008 0.00003 2.09165 A70 2.09083 -0.00002 0.00001 -0.00023 -0.00022 2.09061 A71 2.10073 0.00000 0.00005 0.00015 0.00020 2.10092 A72 2.06791 0.00001 -0.00004 0.00015 0.00011 2.06802 A73 2.07454 0.00002 -0.00003 0.00000 -0.00003 2.07451 A74 2.14073 -0.00003 0.00007 -0.00015 -0.00008 2.14065 A75 2.06122 0.00002 -0.00005 0.00012 0.00007 2.06129 A76 2.09984 -0.00002 0.00006 -0.00019 -0.00013 2.09971 A77 2.12213 -0.00001 -0.00001 0.00007 0.00006 2.12219 A78 2.07941 -0.00001 0.00003 -0.00006 -0.00003 2.07938 A79 2.12241 -0.00000 -0.00001 0.00009 0.00008 2.12249 A80 2.08137 0.00001 -0.00002 -0.00003 -0.00005 2.08132 A81 2.07797 0.00002 0.00004 -0.00001 0.00003 2.07800 A82 2.05382 -0.00005 0.00003 -0.00010 -0.00006 2.05376 A83 2.15139 0.00004 -0.00007 0.00010 0.00003 2.15143 A84 3.14502 -0.00032 0.00248 -0.01398 -0.01150 3.13352 A85 3.14316 -0.00009 -0.00041 -0.00296 -0.00337 3.13978 D1 0.00201 -0.00008 0.00009 -0.00205 -0.00197 0.00005 D2 3.11299 -0.00004 -0.00046 0.00017 -0.00029 3.11270 D3 0.00521 0.00008 -0.00001 0.00208 0.00207 0.00727 D4 -3.11553 0.00003 -0.00002 0.00106 0.00104 -3.11449 D5 1.26883 0.00004 0.00216 -0.00047 0.00169 1.27052 D6 -0.83816 0.00001 0.00191 -0.00066 0.00125 -0.83691 D7 -2.93736 0.00002 0.00183 -0.00040 0.00144 -2.93592 D8 0.00139 0.00000 -0.00009 -0.00027 -0.00036 0.00103 D9 3.11573 0.00001 0.00069 0.00083 0.00152 3.11725 D10 -0.00198 -0.00000 0.00006 0.00025 0.00031 -0.00167 D11 -3.13381 -0.00000 -0.00008 -0.00061 -0.00069 -3.13451 D12 -3.11331 -0.00002 -0.00082 -0.00098 -0.00180 -3.11511 D13 0.03805 -0.00002 -0.00096 -0.00184 -0.00281 0.03524 D14 -1.56409 0.00002 0.00071 0.00049 0.00121 -1.56289 D15 2.57629 0.00001 0.00089 0.00099 0.00187 2.57816 D16 0.53654 0.00001 0.00087 0.00083 0.00170 0.53824 D17 1.54418 0.00003 0.00168 0.00184 0.00352 1.54770 D18 -0.59862 0.00003 0.00185 0.00233 0.00418 -0.59444 D19 -2.63837 0.00003 0.00183 0.00217 0.00401 -2.63436 D20 -0.00039 0.00000 0.00010 0.00021 0.00031 -0.00009 D21 3.13416 -0.00000 0.00008 -0.00005 0.00003 3.13419 D22 -0.00074 -0.00000 -0.00006 -0.00007 -0.00013 -0.00087 D23 -3.13518 0.00000 -0.00005 0.00020 0.00016 -3.13502 D24 0.00161 0.00000 0.00000 -0.00011 -0.00011 0.00150 D25 3.13301 0.00000 0.00015 0.00078 0.00093 3.13394 D26 -0.00865 0.00005 -0.00013 0.00143 0.00129 -0.00735 D27 -3.11928 0.00001 0.00042 -0.00084 -0.00042 -3.11970 D28 0.01294 0.00001 0.00012 0.00024 0.00036 0.01331 D29 -3.14005 -0.00001 0.00010 -0.00048 -0.00038 -3.14043 D30 0.92478 0.00000 0.00042 0.00224 0.00266 0.92744 D31 3.03984 -0.00001 0.00097 0.00200 0.00297 3.04281 D32 -1.12470 0.00001 0.00083 0.00205 0.00288 -1.12182 D33 3.05088 0.00002 0.00008 0.00203 0.00212 3.05300 D34 -1.11724 0.00000 0.00063 0.00178 0.00242 -1.11482 D35 1.00141 0.00003 0.00050 0.00184 0.00234 1.00374 D36 -1.14137 -0.00001 0.00020 0.00172 0.00193 -1.13944 D37 0.97370 -0.00003 0.00075 0.00148 0.00223 0.97592 D38 3.09234 0.00000 0.00061 0.00153 0.00215 3.09448 D39 -1.05679 -0.00001 0.00164 -0.00011 0.00154 -1.05526 D40 1.07297 0.00004 0.00180 -0.00026 0.00154 1.07451 D41 3.13824 0.00002 0.00174 0.00015 0.00190 3.14014 D42 3.11731 -0.00003 0.00134 -0.00028 0.00106 3.11837 D43 -1.03612 0.00002 0.00150 -0.00043 0.00107 -1.03505 D44 1.02916 0.00001 0.00144 -0.00002 0.00142 1.03058 D45 1.00703 -0.00003 0.00157 -0.00031 0.00126 1.00829 D46 3.13679 0.00002 0.00173 -0.00046 0.00127 3.13806 D47 -1.08112 0.00000 0.00167 -0.00005 0.00162 -1.07950 D48 -0.01048 -0.00000 0.00389 -0.00099 0.00291 -0.00757 D49 -3.13577 -0.00001 0.00470 -0.00182 0.00289 -3.13289 D50 2.06697 -0.00000 0.00370 -0.00071 0.00299 2.06996 D51 -1.05832 -0.00001 0.00451 -0.00154 0.00297 -1.05535 D52 -2.10760 0.00004 0.00353 -0.00046 0.00307 -2.10454 D53 1.05029 0.00003 0.00434 -0.00129 0.00305 1.05334 D54 1.00315 0.00000 -0.00004 -0.00027 -0.00031 1.00283 D55 3.09717 -0.00000 -0.00008 -0.00033 -0.00041 3.09676 D56 -1.09544 -0.00000 0.00000 -0.00008 -0.00007 -1.09552 D57 -1.14126 0.00001 -0.00060 0.00004 -0.00056 -1.14182 D58 0.95276 0.00000 -0.00064 -0.00001 -0.00065 0.95211 D59 3.04333 0.00000 -0.00056 0.00024 -0.00032 3.04302 D60 3.07964 0.00001 -0.00028 -0.00041 -0.00069 3.07895 D61 -1.10953 0.00000 -0.00032 -0.00046 -0.00078 -1.11031 D62 0.98105 0.00000 -0.00024 -0.00021 -0.00045 0.98060 D63 2.39389 -0.00000 -0.00111 -0.00389 -0.00500 2.38889 D64 -0.78140 0.00005 -0.00170 -0.00144 -0.00315 -0.78455 D65 -1.73585 -0.00005 -0.00071 -0.00448 -0.00519 -1.74105 D66 1.37204 -0.00001 -0.00131 -0.00203 -0.00334 1.36870 D67 0.33360 -0.00004 -0.00097 -0.00424 -0.00521 0.32840 D68 -2.84169 0.00001 -0.00157 -0.00179 -0.00336 -2.84505 D69 -0.01117 -0.00007 -0.00005 -0.00177 -0.00183 -0.01299 D70 -3.14043 -0.00005 -0.00003 -0.00099 -0.00102 -3.14145 D71 3.10750 -0.00002 -0.00005 -0.00064 -0.00070 3.10681 D72 -0.02176 0.00001 -0.00003 0.00014 0.00011 -0.02165 D73 2.84142 0.00002 0.00004 0.00083 0.00087 2.84229 D74 -0.30181 0.00002 0.00005 0.00078 0.00083 -0.30099 D75 -0.31311 -0.00001 0.00001 0.00001 0.00003 -0.31308 D76 2.82684 -0.00001 0.00002 -0.00004 -0.00002 2.82682 D77 3.12973 -0.00000 0.00006 -0.00016 -0.00010 3.12964 D78 -0.02962 0.00000 -0.00000 -0.00014 -0.00015 -0.02977 D79 -0.01023 -0.00000 0.00005 -0.00010 -0.00005 -0.01029 D80 3.11360 0.00000 -0.00001 -0.00009 -0.00010 3.11349 D81 -3.13290 0.00000 -0.00005 0.00012 0.00007 -3.13282 D82 0.00077 -0.00000 -0.00002 0.00016 0.00014 0.00091 D83 0.00709 -0.00000 -0.00004 0.00006 0.00003 0.00712 D84 3.14075 -0.00000 -0.00001 0.00010 0.00009 3.14085 D85 0.00655 -0.00000 -0.00003 0.00002 -0.00002 0.00653 D86 3.13899 0.00000 -0.00004 0.00011 0.00007 3.13906 D87 -3.11749 -0.00000 0.00003 0.00000 0.00003 -3.11746 D88 0.01496 -0.00000 0.00002 0.00009 0.00011 0.01507 D89 3.13834 0.00001 -0.00001 0.00030 0.00028 3.13862 D90 0.00038 0.00000 0.00001 0.00011 0.00011 0.00050 D91 0.00586 0.00000 -0.00000 0.00021 0.00020 0.00607 D92 -3.13209 -0.00000 0.00001 0.00002 0.00003 -3.13206 D93 -3.14143 -0.00001 0.00003 -0.00034 -0.00031 3.14145 D94 0.00348 -0.00000 -0.00000 -0.00024 -0.00025 0.00323 D95 -0.00348 -0.00000 0.00001 -0.00015 -0.00014 -0.00362 D96 3.14143 0.00000 -0.00002 -0.00005 -0.00008 3.14135 D97 -0.00032 0.00000 0.00001 0.00006 0.00007 -0.00025 D98 -3.13395 0.00000 -0.00002 0.00002 0.00000 -3.13394 D99 3.13795 -0.00000 0.00004 -0.00003 0.00001 3.13795 D100 0.00432 -0.00000 0.00001 -0.00007 -0.00006 0.00426 D101 -3.12618 -0.00001 0.00019 -0.00044 -0.00025 -3.12642 D102 0.01537 -0.00000 0.00037 -0.00065 -0.00027 0.01509 D103 -0.00004 0.00000 -0.00058 0.00035 -0.00023 -0.00027 D104 3.14150 0.00001 -0.00039 0.00014 -0.00025 3.14125 D105 -0.01267 0.00002 0.00036 0.00022 0.00058 -0.01209 D106 3.12636 -0.00000 -0.00018 0.00031 0.00013 3.12649 D107 -3.13852 0.00001 0.00114 -0.00058 0.00056 -3.13796 D108 0.00050 -0.00001 0.00060 -0.00050 0.00011 0.00061 D109 3.14095 -0.00000 0.00021 -0.00013 0.00008 3.14103 D110 -0.00041 0.00000 0.00018 0.00009 0.00026 -0.00015 D111 -0.00060 -0.00001 0.00003 0.00007 0.00011 -0.00049 D112 3.14123 0.00000 -0.00001 0.00030 0.00029 3.14152 D113 -3.14095 -0.00000 0.00020 -0.00018 0.00002 -3.14092 D114 0.00048 0.00000 -0.00006 0.00013 0.00006 0.00055 D115 0.00041 -0.00001 0.00024 -0.00040 -0.00016 0.00025 D116 -3.14135 -0.00000 -0.00002 -0.00010 -0.00012 -3.14147 D117 0.00004 0.00000 -0.00022 0.00026 0.00003 0.00008 D118 -3.14104 0.00000 -0.00039 0.00036 -0.00003 -3.14107 D119 -3.14138 -0.00000 0.00004 -0.00005 -0.00001 -3.14139 D120 0.00071 -0.00000 -0.00013 0.00006 -0.00007 0.00064 D121 3.13855 -0.00001 -0.00073 0.00027 -0.00046 3.13809 D122 -0.00051 0.00001 -0.00020 0.00019 -0.00001 -0.00052 D123 -0.00353 -0.00001 -0.00057 0.00017 -0.00040 -0.00393 D124 3.14059 0.00001 -0.00004 0.00009 0.00005 3.14064 Item Value Threshold Converged? Maximum Force 0.000317 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.022311 0.000006 NO RMS Displacement 0.005010 0.000004 NO Predicted change in Energy=-3.511804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978513 7.922358 6.672424 2 9 0 -1.986281 10.825094 2.825045 3 9 0 2.364195 9.373255 -0.056903 4 8 0 1.085002 8.418706 4.469298 5 7 0 1.125857 11.197608 5.088443 6 7 0 2.142778 10.921662 5.936494 7 7 0 2.702896 12.620844 4.562178 8 7 0 -0.491990 7.381455 6.490443 9 7 0 3.765391 4.259582 11.998762 10 6 0 3.060417 11.798242 5.582193 11 6 0 1.481128 12.210013 4.279865 12 6 0 -0.101382 10.427680 5.116154 13 6 0 -0.054811 9.191420 4.179750 14 6 0 -1.350685 8.339512 4.374217 15 6 0 -1.369327 7.118387 3.444013 16 6 0 -1.478042 7.878679 5.803364 17 6 0 -2.194571 7.223965 8.032838 18 6 0 -0.874622 7.010700 7.765252 19 6 0 2.986022 4.723343 11.279758 20 6 0 0.121087 6.428601 8.682287 21 6 0 -0.114678 6.370185 10.060068 22 6 0 0.818162 5.809620 10.914382 23 6 0 2.014278 5.302075 10.398084 24 6 0 2.264981 5.362173 9.024697 25 6 0 1.322951 5.921900 8.178485 26 6 0 0.069655 9.649837 2.730185 27 6 0 1.177310 9.293388 1.965229 28 6 0 1.281521 9.733566 0.657620 29 6 0 0.320199 10.526880 0.058619 30 6 0 -0.789980 10.889965 0.810523 31 6 0 -0.891634 10.449340 2.116598 32 1 0 4.018558 11.851429 6.080062 33 1 0 0.827083 12.612541 3.519950 34 1 0 0.913628 7.973969 5.322548 35 1 0 -2.206913 8.975698 4.141429 36 1 0 -2.745279 6.996235 8.932684 37 1 0 -1.028112 6.780653 10.474818 38 1 0 0.628695 5.770476 11.980620 39 1 0 3.192678 4.968552 8.625966 40 1 0 1.512046 5.963079 7.113072 41 1 0 1.951305 8.673977 2.396915 42 1 0 0.440387 10.849891 -0.968168 43 1 0 -1.577343 11.509230 0.397978 44 1 0 -0.929810 11.080537 4.842271 45 1 0 -0.238297 10.104214 6.147303 46 1 0 -0.486693 6.500060 3.615948 47 1 0 -2.259839 6.514076 3.628412 48 1 0 -1.378768 7.428356 2.397789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920643 0.000000 3 F 8.713981 5.416650 0.000000 4 O 4.648901 4.234034 4.799374 0.000000 5 N 5.484716 3.866153 5.597886 2.847333 0.000000 6 N 5.980387 5.171031 6.194142 3.088096 1.352577 7 N 7.668593 5.313260 5.656629 4.503794 2.188517 8 N 2.551174 5.246589 7.415713 2.765470 4.375621 9 N 9.341630 12.662732 13.170120 9.009752 10.141789 10 C 7.258082 5.832499 6.177758 4.069651 2.084964 11 C 6.633002 4.007172 5.256858 3.816649 1.343495 12 C 4.120254 2.993319 5.826783 2.421137 1.449025 13 C 4.046230 2.869616 4.881995 1.407159 2.498898 14 C 2.847033 2.997004 5.873992 2.438828 3.848648 15 C 3.695739 3.808337 5.592855 2.960704 5.056692 16 C 1.734528 4.220195 7.165142 2.939482 4.278632 17 C 1.718442 6.335031 9.531301 4.988168 5.956891 18 C 2.540029 6.339639 8.789636 4.084840 5.356998 19 C 8.187606 11.551507 12.268995 7.978217 9.149246 20 C 3.984768 7.620855 9.490835 4.758038 6.055469 21 C 4.699673 8.700268 10.840496 6.073910 7.039887 22 C 6.072282 9.922562 11.638676 6.958278 7.941452 23 C 6.758283 10.191130 11.225137 6.762208 7.983665 24 C 6.291420 9.292600 9.928448 5.611275 7.130498 25 C 4.977213 7.978198 8.989864 4.477580 6.117214 26 C 5.274160 2.370042 3.620672 2.360324 3.012066 27 C 6.427151 3.618523 2.346080 2.654044 3.658300 28 C 7.589877 4.070343 1.346309 4.036876 4.669030 29 C 7.836291 3.614125 2.349918 4.948072 5.137907 30 C 6.925189 2.343852 3.605780 4.796802 4.697411 31 C 5.612152 1.356960 4.059863 3.683173 3.669064 32 H 8.046583 6.906995 6.822067 4.794152 3.127061 33 H 6.813111 3.404832 5.064540 4.307672 2.133418 34 H 4.119901 4.772411 5.744618 0.977341 3.239089 35 H 2.847951 2.280748 6.219250 3.354764 4.115954 36 H 2.453748 7.248413 10.609883 6.051140 6.885886 37 H 4.423319 8.706010 11.364263 6.573791 7.291235 38 H 6.769009 10.780158 12.684397 7.977549 8.786526 39 H 7.115117 9.735059 9.771387 5.798599 7.455667 40 H 4.919153 7.366455 7.985236 3.633457 5.625705 41 H 6.568715 4.507237 2.584703 2.260623 3.780794 42 H 8.867806 4.503088 2.590732 5.991012 6.105187 43 H 7.361902 2.554590 4.506109 5.763251 5.422625 44 H 4.185778 2.291414 6.145501 3.359155 2.073662 45 H 3.541896 3.822632 6.767528 2.721719 2.043921 46 H 4.192153 4.645451 5.465587 2.622906 5.180301 47 H 3.430126 4.393758 6.567963 3.939882 5.960713 48 H 4.590831 3.476988 4.880360 3.367804 5.264981 6 7 8 9 10 6 N 0.000000 7 N 2.256035 0.000000 8 N 4.447688 6.432472 0.000000 9 N 9.152447 11.240213 7.629743 0.000000 10 C 1.317567 1.358281 5.740429 9.924754 0.000000 11 C 2.200466 1.319545 5.665230 11.314089 2.088006 12 C 2.439924 3.602893 3.364630 10.018367 3.477443 13 C 3.302920 4.417255 2.967558 10.002696 4.297326 14 C 4.616545 5.898868 2.476619 10.047575 5.734095 15 C 5.745628 6.936161 3.181141 10.378913 6.789366 16 C 4.731575 6.442741 1.300618 8.886756 6.000792 17 C 6.072909 8.071987 2.302730 7.748373 7.385430 18 C 5.267322 7.384581 1.381667 6.857185 6.570452 19 C 8.226828 10.371912 6.488425 1.157350 9.084160 20 C 5.640408 7.873049 2.467382 5.383736 6.861726 21 C 6.543388 8.788416 3.729243 4.823704 7.719871 22 C 7.257199 9.502393 4.874258 3.502094 8.326075 23 C 7.176494 9.385967 5.086734 2.591401 8.153981 24 C 6.360805 8.531948 4.254507 3.508847 7.342106 25 C 5.540421 7.736780 2.876421 4.829424 6.655142 26 C 4.024400 4.372304 4.427251 11.341070 4.657710 27 C 4.399357 4.488152 5.188411 11.519946 4.785688 28 C 5.479037 5.059866 6.534493 12.835717 5.628390 29 C 6.166609 5.508537 7.205673 13.918169 6.295636 30 C 5.905730 5.410271 6.682808 13.780061 6.198335 31 C 4.901259 4.859726 5.357439 12.556200 5.426656 32 H 2.098483 2.151032 6.363500 9.629707 1.081081 33 H 3.229521 2.145922 6.158576 12.259521 3.147017 34 H 3.252174 5.037171 1.921149 8.154819 4.393312 35 H 5.092037 6.129465 3.316691 10.938366 6.147140 36 H 6.948326 8.967729 3.345182 7.699281 8.245676 37 H 6.913673 9.109751 4.064926 5.626356 8.113572 38 H 8.084468 10.308401 5.830371 3.481666 9.120696 39 H 6.616273 8.678239 4.894828 3.493765 7.478416 40 H 5.135144 7.228486 2.532907 5.643531 6.228175 41 H 4.197305 4.564100 4.939360 10.722558 4.597516 42 H 7.111796 6.232170 8.278301 14.920762 7.118368 43 H 6.697738 6.074265 7.438727 14.686062 6.961928 44 H 3.265480 3.955699 4.073250 10.944666 4.121226 45 H 2.526297 4.182902 2.755997 9.188516 3.751079 46 H 5.643546 6.966550 3.006594 9.662895 6.672244 47 H 6.643575 7.924221 3.474026 10.556936 7.748858 48 H 6.093185 6.950287 4.187887 11.343818 6.995906 11 12 13 14 15 11 C 0.000000 12 C 2.525951 0.000000 13 C 3.388368 1.551567 0.000000 14 C 4.796754 2.543948 1.562963 0.000000 15 C 5.894777 3.918566 2.562563 1.535179 0.000000 16 C 5.462435 2.977391 2.526855 1.506999 2.481209 17 C 7.242669 4.811681 4.826566 3.916899 4.663634 18 C 6.688075 4.392195 4.275915 3.673077 4.350796 19 C 10.359220 8.947711 8.923031 8.920213 9.279234 20 C 7.392953 5.362782 5.285541 4.937323 5.489685 21 C 8.370242 6.395759 6.522353 6.142871 6.775406 22 C 9.242368 7.469370 7.586429 7.340163 7.893312 23 C 9.243185 7.658109 7.620749 7.538964 7.943983 24 C 8.367841 6.821711 6.596823 6.600344 6.887417 25 C 7.400313 5.631044 5.345827 5.240766 5.576303 26 C 3.308817 2.515382 1.525411 2.537156 2.998076 27 C 3.735846 3.584689 2.536261 3.619925 3.660982 28 C 4.392413 4.719401 3.805930 4.762876 4.650822 29 C 4.690375 5.076045 4.348311 5.118674 5.092467 30 C 4.351642 4.384784 3.844115 4.418044 4.636347 31 C 3.661924 3.101983 2.557192 3.123931 3.617385 32 H 3.131748 4.464313 5.222946 6.638692 7.640664 33 H 1.080405 2.860688 3.594043 4.871471 5.917408 34 H 4.399241 2.663371 1.930297 2.481948 3.077790 35 H 4.907301 2.737079 2.163227 1.091810 2.153496 36 H 8.166684 5.773293 5.886242 4.952667 5.659830 37 H 8.611137 6.547894 6.810799 6.304873 7.047177 38 H 10.074518 8.327271 8.545385 8.268932 8.870321 39 H 8.617236 7.278166 6.938849 7.076926 7.230927 40 H 6.859461 5.150097 4.634825 4.619955 4.806146 41 H 4.033624 3.831875 2.733267 3.863254 3.813512 42 H 5.520410 6.122969 5.431097 6.168551 6.055290 43 H 4.991432 5.060573 4.689579 5.090085 5.348000 44 H 2.721147 1.089737 2.184793 2.812370 4.224563 45 H 3.298202 1.089332 2.176723 2.737775 4.183559 46 H 6.075909 4.222000 2.783489 2.169110 1.091298 47 H 6.845650 4.710479 3.512021 2.171406 1.091882 48 H 5.880940 4.244663 2.834897 2.176525 1.091218 16 17 18 19 20 16 C 0.000000 17 C 2.431588 0.000000 18 C 2.228566 1.363580 0.000000 19 C 7.737888 6.605614 5.699853 0.000000 20 C 3.598352 2.533113 1.473509 4.226418 0.000000 21 C 4.717399 3.027302 2.500791 3.716728 1.399028 22 C 5.972944 4.402298 3.771622 2.452165 2.418946 23 C 6.320336 5.196390 4.265789 1.434073 2.792346 24 C 5.542564 4.933321 3.763104 2.452204 2.418842 25 C 4.161220 3.753605 2.487082 3.717558 1.398227 26 C 3.869987 6.255374 5.762691 10.289351 6.768052 27 C 4.876840 7.243478 6.562115 10.531723 7.378446 28 C 6.126538 8.530836 7.910840 11.867496 8.755837 29 C 6.576377 8.990078 8.554725 12.911299 9.550036 30 C 5.871092 8.220357 7.963925 12.723611 9.093870 31 C 4.532594 6.863132 6.613004 11.479841 7.765321 32 H 6.787630 7.989351 7.086306 8.883275 7.167211 33 H 5.739080 7.650707 7.231806 11.274533 8.086363 34 H 2.441382 4.191549 3.176874 7.095755 3.782080 35 H 2.120549 4.267527 4.332240 9.798205 5.703216 36 H 3.489591 1.079288 2.205100 6.597166 2.932740 37 H 4.819811 2.742338 2.723642 4.581890 2.158185 38 H 6.858670 5.066403 4.644076 2.672954 3.401440 39 H 6.184784 5.870361 4.631860 2.673097 3.401409 40 H 3.784902 4.021792 2.686826 4.590297 2.148002 41 H 4.898654 7.145240 6.290580 9.776658 6.920788 42 H 7.639510 10.055270 9.630227 13.929341 10.619842 43 H 6.512216 8.776990 8.660676 13.611969 9.865456 44 H 3.387647 5.162605 5.011032 9.858443 6.122958 45 H 2.570655 3.959556 3.548591 8.105066 4.479445 46 H 2.769143 4.790596 4.198567 8.599445 5.103165 47 H 2.683983 4.461745 4.390775 9.448221 5.587286 48 H 3.436653 5.697463 5.407241 10.259525 6.537889 21 22 23 24 25 21 C 0.000000 22 C 1.383573 0.000000 23 C 2.405737 1.398162 0.000000 24 C 2.784037 2.421653 1.397375 0.000000 25 C 2.409999 2.784340 2.405980 1.384482 0.000000 26 C 8.032266 9.071307 9.026698 7.926185 6.719542 27 C 8.702917 9.610044 9.367184 8.153132 7.070551 28 C 10.083042 10.991506 10.726215 9.491272 8.431721 29 C 10.839568 11.846860 11.707820 10.528387 9.388481 30 C 10.316905 11.422958 11.445947 10.361559 9.134167 31 C 8.963363 10.092145 10.174560 9.141406 7.883436 32 H 7.935246 8.373567 8.096697 7.338688 6.843171 33 H 9.089944 10.047758 10.107477 9.216161 8.167773 34 H 5.106235 5.996843 5.840507 4.727953 3.540467 35 H 6.796796 8.065235 8.394027 7.543322 6.171178 36 H 2.929675 4.246562 5.260319 5.270800 4.274752 37 H 1.083910 2.131865 3.383521 3.867738 3.396777 38 H 2.144941 1.083648 2.154915 3.403178 3.867965 39 H 3.867794 3.403317 2.154128 1.083765 2.145924 40 H 3.390686 3.867167 3.388284 2.140633 1.082847 41 H 8.264361 9.057361 8.682879 7.415789 6.433918 42 H 11.916286 12.912863 12.745474 11.545629 10.427141 43 H 11.041067 12.199129 12.305716 11.268098 10.008309 44 H 7.076529 8.228517 8.539634 7.771683 6.543454 45 H 5.409990 6.502667 6.797336 6.085453 4.904584 46 H 6.456156 7.446240 7.327169 6.174226 4.942249 47 H 6.781491 7.940762 8.097252 7.135879 5.821530 48 H 7.837613 8.943107 8.946427 7.839766 6.556305 26 27 28 29 30 26 C 0.000000 27 C 1.392520 0.000000 28 C 2.402323 1.383640 0.000000 29 C 2.822985 2.427201 1.382856 0.000000 30 C 2.441718 2.784354 2.377341 1.389132 0.000000 31 C 1.392756 2.374798 2.713587 2.389525 1.382142 32 H 5.626946 5.616770 6.432696 7.189581 7.198228 33 H 3.158329 3.681928 4.085088 4.072804 3.594879 34 H 3.200183 3.616902 4.999308 5.880346 5.635927 35 H 2.762035 4.036055 4.988032 5.045969 4.094759 36 H 7.310025 8.319197 9.601291 10.030536 9.217040 37 H 8.331666 9.142801 10.508638 11.151205 10.504367 38 H 10.046518 10.631083 12.014266 12.839496 12.369028 39 H 8.150334 8.193371 9.479051 10.608751 10.583281 40 H 5.906131 6.140301 7.479477 8.486112 8.324400 41 H 2.145689 1.081246 2.143942 3.400205 3.865473 42 H 3.905814 3.401555 2.144033 1.083085 2.163135 43 H 3.407217 3.867084 3.375426 2.163524 1.083339 44 H 2.739843 3.988887 4.920937 4.975177 4.038670 45 H 3.460924 4.489000 5.708226 6.128837 5.422451 46 H 3.318915 3.646431 4.725870 5.433318 5.218587 47 H 4.008285 4.722790 5.633112 5.958407 5.408270 48 H 2.672712 3.193585 3.926744 4.237813 3.853416 31 32 33 34 35 31 C 0.000000 32 H 6.464123 0.000000 33 H 3.098842 4.161607 0.000000 34 H 4.434472 5.024850 4.977269 0.000000 35 H 2.828696 7.126332 4.776819 3.483716 0.000000 36 H 7.862504 8.801128 8.579182 5.232270 5.211932 37 H 9.128950 8.396161 9.264063 5.633848 6.805851 38 H 11.022798 9.126102 10.882837 7.019009 8.931238 39 H 9.438883 7.384965 9.491997 5.013898 8.082318 40 H 7.132248 6.482467 7.589140 2.758216 5.633577 41 H 3.363450 5.285386 4.247043 3.182155 4.519419 42 H 3.383860 7.967680 4.837321 6.933109 6.052172 43 H 2.132421 7.982311 4.092099 6.553960 4.563833 44 H 2.798063 5.158755 2.679971 3.644132 2.559789 45 H 4.097870 4.601967 3.785463 2.558339 3.028618 46 H 4.243683 7.416623 6.252812 2.654390 3.060077 47 H 4.432141 8.597453 6.836091 3.882302 2.515069 48 H 3.072900 7.890110 5.744632 3.755927 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.318041 0.000000 38 H 4.709150 2.456197 0.000000 39 H 6.282110 4.951467 4.297766 0.000000 40 H 4.743755 4.292105 4.950800 2.470315 0.000000 41 H 8.221253 8.815560 10.100842 7.353384 5.457476 42 H 11.091709 12.233442 13.910680 11.585019 9.504516 43 H 9.724835 11.144676 13.113256 11.542675 9.241028 44 H 6.058790 7.086907 9.032259 8.286593 6.107993 45 H 4.868557 5.513370 7.318507 6.655102 4.598413 46 H 5.797852 6.885925 8.470190 6.401841 4.063642 47 H 5.348218 6.961428 8.868818 7.556066 5.164646 48 H 6.690212 8.110541 9.930212 8.107955 5.721690 41 42 43 44 45 41 H 0.000000 42 H 4.282670 0.000000 43 H 4.948309 2.524344 0.000000 44 H 4.480192 5.974265 4.511631 0.000000 45 H 4.572236 7.186556 6.068102 1.770454 0.000000 46 H 3.486515 6.387067 6.052820 4.762456 4.411279 47 H 4.890347 6.871613 5.987743 4.908665 4.829134 48 H 3.555413 5.132825 4.548868 4.417633 4.745497 46 47 48 46 H 0.000000 47 H 1.773245 0.000000 48 H 1.772412 1.768227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300124 0.0724309 0.0654686 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4420458716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.007121 0.000675 0.000787 Rot= 1.000000 0.000017 -0.000052 0.000179 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2450 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3403 3290. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841288 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048229 -0.000030603 0.000028803 2 9 -0.000008202 -0.000045631 -0.000040629 3 9 0.000046270 -0.000017282 -0.000014675 4 8 0.000036009 -0.000089767 0.000171673 5 7 0.000263657 0.000078050 0.000042275 6 7 -0.000017369 -0.000134680 0.000068576 7 7 0.000054294 0.000123347 -0.000117076 8 7 0.000151290 0.000000494 -0.000060470 9 7 0.000257764 -0.000193907 -0.000169498 10 6 -0.000208852 -0.000039709 -0.000025558 11 6 0.000056890 0.000056067 -0.000008074 12 6 -0.000098012 0.000047143 0.000073624 13 6 0.000010682 0.000027551 -0.000009501 14 6 -0.000147565 -0.000035002 -0.000049702 15 6 0.000040000 -0.000005192 -0.000019850 16 6 -0.000009128 0.000081369 0.000045722 17 6 -0.000003405 0.000054796 -0.000008088 18 6 -0.000039780 0.000007891 -0.000073627 19 6 -0.000500626 0.000362075 0.000402888 20 6 -0.000033183 0.000001232 -0.000017933 21 6 -0.000021453 0.000020992 0.000083298 22 6 -0.000037910 -0.000014004 0.000167954 23 6 0.000229796 -0.000149808 -0.000318406 24 6 0.000029441 -0.000012311 -0.000065628 25 6 0.000094616 -0.000021635 -0.000055086 26 6 -0.000028829 0.000061874 0.000019575 27 6 -0.000027272 0.000008660 -0.000025324 28 6 0.000009863 -0.000008752 0.000006723 29 6 -0.000067632 0.000024171 0.000050217 30 6 -0.000010034 0.000025313 -0.000033464 31 6 -0.000006166 -0.000074641 -0.000022423 32 1 -0.000016843 -0.000012559 -0.000005042 33 1 0.000011389 0.000001464 0.000041841 34 1 0.000019067 -0.000015122 -0.000041974 35 1 -0.000005895 -0.000048332 0.000019178 36 1 -0.000011483 0.000004938 0.000002426 37 1 0.000024377 -0.000022594 0.000009199 38 1 -0.000028354 0.000007664 -0.000006779 39 1 -0.000005973 -0.000001699 -0.000031008 40 1 0.000001221 -0.000004848 0.000012596 41 1 0.000006818 -0.000011809 -0.000014643 42 1 -0.000003288 0.000005496 -0.000012545 43 1 0.000016454 -0.000000527 -0.000005835 44 1 0.000050369 -0.000052290 0.000064672 45 1 -0.000019476 0.000013173 -0.000044549 46 1 -0.000014851 -0.000019531 -0.000003913 47 1 0.000019484 0.000031982 -0.000005244 48 1 -0.000009943 0.000016494 -0.000004696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500626 RMS 0.000094435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705495 RMS 0.000064661 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= 2.03D-06 DEPred=-3.51D-06 R=-5.78D-01 Trust test=-5.78D-01 RLast= 2.20D-02 DXMaxT set to 1.02D-01 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00297 0.00347 0.00745 0.00898 Eigenvalues --- 0.01079 0.01116 0.01282 0.01548 0.01558 Eigenvalues --- 0.01744 0.01800 0.01811 0.02010 0.02118 Eigenvalues --- 0.02127 0.02177 0.02182 0.02192 0.02213 Eigenvalues --- 0.02213 0.02227 0.02236 0.02240 0.02244 Eigenvalues --- 0.02255 0.02262 0.02271 0.02278 0.02286 Eigenvalues --- 0.02300 0.02307 0.02386 0.02477 0.02536 Eigenvalues --- 0.02582 0.03201 0.04409 0.04508 0.05065 Eigenvalues --- 0.05408 0.05431 0.05561 0.05612 0.05875 Eigenvalues --- 0.06863 0.07651 0.08007 0.09556 0.12733 Eigenvalues --- 0.15545 0.15929 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16020 0.16094 0.16335 0.17926 Eigenvalues --- 0.18552 0.19165 0.20782 0.21863 0.22006 Eigenvalues --- 0.22339 0.22796 0.23016 0.23468 0.23645 Eigenvalues --- 0.23805 0.24337 0.24554 0.24872 0.24993 Eigenvalues --- 0.24999 0.25013 0.25173 0.25278 0.25757 Eigenvalues --- 0.26461 0.27850 0.28976 0.29588 0.30249 Eigenvalues --- 0.30718 0.32328 0.33066 0.34562 0.34652 Eigenvalues --- 0.34713 0.34752 0.34995 0.35043 0.35337 Eigenvalues --- 0.35466 0.35526 0.35536 0.35579 0.35623 Eigenvalues --- 0.35653 0.35833 0.35932 0.36083 0.36149 Eigenvalues --- 0.37923 0.40261 0.40489 0.42163 0.42795 Eigenvalues --- 0.43211 0.43439 0.43843 0.46079 0.46921 Eigenvalues --- 0.47048 0.47101 0.47236 0.47345 0.47527 Eigenvalues --- 0.48216 0.48562 0.48976 0.50538 0.52240 Eigenvalues --- 0.52560 0.53409 0.54144 0.55857 0.60133 Eigenvalues --- 0.64178 0.65099 1.30121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.76614652D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49949 0.72759 0.01326 -0.13656 -0.04456 RFO-DIIS coefs: -0.01346 -0.01912 -0.02664 Iteration 1 RMS(Cart)= 0.00289916 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27778 0.00003 -0.00024 0.00023 -0.00001 3.27777 R2 3.24738 -0.00004 0.00007 -0.00014 -0.00007 3.24731 R3 2.56428 -0.00003 -0.00000 -0.00004 -0.00005 2.56424 R4 2.54416 0.00005 0.00010 -0.00001 0.00009 2.54425 R5 2.65915 0.00013 0.00016 -0.00001 0.00015 2.65929 R6 1.84691 -0.00003 0.00015 -0.00013 0.00003 1.84693 R7 2.55600 -0.00010 -0.00010 0.00004 -0.00006 2.55594 R8 2.53884 0.00008 -0.00002 0.00003 0.00002 2.53885 R9 2.73826 0.00016 -0.00007 0.00029 0.00022 2.73848 R10 2.48984 -0.00002 0.00001 -0.00002 -0.00001 2.48984 R11 2.56678 0.00007 -0.00007 0.00013 0.00005 2.56683 R12 2.49358 -0.00006 -0.00009 0.00012 0.00003 2.49361 R13 2.45781 0.00003 -0.00002 0.00007 0.00005 2.45787 R14 2.61097 -0.00001 -0.00011 0.00012 0.00001 2.61098 R15 2.18707 0.00015 -0.00005 0.00011 0.00005 2.18713 R16 2.04295 -0.00002 -0.00004 0.00003 -0.00001 2.04293 R17 2.04167 -0.00003 0.00003 -0.00007 -0.00004 2.04163 R18 2.93204 0.00012 -0.00029 0.00047 0.00017 2.93221 R19 2.05930 -0.00009 0.00010 -0.00019 -0.00010 2.05921 R20 2.05854 -0.00004 0.00013 -0.00020 -0.00007 2.05847 R21 2.95357 0.00002 -0.00055 0.00068 0.00012 2.95369 R22 2.88261 0.00007 -0.00021 0.00032 0.00011 2.88272 R23 2.90107 0.00000 0.00002 -0.00001 0.00002 2.90108 R24 2.84782 -0.00008 -0.00035 0.00032 -0.00003 2.84779 R25 2.06322 -0.00003 0.00015 -0.00023 -0.00008 2.06314 R26 2.06226 -0.00000 0.00002 -0.00002 0.00000 2.06226 R27 2.06336 -0.00003 0.00009 -0.00014 -0.00005 2.06330 R28 2.06210 0.00001 -0.00008 0.00010 0.00002 2.06212 R29 2.57679 0.00003 0.00005 -0.00004 0.00002 2.57681 R30 2.03956 0.00001 -0.00004 0.00005 0.00001 2.03957 R31 2.78453 0.00003 0.00000 0.00002 0.00002 2.78455 R32 2.71000 -0.00009 0.00017 -0.00028 -0.00011 2.70989 R33 2.64378 0.00010 -0.00016 0.00027 0.00011 2.64389 R34 2.64227 0.00010 -0.00025 0.00037 0.00013 2.64239 R35 2.61457 -0.00003 0.00012 -0.00015 -0.00003 2.61454 R36 2.04829 -0.00003 0.00002 -0.00006 -0.00003 2.04826 R37 2.64214 0.00008 -0.00024 0.00034 0.00011 2.64225 R38 2.04780 -0.00000 -0.00002 0.00002 -0.00000 2.04780 R39 2.64066 0.00008 -0.00011 0.00019 0.00008 2.64074 R40 2.61629 -0.00002 0.00013 -0.00017 -0.00004 2.61625 R41 2.04802 0.00001 -0.00006 0.00007 0.00001 2.04803 R42 2.04628 -0.00001 0.00002 -0.00003 -0.00001 2.04627 R43 2.63148 0.00003 -0.00005 0.00007 0.00002 2.63150 R44 2.63193 0.00001 -0.00002 0.00005 0.00003 2.63196 R45 2.61470 0.00000 -0.00007 0.00007 0.00000 2.61470 R46 2.04326 0.00001 -0.00000 0.00001 0.00001 2.04327 R47 2.61322 0.00004 -0.00008 0.00010 0.00002 2.61324 R48 2.62508 -0.00005 0.00009 -0.00013 -0.00004 2.62504 R49 2.04673 0.00001 -0.00003 0.00004 0.00001 2.04675 R50 2.61187 0.00001 0.00001 -0.00000 0.00001 2.61188 R51 2.04721 -0.00001 0.00001 -0.00002 -0.00001 2.04720 A1 1.56258 -0.00005 -0.00022 0.00019 -0.00002 1.56255 A2 1.86240 0.00005 0.00054 -0.00054 -0.00001 1.86239 A3 1.90951 0.00008 0.00026 -0.00015 0.00011 1.90962 A4 2.11340 -0.00012 0.00003 -0.00011 -0.00008 2.11332 A5 2.25993 0.00004 -0.00028 0.00026 -0.00002 2.25992 A6 1.79189 -0.00013 -0.00050 0.00032 -0.00018 1.79171 A7 1.78833 -0.00013 -0.00036 0.00017 -0.00019 1.78814 A8 1.96064 -0.00010 -0.00000 -0.00014 -0.00014 1.96050 A9 2.00594 0.00016 0.00054 -0.00031 0.00022 2.00616 A10 2.12487 -0.00009 -0.00026 0.00012 -0.00015 2.12472 A11 2.15235 -0.00007 -0.00027 0.00019 -0.00008 2.15228 A12 1.92911 0.00002 0.00006 -0.00003 0.00003 1.92914 A13 2.14598 -0.00001 0.00022 -0.00025 -0.00003 2.14595 A14 2.20806 -0.00001 -0.00028 0.00028 -0.00000 2.20805 A15 1.96752 0.00001 0.00033 -0.00027 0.00006 1.96759 A16 1.89729 0.00001 -0.00035 0.00051 0.00016 1.89745 A17 1.85702 -0.00001 -0.00020 0.00013 -0.00007 1.85695 A18 1.92675 0.00004 0.00007 0.00018 0.00025 1.92700 A19 1.91608 -0.00004 -0.00016 -0.00008 -0.00024 1.91584 A20 1.89679 -0.00002 0.00030 -0.00048 -0.00018 1.89661 A21 1.91523 -0.00009 -0.00030 0.00007 -0.00023 1.91500 A22 1.92483 -0.00000 0.00005 -0.00020 -0.00016 1.92467 A23 1.86970 0.00006 0.00030 -0.00022 0.00009 1.86978 A24 1.91167 0.00004 -0.00037 0.00049 0.00011 1.91179 A25 1.91401 0.00009 0.00042 -0.00013 0.00029 1.91429 A26 1.92803 -0.00010 -0.00008 -0.00002 -0.00010 1.92794 A27 1.94790 -0.00000 0.00039 -0.00047 -0.00009 1.94782 A28 1.93343 -0.00016 -0.00062 0.00029 -0.00033 1.93310 A29 1.88187 0.00007 -0.00010 0.00037 0.00028 1.88215 A30 1.90748 0.00012 -0.00042 0.00062 0.00020 1.90768 A31 1.90157 -0.00005 0.00037 -0.00042 -0.00006 1.90151 A32 1.89031 0.00001 0.00041 -0.00041 -0.00000 1.89031 A33 1.92346 0.00004 0.00005 0.00009 0.00013 1.92360 A34 1.92603 -0.00002 0.00006 -0.00016 -0.00010 1.92593 A35 1.93382 -0.00002 -0.00001 -0.00001 -0.00003 1.93379 A36 1.89593 -0.00001 -0.00008 0.00005 -0.00002 1.89591 A37 1.89547 0.00000 -0.00006 0.00012 0.00006 1.89553 A38 1.88817 0.00001 0.00004 -0.00008 -0.00004 1.88813 A39 1.98317 0.00008 0.00023 -0.00013 0.00009 1.98326 A40 2.14190 0.00005 0.00022 -0.00006 0.00016 2.14205 A41 2.15773 -0.00013 -0.00045 0.00023 -0.00023 2.15751 A42 1.92816 0.00002 0.00023 -0.00023 -0.00001 1.92815 A43 2.10949 -0.00002 -0.00017 0.00013 -0.00004 2.10945 A44 2.24533 -0.00000 -0.00007 0.00013 0.00006 2.24539 A45 1.99015 0.00004 -0.00022 0.00030 0.00008 1.99022 A46 2.08643 -0.00001 0.00011 -0.00014 -0.00004 2.08639 A47 2.20654 -0.00003 0.00013 -0.00017 -0.00005 2.20649 A48 2.11240 -0.00001 0.00004 -0.00008 -0.00003 2.11237 A49 2.09412 -0.00002 0.00011 -0.00016 -0.00004 2.09407 A50 2.07666 0.00003 -0.00015 0.00023 0.00008 2.07674 A51 2.10760 0.00000 0.00011 -0.00014 -0.00003 2.10757 A52 2.09790 0.00002 -0.00015 0.00024 0.00009 2.09799 A53 2.07755 -0.00002 0.00004 -0.00009 -0.00005 2.07750 A54 2.08962 -0.00005 0.00010 -0.00021 -0.00010 2.08952 A55 2.09937 -0.00000 0.00011 -0.00018 -0.00007 2.09930 A56 2.09416 0.00006 -0.00022 0.00039 0.00017 2.09434 A57 2.09342 -0.00018 0.00004 -0.00023 -0.00019 2.09324 A58 2.09444 0.00010 0.00023 -0.00023 0.00000 2.09444 A59 2.09532 0.00008 -0.00027 0.00045 0.00019 2.09551 A60 2.08982 -0.00004 0.00020 -0.00032 -0.00012 2.08970 A61 2.09388 0.00005 -0.00022 0.00039 0.00016 2.09404 A62 2.09948 -0.00001 0.00002 -0.00006 -0.00004 2.09944 A63 2.10731 -0.00001 0.00000 -0.00001 -0.00001 2.10730 A64 2.08385 0.00001 -0.00011 0.00017 0.00007 2.08391 A65 2.09200 0.00000 0.00011 -0.00016 -0.00006 2.09194 A66 2.10598 0.00002 -0.00002 0.00001 -0.00002 2.10596 A67 2.13512 0.00002 -0.00010 0.00020 0.00011 2.13523 A68 2.04198 -0.00004 0.00012 -0.00020 -0.00008 2.04190 A69 2.09165 0.00002 -0.00009 0.00014 0.00004 2.09169 A70 2.09061 0.00001 0.00009 -0.00006 0.00002 2.09063 A71 2.10092 -0.00003 0.00001 -0.00008 -0.00007 2.10086 A72 2.06802 -0.00001 -0.00006 0.00003 -0.00004 2.06799 A73 2.07451 0.00003 -0.00006 0.00011 0.00005 2.07456 A74 2.14065 -0.00002 0.00012 -0.00014 -0.00001 2.14064 A75 2.06129 0.00001 -0.00009 0.00010 0.00001 2.06129 A76 2.09971 -0.00000 0.00010 -0.00006 0.00003 2.09974 A77 2.12219 -0.00001 -0.00000 -0.00004 -0.00004 2.12215 A78 2.07938 -0.00001 0.00005 -0.00007 -0.00002 2.07936 A79 2.12249 -0.00001 -0.00001 -0.00004 -0.00004 2.12245 A80 2.08132 0.00002 -0.00004 0.00011 0.00006 2.08138 A81 2.07800 -0.00000 -0.00001 0.00002 0.00002 2.07801 A82 2.05376 -0.00003 0.00012 -0.00019 -0.00008 2.05368 A83 2.15143 0.00003 -0.00011 0.00017 0.00006 2.15149 A84 3.13352 0.00071 0.00619 0.00253 0.00872 3.14224 A85 3.13978 0.00014 0.00201 -0.00077 0.00124 3.14102 D1 0.00005 0.00001 0.00117 -0.00204 -0.00087 -0.00082 D2 3.11270 0.00002 0.00055 -0.00065 -0.00010 3.11260 D3 0.00727 -0.00002 -0.00132 0.00212 0.00081 0.00808 D4 -3.11449 -0.00000 -0.00058 0.00093 0.00035 -3.11414 D5 1.27052 -0.00002 0.00114 -0.00011 0.00102 1.27155 D6 -0.83691 -0.00002 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-0.00007 0.00143 D25 3.13394 -0.00002 -0.00004 -0.00028 -0.00032 3.13363 D26 -0.00735 -0.00001 -0.00068 0.00136 0.00069 -0.00667 D27 -3.11970 -0.00001 -0.00006 -0.00004 -0.00010 -3.11980 D28 0.01331 -0.00001 -0.00038 0.00034 -0.00004 0.01326 D29 -3.14043 -0.00000 0.00023 -0.00046 -0.00024 -3.14067 D30 0.92744 -0.00000 -0.00117 -0.00020 -0.00137 0.92607 D31 3.04281 -0.00003 -0.00154 -0.00010 -0.00164 3.04117 D32 -1.12182 -0.00007 -0.00161 0.00010 -0.00151 -1.12333 D33 3.05300 0.00005 -0.00134 0.00040 -0.00094 3.05206 D34 -1.11482 0.00002 -0.00171 0.00050 -0.00121 -1.11603 D35 1.00374 -0.00002 -0.00178 0.00070 -0.00108 1.00267 D36 -1.13944 0.00003 -0.00103 -0.00013 -0.00116 -1.14061 D37 0.97592 -0.00000 -0.00140 -0.00003 -0.00143 0.97449 D38 3.09448 -0.00005 -0.00147 0.00017 -0.00130 3.09318 D39 -1.05526 -0.00005 -0.00037 -0.00030 -0.00067 -1.05592 D40 1.07451 -0.00001 -0.00107 0.00037 -0.00070 1.07382 D41 3.14014 -0.00004 -0.00098 0.00027 -0.00072 3.13942 D42 3.11837 0.00003 0.00022 -0.00057 -0.00035 3.11802 D43 -1.03505 0.00007 -0.00048 0.00010 -0.00038 -1.03543 D44 1.03058 0.00004 -0.00040 -0.00000 -0.00040 1.03017 D45 1.00829 -0.00005 -0.00001 -0.00071 -0.00072 1.00757 D46 3.13806 -0.00000 -0.00071 -0.00004 -0.00075 3.13731 D47 -1.07950 -0.00004 -0.00063 -0.00014 -0.00077 -1.08027 D48 -0.00757 -0.00004 -0.00202 -0.00031 -0.00232 -0.00990 D49 -3.13289 -0.00007 -0.00178 -0.00129 -0.00307 -3.13596 D50 2.06996 -0.00006 -0.00197 -0.00042 -0.00239 2.06757 D51 -1.05535 -0.00009 -0.00174 -0.00140 -0.00314 -1.05849 D52 -2.10454 -0.00001 -0.00221 0.00008 -0.00213 -2.10667 D53 1.05334 -0.00005 -0.00198 -0.00090 -0.00288 1.05046 D54 1.00283 -0.00005 -0.00082 0.00113 0.00031 1.00314 D55 3.09676 -0.00005 -0.00085 0.00115 0.00030 3.09706 D56 -1.09552 -0.00007 -0.00077 0.00093 0.00016 -1.09536 D57 -1.14182 0.00006 -0.00001 0.00065 0.00064 -1.14118 D58 0.95211 0.00007 -0.00004 0.00067 0.00063 0.95274 D59 3.04302 0.00005 0.00004 0.00046 0.00050 3.04351 D60 3.07895 0.00001 -0.00047 0.00103 0.00056 3.07951 D61 -1.11031 0.00001 -0.00050 0.00105 0.00055 -1.10976 D62 0.98060 -0.00001 -0.00042 0.00083 0.00041 0.98101 D63 2.38889 0.00001 0.00095 -0.00106 -0.00011 2.38878 D64 -0.78455 0.00002 0.00028 0.00046 0.00074 -0.78381 D65 -1.74105 -0.00001 0.00074 -0.00104 -0.00030 -1.74135 D66 1.36870 -0.00000 0.00007 0.00048 0.00055 1.36925 D67 0.32840 0.00001 0.00118 -0.00143 -0.00026 0.32814 D68 -2.84505 0.00001 0.00051 0.00009 0.00060 -2.84445 D69 -0.01299 0.00002 0.00125 -0.00186 -0.00061 -0.01360 D70 -3.14145 0.00001 0.00059 -0.00099 -0.00040 3.14133 D71 3.10681 0.00000 0.00043 -0.00055 -0.00011 3.10670 D72 -0.02165 -0.00000 -0.00022 0.00032 0.00010 -0.02156 D73 2.84229 0.00000 -0.00045 0.00082 0.00037 2.84266 D74 -0.30099 0.00000 -0.00039 0.00078 0.00039 -0.30059 D75 -0.31308 0.00001 0.00024 -0.00009 0.00015 -0.31293 D76 2.82682 0.00001 0.00030 -0.00012 0.00018 2.82700 D77 3.12964 -0.00000 0.00009 -0.00007 0.00002 3.12966 D78 -0.02977 0.00000 -0.00004 0.00019 0.00015 -0.02962 D79 -0.01029 -0.00000 0.00003 -0.00003 -0.00001 -0.01029 D80 3.11349 0.00000 -0.00010 0.00023 0.00012 3.11362 D81 -3.13282 -0.00000 -0.00006 0.00002 -0.00004 -3.13286 D82 0.00091 -0.00000 0.00002 -0.00010 -0.00007 0.00083 D83 0.00712 0.00000 -0.00000 -0.00001 -0.00001 0.00710 D84 3.14085 -0.00000 0.00008 -0.00013 -0.00005 3.14080 D85 0.00653 0.00000 -0.00001 0.00006 0.00004 0.00657 D86 3.13906 0.00000 -0.00011 0.00017 0.00006 3.13912 D87 -3.11746 -0.00000 0.00012 -0.00020 -0.00008 -3.11754 D88 0.01507 -0.00000 0.00002 -0.00009 -0.00007 0.01500 D89 3.13862 -0.00001 -0.00016 0.00008 -0.00008 3.13854 D90 0.00050 -0.00001 -0.00002 -0.00004 -0.00007 0.00043 D91 0.00607 -0.00001 -0.00007 -0.00002 -0.00010 0.00597 D92 -3.13206 -0.00000 0.00007 -0.00015 -0.00008 -3.13214 D93 3.14145 0.00001 0.00019 -0.00012 0.00007 3.14151 D94 0.00323 0.00001 0.00006 0.00002 0.00009 0.00332 D95 -0.00362 0.00000 0.00005 0.00000 0.00005 -0.00357 D96 3.14135 0.00000 -0.00007 0.00015 0.00008 3.14143 D97 -0.00025 -0.00000 -0.00004 0.00003 -0.00001 -0.00026 D98 -3.13394 -0.00000 -0.00012 0.00015 0.00003 -3.13392 D99 3.13795 -0.00000 0.00009 -0.00012 -0.00003 3.13792 D100 0.00426 0.00000 0.00000 -0.00000 0.00000 0.00426 D101 -3.12642 -0.00001 0.00011 -0.00034 -0.00022 -3.12665 D102 0.01509 -0.00001 -0.00004 -0.00018 -0.00022 0.01487 D103 -0.00027 0.00003 -0.00011 0.00060 0.00049 0.00022 D104 3.14125 0.00002 -0.00027 0.00076 0.00049 -3.14145 D105 -0.01209 -0.00002 -0.00057 0.00080 0.00023 -0.01186 D106 3.12649 0.00001 0.00009 0.00012 0.00021 3.12669 D107 -3.13796 -0.00005 -0.00035 -0.00015 -0.00049 -3.13846 D108 0.00061 -0.00003 0.00032 -0.00083 -0.00052 0.00009 D109 3.14103 -0.00001 0.00003 -0.00021 -0.00018 3.14085 D110 -0.00015 -0.00001 -0.00015 -0.00002 -0.00017 -0.00031 D111 -0.00049 -0.00000 0.00018 -0.00036 -0.00018 -0.00067 D112 3.14152 -0.00000 0.00000 -0.00017 -0.00017 3.14135 D113 -3.14092 -0.00001 0.00004 -0.00019 -0.00015 -3.14107 D114 0.00055 0.00000 -0.00004 0.00008 0.00004 0.00058 D115 0.00025 -0.00001 0.00022 -0.00038 -0.00016 0.00009 D116 -3.14147 0.00000 0.00014 -0.00012 0.00003 -3.14144 D117 0.00008 0.00001 -0.00002 0.00016 0.00014 0.00022 D118 -3.14107 0.00002 0.00003 0.00016 0.00019 -3.14089 D119 -3.14139 -0.00000 0.00006 -0.00010 -0.00005 -3.14144 D120 0.00064 0.00000 0.00011 -0.00011 -0.00000 0.00064 D121 3.13809 0.00003 0.00040 -0.00022 0.00018 3.13827 D122 -0.00052 0.00001 -0.00025 0.00046 0.00020 -0.00032 D123 -0.00393 0.00003 0.00035 -0.00021 0.00014 -0.00379 D124 3.14064 0.00000 -0.00030 0.00046 0.00016 3.14080 Item Value Threshold Converged? Maximum Force 0.000705 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.017456 0.000006 NO RMS Displacement 0.002900 0.000004 NO Predicted change in Energy=-4.319420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979228 7.923523 6.672930 2 9 0 -1.989490 10.820084 2.821433 3 9 0 2.367300 9.375224 -0.054471 4 8 0 1.083653 8.418710 4.470223 5 7 0 1.126356 11.196683 5.090251 6 7 0 2.142062 10.918490 5.938971 7 7 0 2.705529 12.618759 4.567071 8 7 0 -0.492667 7.382658 6.490094 9 7 0 3.771990 4.259003 11.989525 10 6 0 3.060947 11.794510 5.586529 11 6 0 1.483542 12.209626 4.283178 12 6 0 -0.102043 10.428323 5.116143 13 6 0 -0.055769 9.191838 4.179867 14 6 0 -1.352000 8.340304 4.374105 15 6 0 -1.370898 7.119400 3.443603 16 6 0 -1.479141 7.879431 5.803243 17 6 0 -2.194971 7.224594 8.032840 18 6 0 -0.874988 7.011828 7.764979 19 6 0 2.986829 4.725482 11.278578 20 6 0 0.121047 6.429909 8.681791 21 6 0 -0.114638 6.371053 10.059626 22 6 0 0.818501 5.810691 10.913717 23 6 0 2.014833 5.303872 10.397054 24 6 0 2.265507 5.364356 9.023634 25 6 0 1.323139 5.923866 8.177687 26 6 0 0.069331 9.649599 2.730087 27 6 0 1.178405 9.294644 1.966473 28 6 0 1.283081 9.733940 0.658602 29 6 0 0.320745 10.524784 0.057939 30 6 0 -0.791035 10.886052 0.808310 31 6 0 -0.893132 10.446288 2.114645 32 1 0 4.018660 11.845949 6.085388 33 1 0 0.830577 12.613899 3.523293 34 1 0 0.911265 7.973511 5.323043 35 1 0 -2.208153 8.976594 4.141522 36 1 0 -2.745481 6.996619 8.932754 37 1 0 -1.028244 6.780881 10.474583 38 1 0 0.629036 5.771175 11.979942 39 1 0 3.193317 4.971241 8.624649 40 1 0 1.512133 5.965349 7.112275 41 1 0 1.953180 8.677052 2.399376 42 1 0 0.441294 10.847186 -0.969005 43 1 0 -1.579295 11.503203 0.394330 44 1 0 -0.929324 11.082209 4.841455 45 1 0 -0.240725 10.104890 6.147028 46 1 0 -0.488655 6.500526 3.615592 47 1 0 -2.261761 6.515546 3.627632 48 1 0 -1.379983 7.429654 2.397448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919723 0.000000 3 F 8.714971 5.416647 0.000000 4 O 4.648024 4.234302 4.799534 0.000000 5 N 5.484001 3.872707 5.596948 2.846646 0.000000 6 N 5.977971 5.176722 6.193041 3.086479 1.352544 7 N 7.667877 5.322188 5.656286 4.503362 2.188562 8 N 2.551264 5.245517 7.414922 2.763705 4.373509 9 N 9.342046 12.660819 13.160802 9.003901 10.135618 10 C 7.255929 5.839706 6.176971 4.068397 2.084785 11 C 6.633092 4.016152 5.256431 3.816535 1.343504 12 C 4.120170 2.996936 5.825970 2.421080 1.449142 13 C 4.046059 2.869809 4.882061 1.407237 2.499124 14 C 2.847133 2.994410 5.875078 2.438810 3.848898 15 C 3.696200 3.803264 5.594585 2.960908 5.056873 16 C 1.734520 4.218896 7.165565 2.938652 4.277983 17 C 1.718405 6.334708 9.531219 4.986735 5.955463 18 C 2.539997 6.339051 8.788736 4.083015 5.354676 19 C 8.187386 11.551243 12.265477 7.975946 9.145118 20 C 3.984735 7.620485 9.489089 4.755970 6.052433 21 C 4.699548 8.700597 10.838821 6.072087 7.037149 22 C 6.072156 9.922897 11.636401 6.956342 7.938290 23 C 6.758130 10.190840 11.222055 6.759929 7.979773 24 C 6.291454 9.291785 9.925191 5.608869 7.126374 25 C 4.977276 7.977212 8.987245 4.475142 6.113394 26 C 5.274377 2.370047 3.620733 2.360510 3.013494 27 C 6.427801 3.618492 2.346099 2.654243 3.657657 28 C 7.590588 4.070291 1.346358 4.037085 4.669443 29 C 7.836739 3.614041 2.350002 4.948315 5.140489 30 C 6.925210 2.343782 3.605838 4.797065 4.701904 31 C 5.611960 1.356936 4.059884 3.683408 3.673643 32 H 8.043697 6.914019 6.821242 4.792598 3.126862 33 H 6.814283 3.415137 5.064675 4.308171 2.133388 34 H 4.118328 4.772359 5.744780 0.977355 3.238718 35 H 2.848076 2.277917 6.220935 3.354886 4.116775 36 H 2.453690 7.248355 10.609831 6.049694 6.884511 37 H 4.423182 8.706886 11.363156 6.572286 7.289214 38 H 6.768792 10.780837 12.682185 7.975713 8.783581 39 H 7.115159 9.733846 9.767522 5.796118 7.451203 40 H 4.919328 7.364858 7.982532 3.630842 5.621766 41 H 6.569606 4.507257 2.584628 2.260802 3.777961 42 H 8.868311 4.502985 2.590858 5.991270 6.107868 43 H 7.361707 2.554553 4.506143 5.763531 5.428276 44 H 4.187326 2.296334 6.144235 3.359184 2.073843 45 H 3.540385 3.824822 6.767038 2.721921 2.043943 46 H 4.192277 4.641312 5.467150 2.623352 5.180422 47 H 3.430888 4.387840 6.569920 3.940024 5.960842 48 H 4.591431 3.470775 4.882548 3.368105 5.265305 6 7 8 9 10 6 N 0.000000 7 N 2.256218 0.000000 8 N 4.443831 6.429869 0.000000 9 N 9.144103 11.230123 7.628123 0.000000 10 C 1.317564 1.358308 5.736639 9.914021 0.000000 11 C 2.200530 1.319559 5.663524 11.306511 2.087882 12 C 2.439942 3.603047 3.363986 10.015588 3.477389 13 C 3.302459 4.417972 2.966675 9.998768 4.297268 14 C 4.615661 5.899657 2.476479 10.045243 5.733726 15 C 5.744636 6.937030 3.181463 10.376124 6.788964 16 C 4.729420 6.442112 1.300646 8.885492 5.998934 17 C 6.069515 8.069911 2.302800 7.749498 7.381954 18 C 5.262975 7.381354 1.381671 6.857058 6.565917 19 C 8.220607 10.364713 6.488224 1.157379 9.076126 20 C 5.635151 7.868439 2.467369 5.383616 6.855844 21 C 6.538477 8.783811 3.729318 4.826089 7.714067 22 C 7.251863 9.496872 4.874288 3.505452 8.319471 23 C 7.170399 9.379410 5.086575 2.591392 8.146404 24 C 6.354431 8.525311 4.254397 3.505396 7.334392 25 C 5.534325 7.731050 2.876316 4.826878 6.648198 26 C 4.025325 4.374924 4.426343 11.336022 4.659364 27 C 4.398438 4.488313 5.187613 11.512860 4.785196 28 C 5.479353 5.061785 6.533614 12.828071 5.629495 29 C 6.169177 5.514000 7.204666 13.911644 6.299700 30 C 5.909974 5.418165 6.681726 13.775287 6.204388 31 C 4.905186 4.866660 5.356375 12.552255 5.431980 32 H 2.098389 2.151008 6.358995 9.616727 1.081074 33 H 3.229537 2.145912 6.157821 12.252889 3.146885 34 H 3.250712 5.036785 1.918890 8.150049 4.392105 35 H 5.091773 6.131127 3.316521 10.936586 6.147528 36 H 6.944918 8.965554 3.345263 7.701676 8.242062 37 H 6.909589 9.106074 4.065112 5.630023 8.108701 38 H 8.079444 10.303003 5.830396 3.487823 9.114301 39 H 6.609673 8.671009 4.894664 3.487770 7.470254 40 H 5.129040 7.222888 2.532804 5.639693 6.221402 41 H 4.193860 4.560919 4.938785 10.714392 4.593869 42 H 7.114622 6.238058 8.277282 14.913792 7.122853 43 H 6.703240 6.084073 7.437606 14.682071 6.969621 44 H 3.265694 3.955809 4.073740 10.943189 4.121257 45 H 2.526442 4.182848 2.755306 9.187548 3.751002 46 H 5.642444 6.967130 3.006815 9.659207 6.671622 47 H 6.642429 7.925006 3.474949 10.555538 7.748287 48 H 6.092550 6.951653 4.187994 11.340361 6.996003 11 12 13 14 15 11 C 0.000000 12 C 2.526055 0.000000 13 C 3.389277 1.551660 0.000000 14 C 4.797940 2.544177 1.563027 0.000000 15 C 5.896025 3.918718 2.562547 1.535187 0.000000 16 C 5.462479 2.977474 2.526608 1.506984 2.481384 17 C 7.241683 4.811585 4.826140 3.916854 4.663825 18 C 6.686008 4.391607 4.275112 3.672930 4.351068 19 C 10.354125 8.946459 8.921739 8.919872 9.279411 20 C 7.389812 5.361989 5.284584 4.937169 5.489983 21 C 8.367226 6.395281 6.521645 6.142814 6.775691 22 C 9.238653 7.468721 7.585594 7.340064 7.893592 23 C 9.238571 7.656969 7.619520 7.538660 7.944168 24 C 8.363081 6.820377 6.595455 6.600056 6.887697 25 C 7.396196 5.629771 5.344492 5.240494 5.576620 26 C 3.311469 2.515759 1.525470 2.537170 2.997544 27 C 3.735954 3.584020 2.536311 3.620830 3.662314 28 C 4.393946 4.719153 3.806009 4.763491 4.651414 29 C 4.695044 5.076759 4.348426 5.118528 5.091269 30 C 4.358928 4.386531 3.844265 4.417059 4.633430 31 C 3.668852 3.104051 2.557335 3.122641 3.614218 32 H 3.131620 4.464224 5.222671 6.637924 7.639805 33 H 1.080381 2.860716 3.595442 4.873515 5.919659 34 H 4.399261 2.663776 1.930370 2.481409 3.077348 35 H 4.909295 2.737353 2.163459 1.091767 2.153429 36 H 8.165699 5.773290 5.885870 4.952631 5.659977 37 H 8.608940 6.547867 6.810424 6.304954 7.047460 38 H 10.070949 8.326778 8.544651 8.268838 8.870543 39 H 8.611964 7.276589 6.937297 7.076554 7.231174 40 H 6.855334 5.148615 4.633310 4.619658 4.806543 41 H 4.030924 3.830368 2.733319 3.864865 3.816567 42 H 5.525211 6.123699 5.431219 6.168403 6.054051 43 H 5.000314 5.062920 4.689758 5.088635 5.344083 44 H 2.721151 1.089685 2.185017 2.813381 4.225262 45 H 3.298022 1.089296 2.176601 2.737143 4.183175 46 H 6.076929 4.222406 2.783695 2.169214 1.091301 47 H 6.846867 4.710612 3.511966 2.171319 1.091854 48 H 5.882507 4.244579 2.834758 2.176521 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431528 0.000000 18 C 2.228485 1.363589 0.000000 19 C 7.737673 6.605410 5.699683 0.000000 20 C 3.598299 2.533102 1.473520 4.226237 0.000000 21 C 4.717402 3.027240 2.500826 3.716564 1.399086 22 C 5.972922 4.402226 3.771629 2.452030 2.418960 23 C 6.320163 5.196262 4.265677 1.434014 2.792223 24 C 5.542465 4.933359 3.763122 2.452190 2.418877 25 C 4.161129 3.753661 2.487117 3.717461 1.398294 26 C 3.869825 6.255150 5.761919 10.287634 6.766968 27 C 4.877108 7.243313 6.561276 10.529147 7.377006 28 C 6.126696 8.530712 7.909978 11.864708 8.754342 29 C 6.576169 8.989946 8.553894 12.909014 9.548754 30 C 5.870487 8.220167 7.963159 12.722083 9.092899 31 C 4.531877 6.862880 6.612270 11.478649 7.764487 32 H 6.785182 7.984905 7.080787 8.873271 7.160041 33 H 5.740049 7.650789 7.230771 11.270359 8.084261 34 H 2.439977 4.189580 3.174679 7.094086 3.779992 35 H 2.120504 4.267556 4.332098 9.797824 5.703053 36 H 3.489530 1.079296 2.205147 6.596994 2.932767 37 H 4.819911 2.742307 2.723744 4.581690 2.158276 38 H 6.858627 5.066267 4.644052 2.672933 3.401438 39 H 6.184640 5.870391 4.631861 2.673270 3.401444 40 H 3.784838 4.021910 2.686910 4.590215 2.148096 41 H 4.899320 7.145118 6.289770 9.773616 6.919184 42 H 7.639305 10.055162 9.629385 13.926891 10.618511 43 H 6.511381 8.776809 8.659963 13.610799 9.864658 44 H 3.388970 5.164106 5.011780 9.858031 6.123345 45 H 2.569928 3.958720 3.547828 8.104809 4.478994 46 H 2.769162 4.790393 4.198583 8.599484 5.103244 47 H 2.684391 4.462405 4.391705 9.449286 5.588348 48 H 3.436797 5.697710 5.407401 10.259438 6.538008 21 22 23 24 25 21 C 0.000000 22 C 1.383555 0.000000 23 C 2.405698 1.398219 0.000000 24 C 2.784207 2.421870 1.397418 0.000000 25 C 2.410161 2.784480 2.405914 1.384462 0.000000 26 C 8.031491 9.070296 9.025115 7.924344 6.717847 27 C 8.701637 9.608363 9.364859 8.150613 7.068400 28 C 10.081760 10.989772 10.723731 9.488529 8.429407 29 C 10.838671 11.845605 11.705775 10.525959 9.386349 30 C 10.316472 11.422309 11.444546 10.359688 9.132401 31 C 8.963053 10.091685 10.173446 9.139866 7.881918 32 H 7.928002 8.365293 8.087309 7.329249 6.834810 33 H 9.087916 10.045007 10.103839 9.212419 8.164714 34 H 5.104466 5.995167 5.838700 4.726102 3.538316 35 H 6.796735 8.065122 8.393699 7.543004 6.170883 36 H 2.929591 4.246481 5.260243 5.270914 4.274879 37 H 1.083893 2.131800 3.383472 3.867892 3.396941 38 H 2.144881 1.083648 2.155073 3.403423 3.868105 39 H 3.867972 3.403566 2.154272 1.083772 2.145888 40 H 3.390849 3.867299 3.388219 2.140574 1.082839 41 H 8.262745 9.055249 8.680150 7.412982 6.431630 42 H 11.915349 12.911532 12.743299 11.543051 10.424908 43 H 11.040930 12.198837 12.304631 11.266447 10.006686 44 H 7.077289 8.228983 8.539433 7.771191 6.543129 45 H 5.409793 6.502571 6.797061 6.085123 4.904101 46 H 6.456178 7.446285 7.327187 6.174400 4.942454 47 H 6.782445 7.941780 8.098301 7.137103 5.822765 48 H 7.837775 8.943221 8.946364 7.839732 6.556327 26 27 28 29 30 26 C 0.000000 27 C 1.392532 0.000000 28 C 2.402364 1.383641 0.000000 29 C 2.823037 2.427205 1.382867 0.000000 30 C 2.441777 2.784351 2.377337 1.389110 0.000000 31 C 1.392773 2.374764 2.713560 2.389498 1.382146 32 H 5.628428 5.616197 6.433815 7.193760 7.204312 33 H 3.161606 3.682680 4.087222 4.078359 3.603639 34 H 3.200241 3.617088 4.999437 5.880394 5.635915 35 H 2.762610 4.037421 4.989290 5.046570 4.094454 36 H 7.309894 8.319067 9.601241 10.030556 9.217057 37 H 8.331352 9.142005 10.507915 11.150922 10.504549 38 H 10.045658 10.629497 12.012660 12.838458 12.368667 39 H 8.148140 8.190421 9.475769 10.605755 10.580889 40 H 5.904146 6.137985 7.476940 8.483603 8.322132 41 H 2.145718 1.081250 2.143907 3.400189 3.865474 42 H 3.905875 3.401580 2.144069 1.083092 2.163098 43 H 3.407283 3.867075 3.375401 2.163473 1.083332 44 H 2.739992 3.987911 4.920247 4.975482 4.040280 45 H 3.461057 4.488594 5.708101 6.129321 5.423557 46 H 3.318452 3.647709 4.726289 5.432005 5.215851 47 H 4.007725 4.724149 5.633747 5.957016 5.404900 48 H 2.671949 3.195196 3.927496 4.236226 3.849534 31 32 33 34 35 31 C 0.000000 32 H 6.469277 0.000000 33 H 3.107089 4.161484 0.000000 34 H 4.434444 5.023231 4.977832 0.000000 35 H 2.827987 7.126360 4.779757 3.483236 0.000000 36 H 7.862444 8.796426 8.579295 5.230308 5.211999 37 H 9.129185 8.389946 9.262816 5.632267 6.805954 38 H 11.022602 9.118015 10.880184 7.017424 8.931135 39 H 9.436914 7.375002 9.487708 5.012184 8.081903 40 H 7.130246 6.474460 7.586075 2.755922 5.633249 41 H 3.363445 5.281552 4.245256 3.182513 4.521227 42 H 3.383831 7.972424 4.842888 6.933163 6.052782 43 H 2.132457 7.990163 4.102626 6.553917 4.562967 44 H 2.800214 5.158799 2.679716 3.644681 2.561040 45 H 4.099061 4.601896 3.785077 2.559064 3.027520 46 H 4.240929 7.415479 6.254776 2.654214 3.060096 47 H 4.428658 8.596363 6.838374 3.881775 2.514699 48 H 3.068727 7.889861 5.747217 3.755623 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.317905 0.000000 38 H 4.708973 2.456051 0.000000 39 H 6.282229 4.951629 4.298072 0.000000 40 H 4.743937 4.292286 4.950933 2.470203 0.000000 41 H 8.221089 8.814382 10.098749 7.350170 5.455207 42 H 11.091765 12.233156 13.909578 11.581820 9.501901 43 H 9.724915 11.145200 13.113324 11.540472 9.238806 44 H 6.060462 7.088254 9.032915 8.285690 6.107339 45 H 4.867794 5.513343 7.318500 6.654743 4.597826 46 H 5.797550 6.885893 8.470156 6.402053 4.064033 47 H 5.348807 6.962234 8.869716 7.557310 5.166017 48 H 6.690466 8.110780 9.930302 8.107829 5.721723 41 42 43 44 45 41 H 0.000000 42 H 4.282671 0.000000 43 H 4.948305 2.524246 0.000000 44 H 4.478545 5.974553 4.514047 0.000000 45 H 4.571306 7.187078 6.069644 1.770266 0.000000 46 H 3.489844 6.385671 6.049198 4.763271 4.411471 47 H 4.893512 6.870130 5.983037 4.909498 4.828595 48 H 3.558930 5.131236 4.543788 4.417853 4.744908 46 47 48 46 H 0.000000 47 H 1.773211 0.000000 48 H 1.772461 1.768186 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298608 0.0724799 0.0654908 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5184387996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.001041 0.000166 -0.000557 Rot= 1.000000 -0.000016 -0.000008 -0.000031 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841687 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048443 -0.000099146 -0.000028100 2 9 0.000020968 -0.000002760 0.000004413 3 9 0.000015628 -0.000007331 -0.000002838 4 8 0.000011040 -0.000044758 0.000051603 5 7 0.000113276 0.000033350 -0.000008161 6 7 -0.000012752 -0.000055156 0.000036475 7 7 0.000010755 0.000061577 -0.000063501 8 7 0.000032996 -0.000062737 -0.000011133 9 7 0.000019987 -0.000055621 0.000067500 10 6 -0.000099599 -0.000040268 -0.000001150 11 6 0.000040472 0.000044661 -0.000005434 12 6 -0.000032252 0.000009231 0.000034325 13 6 0.000044558 -0.000000447 -0.000019471 14 6 -0.000103324 -0.000024636 -0.000015834 15 6 0.000029978 -0.000004670 -0.000005860 16 6 0.000017605 0.000144276 0.000032054 17 6 0.000024641 0.000105869 0.000018906 18 6 -0.000024163 -0.000043316 -0.000042943 19 6 -0.000014632 0.000089609 -0.000121743 20 6 -0.000021268 -0.000004004 0.000000605 21 6 -0.000022508 0.000014417 0.000030390 22 6 -0.000012530 -0.000005323 0.000046738 23 6 -0.000024706 -0.000025530 0.000028246 24 6 0.000054675 -0.000025825 -0.000020018 25 6 0.000038074 -0.000007029 -0.000011125 26 6 -0.000039367 0.000039354 0.000013551 27 6 -0.000008520 0.000023910 -0.000012835 28 6 0.000026271 -0.000005537 0.000000140 29 6 -0.000047442 0.000006161 0.000027296 30 6 -0.000001710 0.000013030 -0.000021598 31 6 0.000017770 -0.000023820 0.000010482 32 1 -0.000007576 -0.000006884 -0.000003613 33 1 -0.000006439 -0.000007606 0.000017931 34 1 0.000026719 -0.000001890 -0.000008057 35 1 -0.000001548 -0.000040873 0.000016701 36 1 0.000000304 0.000010798 0.000002466 37 1 0.000010651 -0.000009362 -0.000002271 38 1 -0.000011062 0.000002854 -0.000007567 39 1 -0.000005452 -0.000000945 -0.000009326 40 1 -0.000002478 -0.000004494 0.000009943 41 1 0.000003848 -0.000010141 -0.000007941 42 1 0.000001388 0.000003470 -0.000007890 43 1 0.000009433 0.000000144 -0.000000836 44 1 0.000010652 -0.000014933 0.000009376 45 1 -0.000019903 0.000017712 -0.000017279 46 1 -0.000010554 -0.000009397 -0.000005616 47 1 0.000004213 0.000014665 -0.000003025 48 1 -0.000007676 0.000009352 0.000006025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144276 RMS 0.000035397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077603 RMS 0.000021080 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= -3.99D-06 DEPred=-4.32D-06 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.7115D-01 3.8142D-02 Trust test= 9.24D-01 RLast= 1.27D-02 DXMaxT set to 1.02D-01 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00304 0.00348 0.00734 0.00923 Eigenvalues --- 0.01068 0.01115 0.01297 0.01566 0.01579 Eigenvalues --- 0.01730 0.01811 0.01870 0.02014 0.02121 Eigenvalues --- 0.02128 0.02177 0.02183 0.02212 0.02213 Eigenvalues --- 0.02221 0.02228 0.02237 0.02242 0.02245 Eigenvalues --- 0.02255 0.02263 0.02273 0.02283 0.02296 Eigenvalues --- 0.02302 0.02386 0.02479 0.02527 0.02571 Eigenvalues --- 0.03018 0.03597 0.04417 0.04572 0.05103 Eigenvalues --- 0.05377 0.05551 0.05613 0.05752 0.05879 Eigenvalues --- 0.06894 0.08030 0.08548 0.09569 0.12743 Eigenvalues --- 0.15677 0.15963 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16015 0.16020 0.16048 0.16376 0.17556 Eigenvalues --- 0.18670 0.19280 0.20761 0.21969 0.22038 Eigenvalues --- 0.22342 0.22910 0.22970 0.23437 0.23652 Eigenvalues --- 0.23828 0.24229 0.24610 0.24933 0.24994 Eigenvalues --- 0.25000 0.25012 0.25186 0.25546 0.25884 Eigenvalues --- 0.26192 0.27736 0.28979 0.29575 0.30134 Eigenvalues --- 0.30714 0.32831 0.33608 0.34560 0.34678 Eigenvalues --- 0.34692 0.34717 0.34963 0.35029 0.35407 Eigenvalues --- 0.35481 0.35533 0.35551 0.35579 0.35618 Eigenvalues --- 0.35656 0.35838 0.35925 0.36100 0.36350 Eigenvalues --- 0.38429 0.40013 0.40379 0.42186 0.42794 Eigenvalues --- 0.43284 0.43484 0.44357 0.46081 0.46445 Eigenvalues --- 0.46979 0.47084 0.47210 0.47327 0.47504 Eigenvalues --- 0.48242 0.48526 0.48586 0.50551 0.52355 Eigenvalues --- 0.52547 0.53325 0.54114 0.55971 0.60198 Eigenvalues --- 0.64564 0.65325 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.20634883D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79511 0.10733 0.33888 -0.07727 -0.09477 RFO-DIIS coefs: -0.02601 -0.00699 -0.01926 -0.01701 Iteration 1 RMS(Cart)= 0.00135758 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000118 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 3.27777 0.00001 -0.00025 0.00021 -0.00004 3.27773 R2 3.24731 -0.00001 0.00007 -0.00010 -0.00004 3.24728 R3 2.56424 -0.00002 0.00004 -0.00004 -0.00000 2.56423 R4 2.54425 0.00002 0.00001 -0.00001 -0.00000 2.54425 R5 2.65929 0.00007 -0.00004 0.00009 0.00005 2.65935 R6 1.84693 -0.00001 0.00012 -0.00013 -0.00002 1.84692 R7 2.55594 -0.00005 -0.00003 -0.00006 -0.00008 2.55585 R8 2.53885 0.00004 -0.00003 0.00009 0.00006 2.53892 R9 2.73848 0.00004 -0.00015 0.00024 0.00009 2.73857 R10 2.48984 -0.00002 0.00004 -0.00005 -0.00001 2.48983 R11 2.56683 0.00005 -0.00009 0.00015 0.00006 2.56689 R12 2.49361 -0.00004 -0.00003 -0.00001 -0.00004 2.49357 R13 2.45787 0.00004 0.00003 0.00005 0.00008 2.45794 R14 2.61098 -0.00000 -0.00007 0.00006 -0.00002 2.61096 R15 2.18713 0.00008 -0.00006 0.00010 0.00005 2.18717 R16 2.04293 -0.00001 -0.00000 -0.00001 -0.00001 2.04292 R17 2.04163 -0.00001 0.00004 -0.00007 -0.00003 2.04160 R18 2.93221 0.00003 -0.00025 0.00037 0.00011 2.93232 R19 2.05921 -0.00002 0.00009 -0.00015 -0.00006 2.05915 R20 2.05847 -0.00002 0.00011 -0.00015 -0.00004 2.05843 R21 2.95369 0.00007 -0.00029 0.00050 0.00021 2.95390 R22 2.88272 0.00001 -0.00011 0.00023 0.00012 2.88284 R23 2.90108 -0.00000 0.00001 -0.00000 0.00001 2.90109 R24 2.84779 -0.00002 -0.00011 0.00007 -0.00004 2.84774 R25 2.06314 -0.00003 0.00011 -0.00019 -0.00008 2.06306 R26 2.06226 -0.00000 0.00001 -0.00002 -0.00000 2.06226 R27 2.06330 -0.00001 0.00006 -0.00011 -0.00005 2.06326 R28 2.06212 -0.00000 -0.00004 0.00005 0.00001 2.06213 R29 2.57681 0.00001 0.00002 0.00000 0.00002 2.57683 R30 2.03957 -0.00000 -0.00002 0.00003 0.00001 2.03958 R31 2.78455 0.00003 -0.00002 0.00006 0.00004 2.78459 R32 2.70989 -0.00004 0.00014 -0.00024 -0.00010 2.70979 R33 2.64389 0.00003 -0.00012 0.00021 0.00009 2.64398 R34 2.64239 0.00005 -0.00017 0.00029 0.00012 2.64251 R35 2.61454 0.00000 0.00005 -0.00008 -0.00003 2.61451 R36 2.04826 -0.00001 0.00003 -0.00006 -0.00003 2.04823 R37 2.64225 0.00004 -0.00015 0.00025 0.00011 2.64236 R38 2.04780 -0.00001 -0.00000 0.00000 -0.00000 2.04780 R39 2.64074 0.00002 -0.00009 0.00014 0.00006 2.64079 R40 2.61625 -0.00000 0.00007 -0.00010 -0.00003 2.61622 R41 2.04803 -0.00000 -0.00002 0.00004 0.00001 2.04805 R42 2.04627 -0.00001 0.00002 -0.00004 -0.00002 2.04625 R43 2.63150 0.00002 -0.00005 0.00007 0.00002 2.63152 R44 2.63196 -0.00003 0.00000 -0.00002 -0.00002 2.63194 R45 2.61470 -0.00000 -0.00001 0.00004 0.00003 2.61473 R46 2.04327 0.00001 -0.00001 0.00002 0.00001 2.04327 R47 2.61324 0.00002 -0.00006 0.00010 0.00004 2.61328 R48 2.62504 -0.00002 0.00008 -0.00011 -0.00004 2.62500 R49 2.04675 0.00001 -0.00003 0.00004 0.00002 2.04677 R50 2.61188 0.00001 -0.00002 0.00002 -0.00001 2.61187 R51 2.04720 -0.00001 0.00002 -0.00003 -0.00001 2.04719 A1 1.56255 -0.00002 -0.00002 0.00001 -0.00001 1.56254 A2 1.86239 0.00005 0.00016 -0.00001 0.00015 1.86254 A3 1.90962 0.00005 0.00003 0.00007 0.00010 1.90971 A4 2.11332 -0.00005 0.00033 -0.00032 0.00001 2.11333 A5 2.25992 0.00001 -0.00033 0.00025 -0.00008 2.25983 A6 1.79171 -0.00007 -0.00006 -0.00008 -0.00014 1.79157 A7 1.78814 -0.00006 -0.00000 -0.00012 -0.00012 1.78802 A8 1.96050 -0.00003 0.00008 -0.00019 -0.00011 1.96039 A9 2.00616 0.00008 0.00004 0.00012 0.00016 2.00632 A10 2.12472 -0.00004 -0.00002 -0.00010 -0.00012 2.12460 A11 2.15228 -0.00003 -0.00002 -0.00002 -0.00004 2.15224 A12 1.92914 0.00000 -0.00000 0.00001 0.00000 1.92915 A13 2.14595 -0.00002 0.00014 -0.00022 -0.00008 2.14587 A14 2.20805 0.00001 -0.00013 0.00021 0.00007 2.20813 A15 1.96759 -0.00001 0.00015 -0.00014 0.00001 1.96759 A16 1.89745 0.00000 -0.00038 0.00040 0.00001 1.89746 A17 1.85695 0.00001 0.00011 0.00008 0.00019 1.85714 A18 1.92700 0.00001 -0.00012 0.00013 0.00001 1.92701 A19 1.91584 0.00000 0.00004 -0.00008 -0.00005 1.91579 A20 1.89661 -0.00001 0.00022 -0.00040 -0.00017 1.89644 A21 1.91500 0.00001 -0.00004 0.00005 0.00001 1.91501 A22 1.92467 -0.00001 0.00018 -0.00028 -0.00010 1.92457 A23 1.86978 0.00002 0.00010 0.00009 0.00018 1.86997 A24 1.91179 0.00001 -0.00022 0.00025 0.00004 1.91183 A25 1.91429 -0.00003 0.00007 -0.00019 -0.00011 1.91418 A26 1.92794 0.00000 -0.00009 0.00007 -0.00002 1.92792 A27 1.94782 -0.00001 0.00020 -0.00030 -0.00010 1.94772 A28 1.93310 -0.00004 -0.00002 -0.00029 -0.00031 1.93279 A29 1.88215 0.00003 -0.00025 0.00054 0.00029 1.88244 A30 1.90768 0.00004 -0.00033 0.00053 0.00019 1.90788 A31 1.90151 -0.00002 0.00017 -0.00021 -0.00004 1.90147 A32 1.89031 -0.00001 0.00024 -0.00027 -0.00003 1.89028 A33 1.92360 0.00003 -0.00009 0.00020 0.00011 1.92371 A34 1.92593 -0.00001 0.00008 -0.00016 -0.00008 1.92585 A35 1.93379 -0.00002 0.00006 -0.00010 -0.00004 1.93374 A36 1.89591 -0.00000 -0.00004 0.00004 -0.00000 1.89591 A37 1.89553 0.00000 -0.00007 0.00011 0.00004 1.89557 A38 1.88813 0.00000 0.00006 -0.00009 -0.00003 1.88810 A39 1.98326 0.00002 0.00003 0.00004 0.00007 1.98333 A40 2.14205 -0.00001 0.00032 -0.00012 0.00020 2.14225 A41 2.15751 -0.00001 -0.00035 0.00008 -0.00028 2.15723 A42 1.92815 0.00002 0.00005 -0.00006 -0.00001 1.92814 A43 2.10945 -0.00001 -0.00007 0.00003 -0.00004 2.10940 A44 2.24539 -0.00001 0.00000 0.00003 0.00003 2.24542 A45 1.99022 0.00000 -0.00013 0.00020 0.00007 1.99030 A46 2.08639 0.00001 0.00006 -0.00008 -0.00002 2.08637 A47 2.20649 -0.00001 0.00008 -0.00013 -0.00005 2.20645 A48 2.11237 -0.00000 0.00002 -0.00004 -0.00002 2.11235 A49 2.09407 0.00000 0.00007 -0.00010 -0.00003 2.09404 A50 2.07674 0.00000 -0.00009 0.00014 0.00006 2.07680 A51 2.10757 -0.00000 0.00006 -0.00009 -0.00003 2.10753 A52 2.09799 0.00001 -0.00010 0.00016 0.00006 2.09805 A53 2.07750 -0.00000 0.00004 -0.00006 -0.00002 2.07748 A54 2.08952 -0.00001 0.00009 -0.00016 -0.00007 2.08945 A55 2.09930 -0.00001 0.00008 -0.00014 -0.00005 2.09924 A56 2.09434 0.00002 -0.00017 0.00030 0.00012 2.09446 A57 2.09324 -0.00000 0.00009 -0.00014 -0.00005 2.09318 A58 2.09444 -0.00003 0.00012 -0.00021 -0.00009 2.09434 A59 2.09551 0.00003 -0.00020 0.00035 0.00015 2.09565 A60 2.08970 -0.00003 0.00015 -0.00026 -0.00011 2.08959 A61 2.09404 0.00002 -0.00018 0.00030 0.00012 2.09416 A62 2.09944 0.00000 0.00002 -0.00004 -0.00001 2.09943 A63 2.10730 0.00001 -0.00001 0.00002 0.00001 2.10731 A64 2.08391 -0.00000 -0.00005 0.00007 0.00003 2.08394 A65 2.09194 -0.00001 0.00006 -0.00010 -0.00003 2.09191 A66 2.10596 0.00003 -0.00000 0.00007 0.00007 2.10603 A67 2.13523 -0.00002 -0.00009 0.00008 -0.00001 2.13522 A68 2.04190 -0.00001 0.00009 -0.00015 -0.00006 2.04184 A69 2.09169 0.00001 -0.00007 0.00012 0.00004 2.09174 A70 2.09063 0.00000 -0.00000 -0.00001 -0.00001 2.09062 A71 2.10086 -0.00001 0.00007 -0.00011 -0.00003 2.10082 A72 2.06799 -0.00000 -0.00002 0.00002 0.00000 2.06799 A73 2.07456 0.00002 -0.00006 0.00011 0.00005 2.07461 A74 2.14064 -0.00002 0.00008 -0.00013 -0.00006 2.14058 A75 2.06129 0.00001 -0.00005 0.00009 0.00004 2.06133 A76 2.09974 -0.00000 0.00004 -0.00007 -0.00003 2.09971 A77 2.12215 -0.00000 0.00001 -0.00003 -0.00001 2.12214 A78 2.07936 -0.00001 0.00003 -0.00007 -0.00004 2.07932 A79 2.12245 -0.00000 0.00002 -0.00003 -0.00001 2.12244 A80 2.08138 0.00001 -0.00005 0.00010 0.00005 2.08143 A81 2.07801 -0.00002 -0.00002 -0.00003 -0.00005 2.07797 A82 2.05368 0.00001 0.00009 -0.00011 -0.00002 2.05366 A83 2.15149 0.00002 -0.00007 0.00014 0.00007 2.15155 A84 3.14224 -0.00007 0.00031 -0.00109 -0.00078 3.14146 A85 3.14102 0.00006 0.00046 0.00155 0.00201 3.14304 D1 -0.00082 0.00006 0.00088 0.00060 0.00148 0.00066 D2 3.11260 0.00004 0.00034 0.00064 0.00098 3.11357 D3 0.00808 -0.00006 -0.00089 -0.00065 -0.00154 0.00654 D4 -3.11414 -0.00002 -0.00036 -0.00013 -0.00049 -3.11463 D5 1.27155 0.00001 0.00139 -0.00061 0.00078 1.27232 D6 -0.83578 -0.00000 0.00157 -0.00078 0.00079 -0.83499 D7 -2.93463 -0.00001 0.00151 -0.00076 0.00075 -2.93388 D8 0.00108 -0.00000 -0.00012 0.00002 -0.00010 0.00099 D9 3.11761 0.00000 0.00058 0.00002 0.00061 3.11822 D10 -0.00166 0.00000 0.00014 0.00003 0.00017 -0.00149 D11 -3.13426 0.00001 -0.00026 0.00037 0.00011 -3.13415 D12 -3.11544 -0.00000 -0.00066 0.00004 -0.00062 -3.11605 D13 0.03515 0.00000 -0.00106 0.00038 -0.00067 0.03448 D14 -1.56169 0.00001 0.00037 0.00082 0.00118 -1.56051 D15 2.57888 0.00000 0.00070 0.00046 0.00116 2.58004 D16 0.53913 0.00001 0.00057 0.00068 0.00125 0.54038 D17 1.54926 0.00001 0.00124 0.00081 0.00205 1.55131 D18 -0.59335 0.00001 0.00157 0.00045 0.00202 -0.59133 D19 -2.63310 0.00002 0.00144 0.00068 0.00212 -2.63098 D20 -0.00019 -0.00000 0.00006 -0.00007 -0.00001 -0.00020 D21 3.13423 0.00000 0.00007 0.00005 0.00012 3.13435 D22 -0.00076 0.00000 0.00002 0.00008 0.00010 -0.00066 D23 -3.13506 -0.00000 0.00001 -0.00004 -0.00002 -3.13508 D24 0.00143 -0.00000 -0.00010 -0.00006 -0.00016 0.00127 D25 3.13363 -0.00001 0.00032 -0.00042 -0.00010 3.13353 D26 -0.00667 -0.00004 -0.00062 -0.00037 -0.00099 -0.00766 D27 -3.11980 -0.00002 -0.00008 -0.00041 -0.00049 -3.12029 D28 0.01326 -0.00001 -0.00010 -0.00015 -0.00024 0.01302 D29 -3.14067 0.00000 0.00024 -0.00002 0.00022 -3.14045 D30 0.92607 0.00001 0.00081 -0.00033 0.00048 0.92655 D31 3.04117 0.00001 0.00088 -0.00049 0.00039 3.04155 D32 -1.12333 -0.00000 0.00068 -0.00036 0.00032 -1.12300 D33 3.05206 0.00001 0.00033 0.00017 0.00051 3.05257 D34 -1.11603 0.00001 0.00040 0.00002 0.00041 -1.11561 D35 1.00267 -0.00000 0.00020 0.00015 0.00035 1.00302 D36 -1.14061 -0.00000 0.00056 -0.00029 0.00027 -1.14034 D37 0.97449 -0.00000 0.00062 -0.00044 0.00018 0.97467 D38 3.09318 -0.00001 0.00042 -0.00031 0.00011 3.09329 D39 -1.05592 -0.00001 0.00060 -0.00008 0.00052 -1.05540 D40 1.07382 0.00001 0.00030 0.00018 0.00048 1.07430 D41 3.13942 -0.00001 0.00044 0.00001 0.00045 3.13986 D42 3.11802 -0.00002 0.00068 -0.00013 0.00055 3.11857 D43 -1.03543 0.00000 0.00037 0.00014 0.00051 -1.03492 D44 1.03017 -0.00001 0.00051 -0.00003 0.00048 1.03065 D45 1.00757 0.00001 0.00078 -0.00010 0.00067 1.00825 D46 3.13731 0.00003 0.00047 0.00016 0.00064 3.13794 D47 -1.08027 0.00001 0.00061 -0.00001 0.00060 -1.07967 D48 -0.00990 0.00000 0.00022 0.00030 0.00053 -0.00937 D49 -3.13596 0.00000 0.00054 -0.00017 0.00037 -3.13558 D50 2.06757 0.00000 0.00027 0.00031 0.00058 2.06815 D51 -1.05849 0.00001 0.00059 -0.00016 0.00043 -1.05807 D52 -2.10667 0.00000 -0.00001 0.00055 0.00054 -2.10612 D53 1.05046 0.00000 0.00031 0.00008 0.00039 1.05085 D54 1.00314 -0.00001 -0.00056 0.00068 0.00012 1.00326 D55 3.09706 -0.00001 -0.00062 0.00076 0.00014 3.09719 D56 -1.09536 -0.00002 -0.00045 0.00047 0.00002 -1.09533 D57 -1.14118 0.00001 -0.00044 0.00088 0.00044 -1.14073 D58 0.95274 0.00002 -0.00050 0.00096 0.00046 0.95320 D59 3.04351 0.00000 -0.00033 0.00067 0.00035 3.04386 D60 3.07951 0.00001 -0.00064 0.00103 0.00039 3.07990 D61 -1.10976 0.00001 -0.00069 0.00110 0.00041 -1.10935 D62 0.98101 0.00000 -0.00053 0.00082 0.00029 0.98131 D63 2.38878 0.00001 -0.00078 -0.00002 -0.00080 2.38798 D64 -0.78381 -0.00001 -0.00137 0.00003 -0.00135 -0.78516 D65 -1.74135 0.00001 -0.00078 -0.00023 -0.00101 -1.74235 D66 1.36925 -0.00002 -0.00137 -0.00018 -0.00155 1.36770 D67 0.32814 0.00001 -0.00062 -0.00034 -0.00096 0.32718 D68 -2.84445 -0.00002 -0.00121 -0.00029 -0.00151 -2.84595 D69 -0.01360 0.00005 0.00075 0.00059 0.00134 -0.01226 D70 3.14133 0.00004 0.00039 0.00046 0.00085 -3.14101 D71 3.10670 0.00001 0.00017 0.00002 0.00019 3.10688 D72 -0.02156 -0.00001 -0.00019 -0.00011 -0.00031 -0.02187 D73 2.84266 -0.00001 -0.00023 0.00032 0.00009 2.84275 D74 -0.30059 -0.00000 -0.00020 0.00033 0.00012 -0.30047 D75 -0.31293 0.00001 0.00015 0.00046 0.00061 -0.31232 D76 2.82700 0.00001 0.00018 0.00047 0.00064 2.82764 D77 3.12966 0.00000 0.00005 -0.00005 -0.00000 3.12966 D78 -0.02962 0.00000 -0.00008 0.00017 0.00010 -0.02952 D79 -0.01029 -0.00000 0.00002 -0.00005 -0.00003 -0.01033 D80 3.11362 0.00000 -0.00011 0.00017 0.00006 3.11368 D81 -3.13286 -0.00000 -0.00003 0.00001 -0.00002 -3.13288 D82 0.00083 -0.00000 0.00003 -0.00009 -0.00006 0.00077 D83 0.00710 0.00000 -0.00000 0.00001 0.00001 0.00712 D84 3.14080 -0.00000 0.00006 -0.00009 -0.00003 3.14077 D85 0.00657 0.00000 -0.00002 0.00008 0.00006 0.00663 D86 3.13912 0.00000 -0.00007 0.00012 0.00005 3.13917 D87 -3.11754 -0.00000 0.00010 -0.00014 -0.00004 -3.11758 D88 0.01500 -0.00000 0.00006 -0.00010 -0.00004 0.01496 D89 3.13854 -0.00000 -0.00003 -0.00006 -0.00009 3.13845 D90 0.00043 -0.00000 0.00002 -0.00008 -0.00006 0.00036 D91 0.00597 -0.00000 0.00001 -0.00009 -0.00008 0.00589 D92 -3.13214 -0.00000 0.00006 -0.00012 -0.00006 -3.13220 D93 3.14151 0.00000 0.00004 0.00002 0.00006 3.14157 D94 0.00332 0.00000 -0.00002 0.00010 0.00008 0.00340 D95 -0.00357 0.00000 -0.00000 0.00004 0.00004 -0.00353 D96 3.14143 0.00000 -0.00007 0.00012 0.00006 3.14148 D97 -0.00026 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D98 -3.13392 0.00000 -0.00006 0.00009 0.00003 -3.13389 D99 3.13792 -0.00000 0.00006 -0.00009 -0.00003 3.13789 D100 0.00426 0.00000 -0.00000 0.00001 0.00001 0.00427 D101 -3.12665 -0.00000 0.00004 -0.00016 -0.00012 -3.12676 D102 0.01487 0.00000 -0.00004 0.00006 0.00003 0.01490 D103 0.00022 -0.00000 -0.00026 0.00029 0.00003 0.00025 D104 -3.14145 0.00000 -0.00034 0.00051 0.00017 -3.14128 D105 -0.01186 0.00001 -0.00028 0.00063 0.00035 -0.01151 D106 3.12669 0.00000 0.00007 0.00001 0.00008 3.12677 D107 -3.13846 0.00001 0.00002 0.00018 0.00020 -3.13826 D108 0.00009 0.00000 0.00038 -0.00045 -0.00007 0.00002 D109 3.14085 0.00000 0.00008 -0.00007 0.00001 3.14086 D110 -0.00031 -0.00000 0.00001 -0.00002 -0.00001 -0.00032 D111 -0.00067 -0.00000 0.00016 -0.00029 -0.00013 -0.00080 D112 3.14135 -0.00001 0.00009 -0.00024 -0.00015 3.14120 D113 -3.14107 0.00000 0.00007 -0.00007 0.00000 -3.14107 D114 0.00058 -0.00000 -0.00000 -0.00003 -0.00003 0.00055 D115 0.00009 0.00000 0.00014 -0.00012 0.00002 0.00011 D116 -3.14144 0.00000 0.00006 -0.00008 -0.00001 -3.14145 D117 0.00022 -0.00000 -0.00003 -0.00003 -0.00006 0.00016 D118 -3.14089 -0.00000 -0.00003 -0.00007 -0.00009 -3.14098 D119 -3.14144 -0.00000 0.00004 -0.00007 -0.00003 -3.14146 D120 0.00064 -0.00000 0.00005 -0.00011 -0.00006 0.00058 D121 3.13827 -0.00000 0.00012 -0.00030 -0.00018 3.13810 D122 -0.00032 0.00000 -0.00023 0.00032 0.00009 -0.00023 D123 -0.00379 -0.00000 0.00011 -0.00026 -0.00015 -0.00394 D124 3.14080 0.00000 -0.00024 0.00036 0.00012 3.14092 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.007353 0.000006 NO RMS Displacement 0.001358 0.000004 NO Predicted change in Energy=-5.757225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978965 7.924227 6.672961 2 9 0 -1.988736 10.820608 2.821881 3 9 0 2.367243 9.374939 -0.054827 4 8 0 1.083876 8.418282 4.470368 5 7 0 1.125916 11.196656 5.090232 6 7 0 2.142337 10.917940 5.937854 7 7 0 2.703543 12.620842 4.568068 8 7 0 -0.492716 7.381799 6.489578 9 7 0 3.770387 4.256894 11.989591 10 6 0 3.060215 11.795267 5.586056 11 6 0 1.481669 12.211214 4.284498 12 6 0 -0.102215 10.427779 5.116214 13 6 0 -0.055572 9.191342 4.179796 14 6 0 -1.351776 8.339483 4.373693 15 6 0 -1.369755 7.118292 3.443540 16 6 0 -1.479091 7.879250 5.802995 17 6 0 -2.194318 7.227032 8.033513 18 6 0 -0.874794 7.012296 7.764910 19 6 0 2.986599 4.725042 11.278187 20 6 0 0.121144 6.430092 8.681683 21 6 0 -0.114006 6.372405 10.059706 22 6 0 0.819010 5.811783 10.913735 23 6 0 2.014694 5.303599 10.396762 24 6 0 2.264885 5.362875 9.023171 25 6 0 1.322606 5.922639 8.177320 26 6 0 0.069628 9.649442 2.730065 27 6 0 1.178520 9.294345 1.966234 28 6 0 1.283196 9.733839 0.658415 29 6 0 0.320962 10.525051 0.058029 30 6 0 -0.790618 10.886494 0.808576 31 6 0 -0.892674 10.446462 2.114820 32 1 0 4.018244 11.846612 6.084304 33 1 0 0.827747 12.616112 3.525790 34 1 0 0.911157 7.972355 5.322732 35 1 0 -2.208140 8.975230 4.140607 36 1 0 -2.744540 7.000510 8.933975 37 1 0 -1.027070 6.783249 10.474813 38 1 0 0.629930 5.773143 11.980060 39 1 0 3.192148 4.968662 8.623977 40 1 0 1.511134 5.963201 7.111801 41 1 0 1.953125 8.676360 2.398891 42 1 0 0.441484 10.847622 -0.968876 43 1 0 -1.578707 11.503993 0.394806 44 1 0 -0.929777 11.081337 4.841720 45 1 0 -0.240851 10.104173 6.147029 46 1 0 -0.487507 6.499618 3.616204 47 1 0 -2.260598 6.514343 3.627213 48 1 0 -1.378335 7.428277 2.397296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919390 0.000000 3 F 8.714909 5.416637 0.000000 4 O 4.647815 4.234339 4.799960 0.000000 5 N 5.483053 3.871420 5.597426 2.846991 0.000000 6 N 5.977494 5.175377 6.192226 3.085797 1.352500 7 N 7.666791 5.320479 5.658635 4.504929 2.188577 8 N 2.551331 5.245520 7.414931 2.763539 4.373930 9 N 9.341822 12.660835 13.161733 9.004066 10.136797 10 C 7.255206 5.838025 6.177197 4.068747 2.084631 11 C 6.631762 4.014566 5.259129 3.818261 1.343538 12 C 4.119093 2.996205 5.826351 2.421158 1.449190 13 C 4.045699 2.869767 4.882189 1.407265 2.499218 14 C 2.847247 2.994965 5.874952 2.438843 3.849133 15 C 3.697059 3.804832 5.594300 2.960516 5.056978 16 C 1.734499 4.218811 7.165574 2.938580 4.277765 17 C 1.718386 6.333811 9.531138 4.986145 5.953551 18 C 2.539981 6.338584 8.788696 4.082548 5.354027 19 C 8.187237 11.550714 12.265495 7.975386 9.145201 20 C 3.984730 7.620072 9.489135 4.755515 6.052125 21 C 4.699593 8.699841 10.838616 6.071346 7.036084 22 C 6.072165 9.922191 11.636257 6.955643 7.937520 23 C 6.758033 10.190371 11.222112 6.759424 7.979805 24 C 6.291420 9.291724 9.925582 5.608771 7.127289 25 C 4.977244 7.977206 8.987652 4.475123 6.114250 26 C 5.274156 2.370005 3.620775 2.360742 3.013304 27 C 6.427689 3.618442 2.346113 2.654643 3.657993 28 C 7.590486 4.070281 1.346358 4.037499 4.669644 29 C 7.836526 3.613991 2.350055 4.948661 5.140241 30 C 6.924948 2.343763 3.605877 4.797345 4.701265 31 C 5.611678 1.356935 4.059875 3.683594 3.672952 32 H 8.043168 6.912300 6.820843 4.792572 3.126688 33 H 6.812455 3.413488 5.069129 4.310407 2.133364 34 H 4.118068 4.772439 5.745047 0.977347 3.239798 35 H 2.848087 2.278727 6.220575 3.355041 4.117335 36 H 2.453648 7.247212 10.609750 6.049019 6.882037 37 H 4.423325 8.705885 11.362726 6.571361 7.287470 38 H 6.768795 10.779915 12.681865 7.974855 8.782381 39 H 7.115087 9.734020 9.768182 5.796305 7.452823 40 H 4.919267 7.365250 7.983323 3.631411 5.623538 41 H 6.569542 4.507215 2.584617 2.261241 3.778820 42 H 8.868110 4.502947 2.590912 5.991638 6.107624 43 H 7.361432 2.554571 4.506169 5.763781 5.427382 44 H 4.185686 2.295458 6.144779 3.359250 2.073869 45 H 3.539215 3.824264 6.767345 2.721823 2.044111 46 H 4.192927 4.642800 5.467498 2.622997 5.180546 47 H 3.432259 4.389349 6.569425 3.939721 5.960952 48 H 4.592309 3.472862 4.881778 3.367525 5.265346 6 7 8 9 10 6 N 0.000000 7 N 2.256357 0.000000 8 N 4.444343 6.430851 0.000000 9 N 9.145687 11.232666 7.628186 0.000000 10 C 1.317561 1.358341 5.737453 9.916485 0.000000 11 C 2.200597 1.319540 5.664257 11.308310 2.087791 12 C 2.439951 3.603092 3.364017 10.015996 3.477317 13 C 3.301925 4.418704 2.966586 9.998982 4.297223 14 C 4.615611 5.900291 2.476311 10.045198 5.733928 15 C 5.744016 6.937895 3.180720 10.375145 6.788896 16 C 4.729329 6.442218 1.300688 8.885519 5.998962 17 C 6.068044 8.067933 2.302855 7.749193 7.380307 18 C 5.262629 7.381063 1.381662 6.856958 6.565707 19 C 8.220943 10.365784 6.488048 1.157403 9.077106 20 C 5.635121 7.868672 2.467366 5.383495 6.856103 21 C 6.537785 8.782918 3.729358 4.825801 7.713408 22 C 7.251442 9.496433 4.874294 3.505107 8.319209 23 C 7.170702 9.380311 5.086463 2.591362 8.147254 24 C 6.355544 8.527512 4.254352 3.505621 7.336346 25 C 5.535358 7.733021 2.876285 4.826981 6.649939 26 C 4.024315 4.375498 4.426327 11.336401 4.658847 27 C 4.397586 4.490080 5.187629 11.513530 4.785238 28 C 5.478384 5.063355 6.533637 12.828819 5.629293 29 C 6.167991 5.514480 7.204646 13.912242 6.298892 30 C 5.908698 5.417648 6.681723 13.775684 6.203153 31 C 4.903995 4.866121 5.356363 12.552529 5.430846 32 H 2.098311 2.151009 6.359839 9.619650 1.081067 33 H 3.229550 2.145921 6.158384 12.254452 3.146807 34 H 3.251253 5.038909 1.918631 8.150268 4.393455 35 H 5.092236 6.131708 3.316529 10.936729 6.147967 36 H 6.942950 8.962750 3.345321 7.701201 8.239747 37 H 6.908314 9.104098 4.065205 5.629619 8.107167 38 H 8.078648 10.301868 5.830395 3.487345 9.113482 39 H 6.611449 8.674387 4.894600 3.488314 7.473213 40 H 5.130887 7.226106 2.532785 5.639906 6.224190 41 H 4.193416 4.563705 4.938799 10.715206 4.594699 42 H 7.113421 6.238507 8.277269 14.914461 7.122003 43 H 6.701866 6.082856 7.437614 14.682380 6.968036 44 H 3.265898 3.955500 4.073455 10.943337 4.121136 45 H 2.526965 4.182845 2.755376 9.187831 3.751203 46 H 5.641604 6.968374 3.005753 9.657799 6.671623 47 H 6.642029 7.925733 3.474337 10.554536 7.748308 48 H 6.091669 6.952462 4.187273 11.339274 6.995679 11 12 13 14 15 11 C 0.000000 12 C 2.526080 0.000000 13 C 3.390235 1.551719 0.000000 14 C 4.798610 2.544351 1.563139 0.000000 15 C 5.897091 3.918827 2.562555 1.535192 0.000000 16 C 5.462402 2.976987 2.526414 1.506961 2.481540 17 C 7.239479 4.809606 4.825338 3.916849 4.664716 18 C 6.685427 4.390671 4.274624 3.672778 4.350915 19 C 10.354673 8.946054 8.921311 8.919514 9.278316 20 C 7.389697 5.361339 5.284195 4.937008 5.489493 21 C 8.366056 6.394084 6.520979 6.142656 6.775463 22 C 9.237890 7.467752 7.585001 7.339873 7.893128 23 C 9.238994 7.656546 7.619134 7.538373 7.943229 24 C 8.364699 6.820610 6.595450 6.599855 6.886535 25 C 7.397671 5.629988 5.344529 5.240328 5.575577 26 C 3.312521 2.515760 1.525532 2.537300 2.997932 27 C 3.738230 3.584317 2.536425 3.620776 3.662151 28 C 4.396050 4.719417 3.806143 4.763464 4.651469 29 C 4.696107 5.076788 4.348508 5.118565 5.091780 30 C 4.358923 4.386351 3.844341 4.417264 4.634414 31 C 3.668699 3.103795 2.557380 3.122922 3.615221 32 H 3.131525 4.464131 5.222412 6.638016 7.639449 33 H 1.080368 2.860609 3.596808 4.874302 5.921302 34 H 4.401288 2.664334 1.930491 2.481194 3.076255 35 H 4.909886 2.737997 2.163744 1.091724 2.153372 36 H 8.162714 5.770906 5.884939 4.952657 5.661164 37 H 8.606774 6.546185 6.809549 6.304837 7.047587 38 H 10.069552 8.325506 8.543894 8.268621 8.870194 39 H 8.614602 7.277306 6.937540 7.076341 7.229716 40 H 6.858001 5.149536 4.633802 4.619547 4.805195 41 H 4.033978 3.830892 2.733439 3.864673 3.815809 42 H 5.526238 6.123741 5.431312 6.168434 6.054578 43 H 4.999577 5.062605 4.689824 5.088925 5.345355 44 H 2.720696 1.089654 2.185054 2.813343 4.225425 45 H 3.297834 1.089275 2.176602 2.737336 4.183153 46 H 6.078371 4.222432 2.783807 2.169298 1.091298 47 H 6.847694 4.710703 3.511952 2.171250 1.091829 48 H 5.883676 4.244763 2.834680 2.176499 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228429 1.363599 0.000000 19 C 7.737515 6.605284 5.699562 0.000000 20 C 3.598284 2.533102 1.473542 4.226093 0.000000 21 C 4.717374 3.027135 2.500869 3.716484 1.399132 22 C 5.972884 4.402131 3.771644 2.451995 2.418963 23 C 6.320063 5.196184 4.265610 1.433959 2.792134 24 C 5.542475 4.933457 3.763163 2.452101 2.418923 25 C 4.161159 3.753782 2.487167 3.717323 1.398357 26 C 3.869756 6.254605 5.761609 10.287313 6.766729 27 C 4.877102 7.243045 6.561135 10.529014 7.376940 28 C 6.126698 8.530490 7.909867 11.864619 8.754309 29 C 6.576100 8.989544 8.553672 12.908821 9.548613 30 C 5.870412 8.219596 7.962857 12.721778 9.092670 31 C 4.531788 6.862210 6.611909 11.478271 7.764196 32 H 6.785262 7.983474 7.080739 8.874540 7.160479 33 H 5.739776 7.648179 7.229907 11.270727 8.083896 34 H 2.439796 4.189011 3.174204 7.093656 3.779583 35 H 2.120429 4.267447 4.332032 9.797676 5.703040 36 H 3.489495 1.079300 2.205176 6.596896 2.932775 37 H 4.819898 2.742145 2.723825 4.581612 2.158340 38 H 6.858556 5.066104 4.644048 2.673019 3.401432 39 H 6.184653 5.870511 4.631895 2.673281 3.401496 40 H 3.784926 4.022089 2.686970 4.590077 2.148159 41 H 4.899327 7.144984 6.289705 9.773580 6.919201 42 H 7.639246 10.054806 9.629192 13.926742 10.618402 43 H 6.511313 8.776173 8.659635 13.610444 9.864395 44 H 3.388091 5.161615 5.010505 9.857413 6.122404 45 H 2.569413 3.956362 3.546707 8.104336 4.478212 46 H 2.769238 4.791133 4.198166 8.597937 5.102388 47 H 2.684726 4.464056 4.391918 9.448390 5.588153 48 H 3.436906 5.698533 5.407206 10.258185 6.537456 21 22 23 24 25 21 C 0.000000 22 C 1.383539 0.000000 23 C 2.405684 1.398276 0.000000 24 C 2.784363 2.422046 1.397448 0.000000 25 C 2.410295 2.784576 2.405850 1.384445 0.000000 26 C 8.030960 9.069821 9.024847 7.924455 6.718005 27 C 8.701301 9.608083 9.364776 8.150890 7.068716 28 C 10.081452 10.989521 10.723689 9.488845 8.429753 29 C 10.838229 11.845222 11.705626 10.526189 9.386606 30 C 10.315921 11.421814 11.444291 10.359828 9.132577 31 C 8.962448 10.091135 10.173121 9.139931 7.882027 32 H 7.927563 8.365265 8.088419 7.331443 6.836712 33 H 9.086410 10.043939 10.104056 9.213903 8.166040 34 H 5.103893 5.994655 5.838307 4.726015 3.538263 35 H 6.796751 8.065128 8.393609 7.542976 6.170861 36 H 2.929419 4.246340 5.260186 5.271066 4.275045 37 H 1.083878 2.131761 3.383457 3.868034 3.397072 38 H 2.144835 1.083648 2.155198 3.403614 3.868201 39 H 3.868135 3.403768 2.154379 1.083779 2.145871 40 H 3.390969 3.867385 3.388157 2.140529 1.082829 41 H 8.262525 9.055086 8.680163 7.413329 6.432011 42 H 11.914938 12.911183 12.743190 11.543320 10.425197 43 H 11.040328 12.198286 12.304330 11.266553 10.006831 44 H 7.075797 8.227747 8.538773 7.771178 6.543059 45 H 5.408440 6.501492 6.796559 6.085295 4.904254 46 H 6.455572 7.445406 7.325806 6.172774 4.940971 47 H 6.782696 7.941724 8.097581 7.135982 5.821764 48 H 7.837469 8.942657 8.945298 7.838441 6.555205 26 27 28 29 30 26 C 0.000000 27 C 1.392542 0.000000 28 C 2.402416 1.383655 0.000000 29 C 2.823055 2.427198 1.382886 0.000000 30 C 2.441812 2.784352 2.377366 1.389091 0.000000 31 C 1.392765 2.374720 2.713551 2.389451 1.382143 32 H 5.627614 5.615745 6.433084 7.192524 7.202797 33 H 3.163709 3.686379 4.091060 4.081021 3.604711 34 H 3.200423 3.617349 4.999709 5.880619 5.636120 35 H 2.762683 4.037226 4.989045 5.046359 4.094475 36 H 7.309232 8.318743 9.600970 10.030060 9.216333 37 H 8.330602 9.141452 10.507377 11.150231 10.503746 38 H 10.045000 10.629042 12.012224 12.837870 12.367958 39 H 8.148498 8.190956 9.476348 10.606254 10.581288 40 H 5.904737 6.138731 7.477691 8.484261 8.322712 41 H 2.145722 1.081254 2.143904 3.400184 3.865479 42 H 3.905903 3.401582 2.144077 1.083103 2.163081 43 H 3.407317 3.867070 3.375415 2.163444 1.083326 44 H 2.740114 3.988318 4.920675 4.975691 4.040246 45 H 3.461043 4.488817 5.708305 6.129330 5.423408 46 H 3.319191 3.648088 4.726953 5.433078 5.217215 47 H 4.007951 4.723854 5.633595 5.957290 5.405669 48 H 2.672248 3.194611 3.927222 4.236719 3.850806 31 32 33 34 35 31 C 0.000000 32 H 6.467946 0.000000 33 H 3.107743 4.161417 0.000000 34 H 4.434603 5.024326 4.980004 0.000000 35 H 2.828213 7.126756 4.780234 3.483272 0.000000 36 H 7.861607 8.794349 8.575821 5.229692 5.211873 37 H 9.128344 8.388647 9.260214 5.631575 6.806018 38 H 11.021851 9.117436 10.878421 7.016812 8.931127 39 H 9.437223 7.378250 9.490279 5.012316 8.081850 40 H 7.130761 6.477335 7.588658 2.756346 5.633233 41 H 3.363410 5.281806 4.249474 3.182791 4.520953 42 H 3.383798 7.971106 4.845490 6.933403 6.052534 43 H 2.132478 7.988344 4.102547 6.554109 4.563097 44 H 2.800076 5.158737 2.678824 3.645021 2.561535 45 H 4.098871 4.602164 3.784526 2.559538 3.028279 46 H 4.242157 7.415096 6.256962 2.652819 3.060103 47 H 4.429459 8.596176 6.839572 3.880800 2.514416 48 H 3.070033 7.889156 5.749255 3.754460 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.317561 0.000000 38 H 4.708727 2.455958 0.000000 39 H 6.282417 4.951779 4.298308 0.000000 40 H 4.744163 4.292412 4.951019 2.470140 0.000000 41 H 8.220939 8.813962 10.098431 7.350774 5.456015 42 H 11.091324 12.232489 13.909018 11.582363 9.502582 43 H 9.724091 11.144338 13.112545 11.540835 9.239347 44 H 6.057480 7.086237 9.031362 8.286165 6.107916 45 H 4.865003 5.511478 7.317126 6.655391 4.598683 46 H 5.798602 6.885644 8.469387 6.400115 4.062205 47 H 5.350914 6.963011 8.869869 7.555741 5.164502 48 H 6.691612 8.110841 9.929853 8.106206 5.720319 41 42 43 44 45 41 H 0.000000 42 H 4.282674 0.000000 43 H 4.948303 2.524207 0.000000 44 H 4.479113 5.974781 4.513845 0.000000 45 H 4.571730 7.187099 6.069384 1.770113 0.000000 46 H 3.489518 6.386792 6.050776 4.763365 4.411206 47 H 4.892704 6.870413 5.984149 4.909536 4.828637 48 H 3.557575 5.131742 4.545501 4.418288 4.744976 46 47 48 46 H 0.000000 47 H 1.773187 0.000000 48 H 1.772490 1.768151 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298741 0.0724726 0.0654978 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5181461425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000296 0.000375 -0.000493 Rot= 1.000000 -0.000014 0.000005 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2384 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1399 612. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841723 A.U. after 8 cycles NFock= 8 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 -0.000008249 0.000031839 0.000008380 2 9 0.000001644 -0.000014828 -0.000000696 3 9 0.000009384 -0.000003823 -0.000003590 4 8 0.000001358 -0.000015573 -0.000017379 5 7 0.000005505 0.000031113 -0.000018390 6 7 0.000005477 -0.000000517 0.000006834 7 7 0.000002725 0.000026379 -0.000014556 8 7 -0.000020734 -0.000008325 0.000019515 9 7 0.000035471 0.000029262 0.000017785 10 6 -0.000017894 -0.000036698 0.000013600 11 6 0.000017237 -0.000001174 0.000000200 12 6 -0.000006911 -0.000026218 0.000014194 13 6 0.000017187 0.000028421 -0.000017136 14 6 -0.000049235 -0.000033562 -0.000017607 15 6 0.000025419 0.000007578 -0.000002530 16 6 0.000022252 0.000000529 -0.000018226 17 6 0.000000800 -0.000016837 -0.000027301 18 6 0.000011875 0.000008515 0.000012603 19 6 -0.000055504 -0.000069857 -0.000024338 20 6 0.000002163 0.000001334 0.000005578 21 6 -0.000005359 -0.000003433 -0.000020675 22 6 0.000027559 -0.000009908 0.000011772 23 6 0.000007523 0.000035428 0.000006664 24 6 0.000017892 -0.000008860 0.000014952 25 6 -0.000019423 0.000006771 0.000001560 26 6 -0.000021987 0.000004284 0.000020655 27 6 -0.000005474 0.000010006 -0.000011261 28 6 0.000006224 -0.000001693 0.000019950 29 6 -0.000018326 -0.000001299 0.000004398 30 6 0.000004167 0.000004215 -0.000015974 31 6 0.000011071 -0.000003736 0.000035203 32 1 0.000000623 0.000000630 -0.000003064 33 1 -0.000009317 -0.000001128 0.000007152 34 1 0.000014015 0.000011570 0.000007129 35 1 -0.000003888 -0.000000045 0.000001395 36 1 0.000002443 -0.000000734 -0.000003921 37 1 0.000002003 -0.000003843 -0.000003918 38 1 0.000004355 -0.000000598 -0.000006893 39 1 -0.000007390 0.000002781 0.000004304 40 1 -0.000008242 0.000000909 0.000001233 41 1 0.000007015 -0.000005968 -0.000003310 42 1 0.000000782 0.000002086 -0.000002248 43 1 0.000004260 0.000000806 0.000000758 44 1 0.000010550 0.000002174 -0.000006105 45 1 0.000001383 0.000014600 0.000001001 46 1 -0.000010699 -0.000002658 -0.000005393 47 1 -0.000008921 0.000001095 -0.000000771 48 1 -0.000002810 0.000008992 0.000008464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069857 RMS 0.000015981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080532 RMS 0.000010624 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= -3.66D-07 DEPred=-5.76D-07 R= 6.36D-01 Trust test= 6.36D-01 RLast= 7.22D-03 DXMaxT set to 1.02D-01 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00302 0.00335 0.00738 0.00958 Eigenvalues --- 0.01046 0.01115 0.01291 0.01564 0.01612 Eigenvalues --- 0.01811 0.01816 0.01973 0.02116 0.02126 Eigenvalues --- 0.02153 0.02181 0.02185 0.02212 0.02213 Eigenvalues --- 0.02227 0.02228 0.02238 0.02244 0.02249 Eigenvalues --- 0.02263 0.02270 0.02277 0.02291 0.02302 Eigenvalues --- 0.02325 0.02401 0.02487 0.02528 0.02574 Eigenvalues --- 0.03082 0.04418 0.04549 0.04804 0.05133 Eigenvalues --- 0.05403 0.05538 0.05616 0.05839 0.06023 Eigenvalues --- 0.06930 0.08031 0.08433 0.09601 0.12751 Eigenvalues --- 0.15639 0.15839 0.15975 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16020 0.16136 0.16355 0.17321 Eigenvalues --- 0.18666 0.19248 0.20873 0.21954 0.22032 Eigenvalues --- 0.22352 0.22890 0.23194 0.23500 0.23714 Eigenvalues --- 0.23787 0.24355 0.24661 0.24930 0.24993 Eigenvalues --- 0.24996 0.25017 0.25189 0.25357 0.25851 Eigenvalues --- 0.26442 0.27772 0.28977 0.29638 0.30562 Eigenvalues --- 0.30760 0.32791 0.33557 0.34575 0.34645 Eigenvalues --- 0.34697 0.34747 0.34946 0.35044 0.35385 Eigenvalues --- 0.35468 0.35533 0.35576 0.35596 0.35614 Eigenvalues --- 0.35650 0.35838 0.35932 0.36100 0.36299 Eigenvalues --- 0.38355 0.40294 0.40437 0.42177 0.42795 Eigenvalues --- 0.43329 0.43511 0.44328 0.46079 0.46589 Eigenvalues --- 0.47033 0.47089 0.47238 0.47322 0.47688 Eigenvalues --- 0.48209 0.48571 0.49370 0.50533 0.52356 Eigenvalues --- 0.52434 0.53307 0.54069 0.55957 0.60221 Eigenvalues --- 0.64535 0.65051 1.29745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.06428675D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97201 0.30386 -0.07789 -0.09220 -0.07206 RFO-DIIS coefs: -0.06167 0.01491 0.00637 0.00353 0.00314 Iteration 1 RMS(Cart)= 0.00159829 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27773 0.00000 -0.00006 0.00004 -0.00002 3.27770 R2 3.24728 0.00000 0.00000 -0.00001 -0.00001 3.24727 R3 2.56423 -0.00001 0.00003 -0.00003 0.00001 2.56424 R4 2.54425 0.00001 -0.00005 0.00004 -0.00001 2.54424 R5 2.65935 0.00001 -0.00012 0.00012 0.00001 2.65935 R6 1.84692 -0.00000 -0.00001 -0.00001 -0.00002 1.84690 R7 2.55585 -0.00000 0.00003 -0.00007 -0.00004 2.55581 R8 2.53892 -0.00000 -0.00000 0.00004 0.00003 2.53895 R9 2.73857 0.00001 -0.00004 0.00006 0.00002 2.73860 R10 2.48983 -0.00002 0.00003 -0.00004 -0.00001 2.48981 R11 2.56689 0.00002 -0.00002 0.00007 0.00005 2.56694 R12 2.49357 -0.00000 0.00004 -0.00006 -0.00002 2.49354 R13 2.45794 0.00001 0.00004 0.00001 0.00005 2.45799 R14 2.61096 0.00000 -0.00000 -0.00001 -0.00001 2.61095 R15 2.18717 0.00002 -0.00000 0.00003 0.00003 2.18720 R16 2.04292 -0.00000 0.00002 -0.00003 -0.00001 2.04292 R17 2.04160 0.00000 0.00001 -0.00001 -0.00000 2.04160 R18 2.93232 0.00001 0.00001 0.00003 0.00004 2.93237 R19 2.05915 -0.00000 -0.00002 -0.00001 -0.00003 2.05912 R20 2.05843 -0.00000 0.00000 -0.00001 -0.00001 2.05842 R21 2.95390 0.00004 0.00005 0.00010 0.00015 2.95406 R22 2.88284 -0.00004 0.00010 -0.00013 -0.00003 2.88281 R23 2.90109 -0.00001 -0.00000 -0.00001 -0.00002 2.90108 R24 2.84774 0.00000 0.00007 -0.00010 -0.00003 2.84771 R25 2.06306 0.00000 -0.00001 -0.00002 -0.00003 2.06303 R26 2.06226 -0.00001 -0.00000 -0.00001 -0.00001 2.06224 R27 2.06326 0.00001 -0.00002 0.00001 -0.00001 2.06325 R28 2.06213 -0.00001 0.00002 -0.00003 -0.00001 2.06213 R29 2.57683 -0.00000 -0.00000 0.00001 0.00001 2.57684 R30 2.03958 -0.00000 0.00001 -0.00001 -0.00000 2.03958 R31 2.78459 0.00002 -0.00002 0.00006 0.00004 2.78463 R32 2.70979 -0.00000 -0.00002 -0.00002 -0.00004 2.70975 R33 2.64398 -0.00001 0.00003 -0.00001 0.00002 2.64400 R34 2.64251 -0.00002 0.00005 -0.00002 0.00002 2.64253 R35 2.61451 0.00002 -0.00005 0.00006 0.00001 2.61452 R36 2.04823 -0.00000 0.00000 -0.00002 -0.00002 2.04822 R37 2.64236 -0.00002 0.00006 -0.00004 0.00002 2.64237 R38 2.04780 -0.00001 0.00001 -0.00002 -0.00001 2.04779 R39 2.64079 -0.00001 0.00002 -0.00001 0.00001 2.64080 R40 2.61622 0.00002 -0.00004 0.00005 0.00001 2.61624 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 2.63152 0.00000 -0.00000 0.00001 0.00001 2.63153 R44 2.63194 -0.00003 0.00002 -0.00007 -0.00005 2.63190 R45 2.61473 -0.00002 0.00004 -0.00004 -0.00000 2.61473 R46 2.04327 0.00001 -0.00001 0.00002 0.00001 2.04329 R47 2.61328 0.00001 0.00000 0.00003 0.00003 2.61330 R48 2.62500 -0.00000 -0.00000 -0.00002 -0.00002 2.62498 R49 2.04677 0.00000 0.00000 0.00001 0.00001 2.04678 R50 2.61187 0.00001 -0.00003 0.00003 0.00001 2.61188 R51 2.04719 -0.00000 0.00000 -0.00001 -0.00001 2.04718 A1 1.56254 -0.00000 0.00009 -0.00011 -0.00002 1.56253 A2 1.86254 0.00001 -0.00021 0.00035 0.00014 1.86269 A3 1.90971 0.00001 -0.00013 0.00017 0.00004 1.90975 A4 2.11333 -0.00002 0.00026 -0.00025 0.00000 2.11333 A5 2.25983 0.00001 -0.00011 0.00008 -0.00003 2.25980 A6 1.79157 -0.00001 0.00026 -0.00031 -0.00004 1.79153 A7 1.78802 -0.00001 0.00021 -0.00025 -0.00004 1.78798 A8 1.96039 0.00001 -0.00001 -0.00001 -0.00002 1.96037 A9 2.00632 0.00001 -0.00030 0.00035 0.00005 2.00637 A10 2.12460 -0.00000 0.00013 -0.00017 -0.00003 2.12457 A11 2.15224 -0.00001 0.00016 -0.00018 -0.00002 2.15222 A12 1.92915 0.00000 -0.00004 0.00004 -0.00000 1.92915 A13 2.14587 -0.00001 -0.00003 -0.00005 -0.00008 2.14580 A14 2.20813 0.00001 0.00007 0.00001 0.00008 2.20820 A15 1.96759 0.00001 -0.00008 0.00009 0.00000 1.96759 A16 1.89746 -0.00001 -0.00004 -0.00006 -0.00010 1.89736 A17 1.85714 -0.00000 0.00021 -0.00007 0.00013 1.85727 A18 1.92701 -0.00000 -0.00007 0.00002 -0.00005 1.92696 A19 1.91579 0.00001 0.00005 0.00003 0.00008 1.91586 A20 1.89644 0.00000 -0.00005 -0.00001 -0.00006 1.89638 A21 1.91501 -0.00000 0.00004 0.00003 0.00008 1.91508 A22 1.92457 0.00002 -0.00003 0.00008 0.00005 1.92462 A23 1.86997 -0.00000 0.00003 0.00003 0.00005 1.87002 A24 1.91183 0.00001 0.00006 -0.00003 0.00003 1.91185 A25 1.91418 -0.00000 -0.00002 -0.00010 -0.00012 1.91406 A26 1.92792 -0.00002 -0.00008 -0.00002 -0.00009 1.92783 A27 1.94772 -0.00001 -0.00012 0.00008 -0.00004 1.94768 A28 1.93279 0.00001 0.00008 -0.00019 -0.00010 1.93269 A29 1.88244 -0.00000 -0.00002 0.00007 0.00006 1.88250 A30 1.90788 0.00001 0.00003 0.00013 0.00016 1.90804 A31 1.90147 -0.00000 -0.00004 0.00000 -0.00004 1.90143 A32 1.89028 -0.00001 0.00007 -0.00011 -0.00004 1.89024 A33 1.92371 0.00002 -0.00008 0.00019 0.00011 1.92382 A34 1.92585 -0.00000 0.00001 -0.00005 -0.00004 1.92581 A35 1.93374 -0.00002 0.00005 -0.00013 -0.00008 1.93366 A36 1.89591 -0.00000 0.00001 -0.00000 0.00001 1.89591 A37 1.89557 0.00000 -0.00001 0.00004 0.00003 1.89560 A38 1.88810 0.00000 0.00003 -0.00005 -0.00002 1.88808 A39 1.98333 -0.00001 -0.00006 0.00007 0.00002 1.98334 A40 2.14225 -0.00003 0.00024 -0.00019 0.00005 2.14230 A41 2.15723 0.00004 -0.00018 0.00010 -0.00007 2.15716 A42 1.92814 0.00002 -0.00010 0.00013 0.00003 1.92817 A43 2.10940 -0.00001 0.00004 -0.00006 -0.00003 2.10937 A44 2.24542 -0.00001 0.00006 -0.00007 -0.00000 2.24542 A45 1.99030 -0.00002 0.00007 -0.00008 -0.00001 1.99028 A46 2.08637 0.00001 -0.00004 0.00006 0.00002 2.08639 A47 2.20645 0.00000 -0.00003 0.00002 -0.00001 2.20644 A48 2.11235 0.00001 -0.00002 0.00005 0.00003 2.11238 A49 2.09404 -0.00000 -0.00003 0.00001 -0.00002 2.09402 A50 2.07680 -0.00001 0.00005 -0.00006 -0.00001 2.07679 A51 2.10753 0.00001 -0.00003 0.00003 0.00001 2.10754 A52 2.09805 -0.00001 0.00003 -0.00003 0.00000 2.09805 A53 2.07748 -0.00000 -0.00001 -0.00000 -0.00001 2.07747 A54 2.08945 0.00000 -0.00002 -0.00000 -0.00002 2.08943 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-1.10902 D62 0.98131 -0.00000 -0.00010 0.00033 0.00023 0.98153 D63 2.38798 -0.00001 -0.00134 0.00006 -0.00129 2.38669 D64 -0.78516 -0.00001 -0.00100 -0.00030 -0.00130 -0.78645 D65 -1.74235 -0.00001 -0.00142 0.00013 -0.00129 -1.74364 D66 1.36770 -0.00001 -0.00107 -0.00022 -0.00130 1.36640 D67 0.32718 -0.00001 -0.00141 0.00014 -0.00127 0.32591 D68 -2.84595 -0.00001 -0.00107 -0.00021 -0.00128 -2.84723 D69 -0.01226 -0.00001 -0.00021 0.00030 0.00009 -0.01217 D70 -3.14101 -0.00001 -0.00011 0.00022 0.00011 -3.14091 D71 3.10688 -0.00000 -0.00013 0.00009 -0.00004 3.10685 D72 -0.02187 0.00000 -0.00003 0.00001 -0.00002 -0.02189 D73 2.84275 0.00001 0.00019 0.00016 0.00036 2.84310 D74 -0.30047 0.00000 0.00019 0.00015 0.00034 -0.30013 D75 -0.31232 0.00000 0.00008 0.00026 0.00034 -0.31199 D76 2.82764 -0.00000 0.00008 0.00024 0.00032 2.82796 D77 3.12966 0.00000 -0.00002 0.00003 0.00001 3.12967 D78 -0.02952 0.00000 -0.00001 0.00005 0.00004 -0.02949 D79 -0.01033 0.00000 -0.00002 0.00005 0.00003 -0.01030 D80 3.11368 0.00000 -0.00001 0.00006 0.00006 3.11374 D81 -3.13288 -0.00000 0.00001 -0.00001 -0.00000 -3.13288 D82 0.00077 -0.00000 0.00001 -0.00002 -0.00002 0.00075 D83 0.00712 -0.00000 0.00001 -0.00002 -0.00002 0.00710 D84 3.14077 -0.00000 0.00001 -0.00004 -0.00003 3.14073 D85 0.00663 -0.00000 0.00001 -0.00005 -0.00004 0.00659 D86 3.13917 -0.00000 0.00003 -0.00002 0.00001 3.13918 D87 -3.11758 -0.00000 0.00000 -0.00007 -0.00007 -3.11765 D88 0.01496 -0.00000 0.00002 -0.00004 -0.00002 0.01494 D89 3.13845 0.00000 0.00004 0.00005 0.00009 3.13854 D90 0.00036 0.00000 0.00001 0.00004 0.00004 0.00041 D91 0.00589 0.00000 0.00002 0.00002 0.00004 0.00593 D92 -3.13220 0.00000 -0.00001 0.00000 -0.00001 -3.13220 D93 3.14157 -0.00000 -0.00005 -0.00003 -0.00008 3.14149 D94 0.00340 -0.00000 -0.00003 -0.00002 -0.00005 0.00335 D95 -0.00353 -0.00000 -0.00002 -0.00002 -0.00003 -0.00356 D96 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 -0.00028 0.00000 0.00001 0.00001 0.00002 -0.00025 D98 -3.13389 0.00000 0.00001 0.00002 0.00004 -3.13386 D99 3.13789 -0.00000 -0.00001 -0.00000 -0.00001 3.13788 D100 0.00427 0.00000 -0.00001 0.00001 0.00000 0.00427 D101 -3.12676 0.00000 -0.00016 0.00010 -0.00006 -3.12683 D102 0.01490 0.00000 -0.00020 0.00019 -0.00001 0.01489 D103 0.00025 0.00000 0.00011 -0.00010 0.00001 0.00025 D104 -3.14128 0.00000 0.00007 -0.00001 0.00006 -3.14121 D105 -0.01151 -0.00001 0.00007 -0.00010 -0.00003 -0.01154 D106 3.12677 0.00000 0.00014 -0.00005 0.00010 3.12686 D107 -3.13826 -0.00001 -0.00021 0.00011 -0.00010 -3.13836 D108 0.00002 0.00000 -0.00013 0.00016 0.00003 0.00005 D109 3.14086 -0.00000 -0.00005 0.00006 0.00001 3.14087 D110 -0.00032 -0.00000 0.00001 -0.00007 -0.00006 -0.00038 D111 -0.00080 -0.00000 -0.00001 -0.00004 -0.00005 -0.00085 D112 3.14120 -0.00000 0.00005 -0.00016 -0.00012 3.14108 D113 -3.14107 0.00000 -0.00005 0.00006 0.00001 -3.14106 D114 0.00055 -0.00000 0.00005 -0.00008 -0.00003 0.00052 D115 0.00011 0.00000 -0.00011 0.00019 0.00008 0.00019 D116 -3.14145 0.00000 -0.00001 0.00004 0.00004 -3.14142 D117 0.00016 -0.00000 0.00008 -0.00013 -0.00005 0.00011 D118 -3.14098 0.00000 0.00012 -0.00015 -0.00003 -3.14101 D119 -3.14146 0.00000 -0.00002 0.00001 -0.00000 -3.14147 D120 0.00058 0.00000 0.00002 -0.00000 0.00001 0.00060 D121 3.13810 0.00001 0.00011 0.00001 0.00012 3.13822 D122 -0.00023 -0.00000 0.00004 -0.00004 -0.00000 -0.00023 D123 -0.00394 0.00001 0.00008 0.00003 0.00010 -0.00384 D124 3.14092 -0.00000 0.00000 -0.00002 -0.00002 3.14090 Item Value Threshold Converged? Maximum Force 0.000081 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006720 0.000006 NO RMS Displacement 0.001598 0.000004 NO Predicted change in Energy=-1.982914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978215 7.926462 6.673786 2 9 0 -1.988983 10.819043 2.821713 3 9 0 2.368244 9.375724 -0.054300 4 8 0 1.084565 8.418560 4.470859 5 7 0 1.125674 11.197842 5.089237 6 7 0 2.143164 10.919502 5.935665 7 7 0 2.701409 12.623893 4.566433 8 7 0 -0.492565 7.381370 6.489831 9 7 0 3.769907 4.255057 11.989348 10 6 0 3.059872 11.797882 5.583472 11 6 0 1.479629 12.213336 4.283861 12 6 0 -0.101907 10.428099 5.116203 13 6 0 -0.054980 9.191410 4.180093 14 6 0 -1.351183 8.339397 4.373966 15 6 0 -1.368796 7.118007 3.444081 16 6 0 -1.478648 7.879692 5.803410 17 6 0 -2.193856 7.228926 8.034322 18 6 0 -0.874649 7.012654 7.765381 19 6 0 2.985270 4.721954 11.278037 20 6 0 0.120928 6.429587 8.682033 21 6 0 -0.114017 6.372155 10.060113 22 6 0 0.818661 5.810736 10.913999 23 6 0 2.013779 5.301433 10.396793 24 6 0 2.263793 5.360429 9.023154 25 6 0 1.321845 5.921014 8.177467 26 6 0 0.070169 9.649328 2.730315 27 6 0 1.179366 9.294793 1.966656 28 6 0 1.283903 9.734080 0.658758 29 6 0 0.321154 10.524501 0.058123 30 6 0 -0.790712 10.885403 0.808488 31 6 0 -0.892572 10.445585 2.114825 32 1 0 4.018375 11.849728 6.080748 33 1 0 0.824465 12.618134 3.526174 34 1 0 0.911964 7.972649 5.323244 35 1 0 -2.207606 8.974920 4.140551 36 1 0 -2.744059 7.003242 8.935003 37 1 0 -1.026643 6.783796 10.475371 38 1 0 0.629732 5.772299 11.980352 39 1 0 3.190609 4.965351 8.623790 40 1 0 1.510170 5.961355 7.111910 41 1 0 1.954311 8.677345 2.399490 42 1 0 0.441556 10.846919 -0.968852 43 1 0 -1.579162 11.502290 0.394507 44 1 0 -0.930001 11.081038 4.841896 45 1 0 -0.239894 10.104783 6.147189 46 1 0 -0.486669 6.499289 3.617156 47 1 0 -2.259758 6.514170 3.627518 48 1 0 -1.376998 7.427849 2.397794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917730 0.000000 3 F 8.715051 5.416645 0.000000 4 O 4.647712 4.234229 4.800110 0.000000 5 N 5.482211 3.871207 5.596434 2.847542 0.000000 6 N 5.977594 5.175077 6.189797 3.085611 1.352478 7 N 7.665829 5.319897 5.657984 4.506456 2.188581 8 N 2.551357 5.245183 7.415343 2.763937 4.375594 9 N 9.341926 12.660816 13.161890 9.004082 10.139318 10 C 7.255010 5.837497 6.174922 4.069344 2.084571 11 C 6.630340 4.014124 5.259403 3.819865 1.343556 12 C 4.117937 2.996427 5.826082 2.421246 1.449202 13 C 4.045232 2.869626 4.882219 1.407269 2.499252 14 C 2.847265 2.994148 5.875172 2.438959 3.849304 15 C 3.697948 3.803898 5.594767 2.960522 5.057072 16 C 1.734487 4.217907 7.165853 2.938729 4.278161 17 C 1.718381 6.332630 9.531385 4.986135 5.953579 18 C 2.540004 6.337996 8.789076 4.082765 5.355263 19 C 8.187256 11.551065 12.266220 7.975917 9.148577 20 C 3.984769 7.619869 9.489661 4.755901 6.054251 21 C 4.699650 8.699698 10.839022 6.071584 7.038018 22 C 6.072229 9.922252 11.636748 6.955968 7.939963 23 C 6.758074 10.190582 11.222782 6.759927 7.982890 24 C 6.291478 9.291955 9.926413 5.609468 7.130666 25 C 4.977288 7.977241 8.988434 4.475822 6.117235 26 C 5.273697 2.369957 3.620785 2.360780 3.012723 27 C 6.427665 3.618411 2.346113 2.654770 3.657184 28 C 7.590369 4.070296 1.346352 4.037629 4.668703 29 C 7.835984 3.613990 2.350086 4.948740 5.139334 30 C 6.924032 2.343785 3.605903 4.797389 4.700529 31 C 5.610706 1.356938 4.059879 3.683585 3.672375 32 H 8.043382 6.911727 6.817803 4.792901 3.126622 33 H 6.810258 3.412986 5.071121 4.312366 2.133336 34 H 4.118203 4.772328 5.745202 0.977337 3.240726 35 H 2.847873 2.277700 6.220596 3.355149 4.117298 36 H 2.453624 7.245881 10.609989 6.048972 6.881818 37 H 4.423389 8.705619 11.362980 6.571439 7.288807 38 H 6.768851 10.779980 12.682269 7.975090 8.784643 39 H 7.115131 9.734371 9.769182 5.797147 7.456606 40 H 4.919269 7.365256 7.984283 3.632375 5.626708 41 H 6.569874 4.507184 2.584600 2.261415 3.778133 42 H 8.867571 4.502963 2.590935 5.991731 6.106686 43 H 7.360247 2.554625 4.506187 5.763808 5.426723 44 H 4.183581 2.295915 6.144856 3.359305 2.073794 45 H 3.538473 3.824692 6.767006 2.721695 2.044216 46 H 4.193759 4.642193 5.468454 2.623201 5.181031 47 H 3.433729 4.388003 6.569831 3.939851 5.961087 48 H 4.593105 3.471949 4.881989 3.367254 5.264987 6 7 8 9 10 6 N 0.000000 7 N 2.256409 0.000000 8 N 4.446633 6.433116 0.000000 9 N 9.149219 11.237383 7.628053 0.000000 10 C 1.317553 1.358366 5.739937 9.921371 0.000000 11 C 2.200623 1.319527 5.666017 11.311681 2.087764 12 C 2.439946 3.603101 3.364822 10.016862 3.477282 13 C 3.301540 4.419149 2.966920 9.999090 4.297147 14 C 4.615875 5.900631 2.476272 10.044971 5.734233 15 C 5.743972 6.938374 3.180210 10.374215 6.789059 16 C 4.730270 6.442859 1.300714 8.885446 5.999896 17 C 6.069139 8.068181 2.302843 7.749362 7.381306 18 C 5.264838 7.382917 1.381654 6.856977 6.568073 19 C 8.225550 10.371444 6.488047 1.157416 9.083083 20 C 5.638378 7.871879 2.467390 5.383490 6.859815 21 C 6.540971 8.785862 3.729441 4.825860 7.717020 22 C 7.255177 9.500286 4.874368 3.505192 8.323668 23 C 7.175034 9.385327 5.086478 2.591355 8.152682 24 C 6.360065 8.532981 4.254343 3.505501 7.342067 25 C 5.539415 7.737658 2.876254 4.826889 6.654857 26 C 4.023048 4.375247 4.426541 11.336486 4.657801 27 C 4.395636 4.489807 5.188029 11.513652 4.783629 28 C 5.476249 5.062635 6.533950 12.828959 5.627268 29 C 6.166137 5.513431 7.204740 13.912368 6.296948 30 C 5.907345 5.416587 6.681676 13.775789 6.201620 31 C 4.902969 4.865399 5.356314 12.552592 5.429736 32 H 2.098282 2.151018 6.362559 9.625608 1.081064 33 H 3.229545 2.145948 6.159669 12.257324 3.146797 34 H 3.251900 5.040729 1.919176 8.150170 4.394728 35 H 5.092448 6.131460 3.316607 10.936699 6.147963 36 H 6.943923 8.962658 3.345306 7.701512 8.240567 37 H 6.910909 9.106077 4.065325 5.629702 8.109953 38 H 8.082229 10.305454 5.830479 3.487521 9.117747 39 H 6.616273 8.680710 4.894559 3.488135 7.479579 40 H 5.134925 7.231038 2.532662 5.639793 6.229185 41 H 4.191355 4.563884 4.939397 10.715334 4.593229 42 H 7.111476 6.237304 8.277352 14.914607 7.119891 43 H 6.700730 6.081632 7.437449 14.682482 6.966589 44 H 3.266001 3.955176 4.073645 10.943912 4.121030 45 H 2.527345 4.182818 2.756488 9.188505 3.751375 46 H 5.641789 6.969630 3.005056 9.656532 6.672288 47 H 6.642305 7.926125 3.473880 10.553704 7.748666 48 H 6.090953 6.952358 4.186783 11.338217 6.995109 11 12 13 14 15 11 C 0.000000 12 C 2.526088 0.000000 13 C 3.390845 1.551742 0.000000 14 C 4.798856 2.544461 1.563219 0.000000 15 C 5.897553 3.918891 2.562582 1.535184 0.000000 16 C 5.462683 2.976919 2.526379 1.506946 2.481666 17 C 7.239116 4.808989 4.825061 3.916816 4.665120 18 C 6.686606 4.390962 4.274708 3.672742 4.350738 19 C 10.358874 8.947567 8.921881 8.919468 9.277383 20 C 7.392005 5.362173 5.284513 4.936996 5.489020 21 C 8.368046 6.394769 6.521221 6.142710 6.775149 22 C 9.240611 7.468729 7.585360 7.339917 7.892629 23 C 9.242709 7.657902 7.619649 7.538345 7.942416 24 C 8.368880 6.822175 6.596087 6.599791 6.885553 25 C 7.401242 5.631361 5.345104 5.240255 5.574701 26 C 3.312736 2.515662 1.525518 2.537272 2.997944 27 C 3.738648 3.584088 2.536454 3.620994 3.662555 28 C 4.396179 4.719211 3.806166 4.763570 4.651739 29 C 4.695859 5.076657 4.348477 5.118388 5.091645 30 C 4.358448 4.386341 3.844299 4.416888 4.633983 31 C 3.668378 3.103825 2.557313 3.122511 3.614760 32 H 3.131493 4.464090 5.222200 6.638349 7.639556 33 H 1.080366 2.860526 3.597703 4.874400 5.921868 34 H 4.402952 2.664589 1.930584 2.481425 3.076286 35 H 4.909539 2.738173 2.163846 1.091710 2.153323 36 H 8.161969 5.770082 5.884590 4.952623 5.661691 37 H 8.607909 6.546508 6.809645 6.304948 7.047539 38 H 10.072004 8.326363 8.544191 8.268684 8.869779 39 H 8.619497 7.279111 6.938290 7.076233 7.228520 40 H 6.861929 5.151062 4.634491 4.619390 4.804088 41 H 4.034775 3.830627 2.733507 3.865108 3.816510 42 H 5.525910 6.123614 5.431288 6.168248 6.054431 43 H 4.998886 5.062665 4.689771 5.088414 5.344726 44 H 2.720261 1.089639 2.185026 2.812996 4.225168 45 H 3.297688 1.089269 2.176675 2.737859 4.183545 46 H 6.079569 4.222645 2.784020 2.169365 1.091291 47 H 6.847941 4.710769 3.511979 2.171209 1.091825 48 H 5.883745 4.244656 2.834514 2.176429 1.091231 16 17 18 19 20 16 C 0.000000 17 C 2.431458 0.000000 18 C 2.228431 1.363603 0.000000 19 C 7.737533 6.605297 5.699563 0.000000 20 C 3.598322 2.533121 1.473564 4.226074 0.000000 21 C 4.717458 3.027146 2.500918 3.716461 1.399143 22 C 5.972966 4.402165 3.771696 2.451972 2.418983 23 C 6.320098 5.196219 4.265632 1.433939 2.792135 24 C 5.542499 4.933529 3.763197 2.452076 2.418952 25 C 4.161169 3.753836 2.487182 3.717292 1.398368 26 C 3.869672 6.254330 5.761651 10.287875 6.766997 27 C 4.877317 7.243135 6.561428 10.529670 7.377396 28 C 6.126817 8.530508 7.910095 11.865292 8.754721 29 C 6.575913 8.989208 8.553646 12.909436 9.548835 30 C 5.869991 8.218960 7.962637 12.722327 9.092749 31 C 4.531330 6.861537 6.611666 11.478766 7.764255 32 H 6.786411 7.984991 7.083570 8.881683 7.164825 33 H 5.739596 7.647040 7.230441 11.274312 8.085540 34 H 2.440129 4.189175 3.174525 7.094024 3.779979 35 H 2.120378 4.267334 4.332050 9.797825 5.703144 36 H 3.489456 1.079297 2.205175 6.596915 2.932784 37 H 4.820012 2.742125 2.723880 4.581583 2.158343 38 H 6.858643 5.066120 4.644095 2.673019 3.401444 39 H 6.184650 5.870581 4.631915 2.673282 3.401518 40 H 3.784868 4.022113 2.686934 4.590059 2.148143 41 H 4.899809 7.145386 6.290230 9.774282 6.919830 42 H 7.639054 10.054472 9.629165 13.927382 10.618625 43 H 6.510726 8.775321 8.659270 13.610959 9.864366 44 H 3.387350 5.160201 5.010147 9.858559 6.122671 45 H 2.569772 3.955982 3.547213 8.105685 4.479140 46 H 2.769339 4.791474 4.197838 8.596649 5.101668 47 H 2.685012 4.464879 4.391916 9.447370 5.587750 48 H 3.436963 5.698884 5.407008 10.257191 6.536970 21 22 23 24 25 21 C 0.000000 22 C 1.383546 0.000000 23 C 2.405684 1.398284 0.000000 24 C 2.784395 2.422081 1.397452 0.000000 25 C 2.410308 2.784594 2.405839 1.384452 0.000000 26 C 8.031172 9.070154 9.025336 7.925052 6.718518 27 C 8.701649 9.608522 9.365382 8.151647 7.069431 28 C 10.081776 10.989952 10.724291 9.489580 8.430415 29 C 10.838412 11.845554 11.706132 10.526788 9.387078 30 C 10.316001 11.422069 11.444714 10.360312 9.132902 31 C 8.962510 10.091363 10.173504 9.140375 7.882323 32 H 7.931949 8.370658 8.094864 7.338073 6.842307 33 H 9.087648 10.045927 10.107126 9.217523 8.169047 34 H 5.104130 5.994923 5.838689 4.726570 3.538897 35 H 6.796963 8.065354 8.393757 7.543060 6.170904 36 H 2.929379 4.246347 5.260228 5.271165 4.275120 37 H 1.083869 2.131756 3.383451 3.868058 3.397080 38 H 2.144833 1.083643 2.155217 3.403647 3.868213 39 H 3.868163 3.403803 2.154396 1.083775 2.145875 40 H 3.390965 3.867395 3.388152 2.140540 1.082822 41 H 8.262991 9.055606 8.680851 7.414218 6.432914 42 H 11.915126 12.911525 12.743712 11.543929 10.425670 43 H 11.040329 12.198485 12.304698 11.266956 10.007045 44 H 7.075958 8.228263 8.539704 7.772296 6.543904 45 H 5.409189 6.502449 6.797819 6.086749 4.905607 46 H 6.454977 7.444589 7.324656 6.171455 4.939794 47 H 6.782525 7.941302 8.096724 7.134881 5.820803 48 H 7.837139 8.942132 8.944440 7.837409 6.554306 26 27 28 29 30 26 C 0.000000 27 C 1.392547 0.000000 28 C 2.402433 1.383655 0.000000 29 C 2.823037 2.427182 1.382901 0.000000 30 C 2.441806 2.784350 2.377392 1.389081 0.000000 31 C 1.392740 2.374700 2.713561 2.389431 1.382147 32 H 5.626321 5.613681 6.430496 7.190110 7.200970 33 H 3.164832 3.688177 4.092790 4.082156 3.605131 34 H 3.200492 3.617492 4.999841 5.880690 5.636157 35 H 2.762580 4.037290 4.988972 5.045994 4.093919 36 H 7.308885 8.318793 9.600948 10.029647 9.215583 37 H 8.330676 9.141652 10.507554 11.150269 10.503688 38 H 10.045280 10.629401 12.012583 12.838154 12.368186 39 H 8.149223 8.191862 9.477238 10.607007 10.581913 40 H 5.905347 6.139615 7.478491 8.484809 8.323066 41 H 2.145737 1.081262 2.143895 3.400175 3.865483 42 H 3.905891 3.401568 2.144078 1.083109 2.163078 43 H 3.407310 3.867063 3.375432 2.163430 1.083320 44 H 2.740239 3.988371 4.920805 4.975903 4.040551 45 H 3.461012 4.488568 5.708087 6.129247 5.423513 46 H 3.319533 3.648926 4.727676 5.433381 5.217188 47 H 4.007836 4.724182 5.633728 5.956883 5.404877 48 H 2.672047 3.194739 3.927257 4.236395 3.850234 31 32 33 34 35 31 C 0.000000 32 H 6.466650 0.000000 33 H 3.108068 4.161413 0.000000 34 H 4.434605 5.025469 4.981731 0.000000 35 H 2.827674 7.126831 4.779531 3.483537 0.000000 36 H 7.860825 8.795778 8.574194 5.229824 5.211724 37 H 9.128275 8.392174 9.260531 5.631694 6.806294 38 H 11.022053 9.122685 10.880097 7.017000 8.931391 39 H 9.437795 7.385588 9.494705 5.012950 8.081881 40 H 7.131084 6.482849 7.592127 2.757260 5.633153 41 H 3.363398 5.279776 4.251563 3.182989 4.521216 42 H 3.383789 7.968445 4.846553 6.933483 6.052143 43 H 2.132492 7.986643 4.102422 6.554123 4.562388 44 H 2.800379 5.158688 2.678047 3.645081 2.561228 45 H 4.099036 4.602402 3.784113 2.559621 3.029039 46 H 4.242052 7.415653 6.258403 2.652867 3.060117 47 H 4.428709 8.596597 6.839669 3.881040 2.514203 48 H 3.069441 7.888423 5.749673 3.754253 2.473973 36 37 38 39 40 36 H 0.000000 37 H 2.317414 0.000000 38 H 4.708698 2.455946 0.000000 39 H 6.282527 4.951799 4.298345 0.000000 40 H 4.744224 4.292400 4.951024 2.470158 0.000000 41 H 8.221328 8.814276 10.098847 7.351819 5.457175 42 H 11.090912 12.232531 13.909316 11.583131 9.503125 43 H 9.723091 11.144204 13.112735 11.541377 9.239558 44 H 6.055803 7.086019 9.031779 8.287568 6.108891 45 H 4.864391 5.511904 7.317954 6.657001 4.600153 46 H 5.799076 6.885320 8.468643 6.398572 4.060794 47 H 5.351928 6.963215 8.869575 7.554342 5.163231 48 H 6.692104 8.110784 9.929413 8.104935 5.719200 41 42 43 44 45 41 H 0.000000 42 H 4.282664 0.000000 43 H 4.948303 2.524195 0.000000 44 H 4.479101 5.975013 4.514215 0.000000 45 H 4.571363 7.187015 6.069598 1.770060 0.000000 46 H 3.490705 6.387092 6.050539 4.763292 4.411525 47 H 4.893441 6.869965 5.983052 4.909099 4.829192 48 H 3.557930 5.131421 4.544788 4.418057 4.745203 46 47 48 46 H 0.000000 47 H 1.773182 0.000000 48 H 1.772499 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298844 0.0724543 0.0654933 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4626575990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000916 0.000409 -0.000304 Rot= 1.000000 -0.000009 -0.000005 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2140 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1158. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841729 A.U. after 8 cycles NFock= 8 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 -0.000001480 0.000035614 0.000013352 2 9 0.000004092 0.000007855 -0.000006962 3 9 0.000008549 -0.000002047 -0.000005925 4 8 -0.000006276 -0.000007538 -0.000020030 5 7 -0.000030512 0.000033138 -0.000006002 6 7 0.000019748 0.000007264 -0.000008416 7 7 0.000006683 0.000002587 -0.000000069 8 7 -0.000027522 0.000015060 0.000009517 9 7 -0.000032530 -0.000040807 -0.000004273 10 6 0.000006059 -0.000016581 0.000019913 11 6 0.000002327 -0.000020039 0.000006635 12 6 0.000004358 -0.000040395 -0.000007522 13 6 -0.000016112 0.000033126 -0.000014902 14 6 -0.000014702 -0.000021828 0.000000727 15 6 0.000015685 0.000011870 0.000006296 16 6 0.000047596 -0.000035792 -0.000021612 17 6 -0.000007304 -0.000027703 -0.000021106 18 6 0.000012294 0.000009728 0.000019014 19 6 0.000067708 0.000070441 0.000008303 20 6 0.000005117 -0.000000183 0.000004285 21 6 0.000004844 0.000001239 -0.000027191 22 6 0.000022165 -0.000015429 -0.000011229 23 6 -0.000039403 -0.000030280 0.000005106 24 6 -0.000002354 -0.000009386 0.000015683 25 6 -0.000023187 0.000014989 0.000008422 26 6 -0.000003352 -0.000012391 0.000013445 27 6 0.000003027 0.000004419 -0.000004297 28 6 -0.000013379 0.000000485 0.000026446 29 6 0.000001754 0.000001000 -0.000006386 30 6 0.000005480 0.000000132 -0.000009266 31 6 -0.000004733 -0.000002377 0.000026923 32 1 0.000003576 0.000003533 -0.000002404 33 1 -0.000004990 0.000003984 0.000002138 34 1 -0.000002159 0.000011234 -0.000001411 35 1 0.000002491 0.000003369 0.000000300 36 1 0.000001773 -0.000000844 -0.000001058 37 1 -0.000001863 0.000000558 -0.000001978 38 1 0.000004326 -0.000003986 -0.000003775 39 1 -0.000006063 -0.000000856 0.000004998 40 1 -0.000005174 0.000003171 -0.000003233 41 1 0.000004412 -0.000002859 -0.000002558 42 1 -0.000001090 0.000001388 0.000001407 43 1 0.000000772 0.000001349 0.000000165 44 1 -0.000001035 0.000008113 -0.000012483 45 1 0.000007267 0.000005255 0.000008063 46 1 -0.000005921 -0.000000079 -0.000002772 47 1 -0.000009921 -0.000003901 0.000000755 48 1 -0.000001042 0.000004398 0.000004969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070441 RMS 0.000016293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085816 RMS 0.000009666 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= -5.44D-08 DEPred=-1.98D-07 R= 2.74D-01 Trust test= 2.74D-01 RLast= 5.84D-03 DXMaxT set to 1.02D-01 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00295 0.00317 0.00730 0.00959 Eigenvalues --- 0.01036 0.01116 0.01284 0.01600 0.01638 Eigenvalues --- 0.01811 0.01868 0.02029 0.02120 0.02124 Eigenvalues --- 0.02176 0.02183 0.02211 0.02213 0.02220 Eigenvalues --- 0.02227 0.02237 0.02243 0.02245 0.02261 Eigenvalues --- 0.02264 0.02274 0.02283 0.02300 0.02302 Eigenvalues --- 0.02390 0.02477 0.02526 0.02572 0.03077 Eigenvalues --- 0.03735 0.04421 0.04601 0.05117 0.05389 Eigenvalues --- 0.05513 0.05605 0.05715 0.05989 0.06358 Eigenvalues --- 0.06899 0.08129 0.08530 0.09595 0.12743 Eigenvalues --- 0.15511 0.15728 0.15980 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16021 0.16157 0.16497 0.17161 Eigenvalues --- 0.18654 0.19263 0.20879 0.22026 0.22069 Eigenvalues --- 0.22396 0.22894 0.23155 0.23545 0.23721 Eigenvalues --- 0.23878 0.24458 0.24733 0.24944 0.24974 Eigenvalues --- 0.24996 0.25019 0.25196 0.25847 0.26136 Eigenvalues --- 0.26675 0.27838 0.28978 0.29656 0.30601 Eigenvalues --- 0.31001 0.32754 0.33495 0.34573 0.34628 Eigenvalues --- 0.34697 0.34750 0.35022 0.35060 0.35379 Eigenvalues --- 0.35462 0.35532 0.35574 0.35593 0.35619 Eigenvalues --- 0.35653 0.35835 0.35940 0.36109 0.36264 Eigenvalues --- 0.38220 0.40263 0.40551 0.42178 0.42797 Eigenvalues --- 0.43386 0.43492 0.44645 0.46081 0.46713 Eigenvalues --- 0.47069 0.47099 0.47254 0.47332 0.47749 Eigenvalues --- 0.48174 0.48566 0.50002 0.50560 0.52336 Eigenvalues --- 0.52563 0.53311 0.54013 0.56077 0.60495 Eigenvalues --- 0.64485 0.65267 1.29710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.21053041D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72806 0.38487 0.02362 -0.04775 -0.09697 RFO-DIIS coefs: -0.00042 -0.00631 0.00389 0.00223 0.00879 Iteration 1 RMS(Cart)= 0.00029289 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00001 0.00002 0.00001 0.00003 3.27774 R2 3.24727 -0.00000 -0.00001 0.00001 -0.00000 3.24727 R3 2.56424 -0.00001 0.00001 -0.00001 -0.00001 2.56424 R4 2.54424 0.00001 -0.00002 0.00002 0.00000 2.54424 R5 2.65935 -0.00001 -0.00003 0.00002 -0.00001 2.65934 R6 1.84690 -0.00001 -0.00003 0.00001 -0.00002 1.84688 R7 2.55581 0.00002 0.00002 -0.00000 0.00002 2.55583 R8 2.53895 -0.00001 0.00000 -0.00001 -0.00001 2.53895 R9 2.73860 0.00001 0.00001 -0.00000 0.00001 2.73860 R10 2.48981 -0.00001 0.00001 -0.00002 -0.00002 2.48980 R11 2.56694 0.00000 -0.00000 0.00002 0.00002 2.56696 R12 2.49354 0.00001 0.00002 -0.00001 0.00001 2.49355 R13 2.45799 -0.00001 0.00000 -0.00001 -0.00001 2.45799 R14 2.61095 0.00001 0.00001 -0.00000 0.00001 2.61095 R15 2.18720 -0.00001 0.00001 -0.00000 0.00000 2.18720 R16 2.04292 0.00000 0.00001 -0.00001 0.00000 2.04292 R17 2.04160 0.00000 -0.00001 0.00001 0.00000 2.04160 R18 2.93237 -0.00001 0.00004 -0.00004 -0.00001 2.93236 R19 2.05912 0.00001 -0.00002 0.00002 0.00001 2.05912 R20 2.05842 0.00000 -0.00001 0.00002 0.00000 2.05842 R21 2.95406 -0.00000 0.00001 0.00001 0.00002 2.95408 R22 2.88281 -0.00003 0.00008 -0.00015 -0.00006 2.88275 R23 2.90108 -0.00001 0.00000 -0.00003 -0.00003 2.90105 R24 2.84771 -0.00000 0.00002 -0.00002 -0.00001 2.84771 R25 2.06303 -0.00000 -0.00002 0.00002 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00001 -0.00001 2.06223 R27 2.06325 0.00001 -0.00002 0.00003 0.00001 2.06326 R28 2.06213 -0.00000 0.00002 -0.00002 -0.00001 2.06212 R29 2.57684 -0.00000 0.00000 -0.00001 -0.00000 2.57683 R30 2.03958 -0.00000 0.00001 -0.00001 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00001 0.00002 0.00001 2.78464 R32 2.70975 0.00001 -0.00003 0.00004 0.00001 2.70976 R33 2.64400 -0.00002 0.00003 -0.00005 -0.00002 2.64398 R34 2.64253 -0.00003 0.00005 -0.00007 -0.00003 2.64251 R35 2.61452 0.00002 -0.00003 0.00005 0.00002 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64237 -0.00003 0.00005 -0.00008 -0.00003 2.64235 R38 2.04779 -0.00000 0.00001 -0.00002 -0.00001 2.04778 R39 2.64080 -0.00001 0.00002 -0.00004 -0.00001 2.64079 R40 2.61624 0.00002 -0.00003 0.00005 0.00002 2.61626 R41 2.04804 -0.00001 0.00001 -0.00003 -0.00001 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63153 0.00000 0.00001 -0.00000 0.00001 2.63154 R44 2.63190 -0.00000 0.00002 -0.00004 -0.00002 2.63188 R45 2.61473 -0.00002 0.00002 -0.00004 -0.00002 2.61471 R46 2.04329 0.00000 -0.00001 0.00001 0.00001 2.04330 R47 2.61330 -0.00000 0.00001 0.00000 0.00001 2.61331 R48 2.62498 -0.00000 -0.00001 0.00001 -0.00001 2.62498 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61188 0.00001 -0.00001 0.00003 0.00002 2.61190 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00002 -0.00004 -0.00001 1.56252 A2 1.86269 -0.00001 -0.00010 0.00010 0.00000 1.86269 A3 1.90975 -0.00001 -0.00005 0.00004 -0.00001 1.90974 A4 2.11333 -0.00000 0.00004 -0.00009 -0.00004 2.11329 A5 2.25980 0.00001 0.00001 0.00004 0.00005 2.25985 A6 1.79153 0.00001 0.00010 -0.00007 0.00002 1.79155 A7 1.78798 0.00000 0.00007 -0.00007 0.00001 1.78799 A8 1.96037 0.00001 -0.00004 0.00006 0.00002 1.96039 A9 2.00637 -0.00001 -0.00011 0.00009 -0.00002 2.00635 A10 2.12457 0.00001 0.00004 -0.00001 0.00003 2.12460 A11 2.15222 -0.00000 0.00006 -0.00007 -0.00001 2.15221 A12 1.92915 0.00000 -0.00001 0.00002 0.00000 1.92915 A13 2.14580 -0.00000 -0.00002 -0.00001 -0.00003 2.14576 A14 2.20820 0.00000 0.00003 -0.00000 0.00003 2.20823 A15 1.96759 0.00002 -0.00005 0.00008 0.00002 1.96762 A16 1.89736 -0.00001 0.00008 -0.00011 -0.00004 1.89732 A17 1.85727 -0.00001 0.00005 -0.00008 -0.00003 1.85724 A18 1.92696 -0.00001 0.00000 -0.00003 -0.00003 1.92693 A19 1.91586 0.00000 -0.00002 0.00007 0.00005 1.91592 A20 1.89638 0.00001 -0.00006 0.00007 0.00002 1.89640 A21 1.91508 0.00001 -0.00001 0.00005 0.00004 1.91513 A22 1.92462 -0.00001 -0.00013 0.00010 -0.00002 1.92460 A23 1.87002 -0.00001 0.00004 -0.00010 -0.00006 1.86996 A24 1.91185 -0.00001 0.00003 -0.00002 0.00001 1.91186 A25 1.91406 0.00000 0.00002 -0.00003 -0.00001 1.91406 A26 1.92783 0.00001 0.00005 -0.00001 0.00004 1.92787 A27 1.94768 0.00000 -0.00007 0.00008 0.00001 1.94768 A28 1.93269 0.00000 -0.00009 0.00008 -0.00001 1.93268 A29 1.88250 -0.00000 0.00010 -0.00012 -0.00002 1.88248 A30 1.90804 0.00000 0.00004 0.00002 0.00005 1.90810 A31 1.90143 0.00000 0.00000 -0.00001 -0.00001 1.90142 A32 1.89024 0.00000 0.00004 -0.00006 -0.00002 1.89022 A33 1.92382 0.00001 -0.00003 0.00008 0.00005 1.92387 A34 1.92581 0.00000 -0.00001 -0.00000 -0.00001 1.92580 A35 1.93366 -0.00001 0.00003 -0.00008 -0.00005 1.93361 A36 1.89591 -0.00000 0.00001 0.00000 0.00001 1.89592 A37 1.89560 0.00000 0.00000 0.00001 0.00001 1.89561 A38 1.88808 0.00000 0.00000 -0.00001 -0.00001 1.88807 A39 1.98334 -0.00001 0.00000 -0.00001 -0.00001 1.98333 A40 2.14230 -0.00003 0.00007 -0.00017 -0.00010 2.14221 A41 2.15716 0.00004 -0.00006 0.00018 0.00011 2.15727 A42 1.92817 0.00000 -0.00005 0.00007 0.00002 1.92819 A43 2.10937 -0.00000 0.00002 -0.00002 0.00000 2.10938 A44 2.24542 -0.00000 0.00003 -0.00004 -0.00002 2.24540 A45 1.99028 -0.00001 0.00006 -0.00009 -0.00002 1.99026 A46 2.08639 0.00000 -0.00004 0.00005 0.00001 2.08640 A47 2.20644 0.00001 -0.00002 0.00003 0.00001 2.20645 A48 2.11238 0.00001 -0.00002 0.00005 0.00003 2.11241 A49 2.09402 -0.00000 -0.00002 0.00002 -0.00001 2.09402 A50 2.07679 -0.00001 0.00004 -0.00006 -0.00003 2.07676 A51 2.10754 0.00001 -0.00002 0.00004 0.00001 2.10755 A52 2.09805 -0.00001 0.00003 -0.00005 -0.00002 2.09803 A53 2.07747 -0.00000 -0.00001 0.00001 0.00000 2.07747 A54 2.08943 0.00001 -0.00002 0.00003 0.00001 2.08944 A55 2.09924 0.00000 -0.00002 0.00003 0.00001 2.09925 A56 2.09449 -0.00001 0.00004 -0.00006 -0.00002 2.09447 A57 2.09317 0.00001 -0.00002 0.00004 0.00001 2.09318 A58 2.09433 0.00000 -0.00003 0.00004 0.00001 2.09434 A59 2.09569 -0.00001 0.00005 -0.00007 -0.00002 2.09566 A60 2.08956 0.00001 -0.00003 0.00004 0.00001 2.08957 A61 2.09419 -0.00001 0.00004 -0.00006 -0.00002 2.09417 A62 2.09943 0.00000 -0.00001 0.00001 0.00001 2.09944 A63 2.10733 0.00000 -0.00001 0.00003 0.00001 2.10734 A64 2.08390 -0.00001 0.00003 -0.00007 -0.00004 2.08387 A65 2.09193 0.00000 -0.00002 0.00004 0.00002 2.09195 A66 2.10608 -0.00002 0.00001 -0.00003 -0.00002 2.10606 A67 2.13518 0.00002 0.00002 -0.00001 0.00001 2.13518 A68 2.04183 0.00000 -0.00003 0.00004 0.00001 2.04184 A69 2.09176 0.00000 0.00002 -0.00001 0.00000 2.09176 A70 2.09063 0.00000 -0.00002 0.00004 0.00002 2.09065 A71 2.10080 -0.00000 0.00001 -0.00003 -0.00002 2.10078 A72 2.06800 -0.00000 0.00001 -0.00001 0.00000 2.06800 A73 2.07465 -0.00000 0.00000 -0.00000 0.00000 2.07465 A74 2.14054 0.00000 -0.00001 0.00001 -0.00001 2.14053 A75 2.06136 -0.00000 0.00001 -0.00001 0.00000 2.06137 A76 2.09968 0.00000 -0.00001 0.00001 -0.00000 2.09968 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07930 0.00000 -0.00001 0.00001 0.00000 2.07931 A79 2.12243 -0.00000 0.00000 -0.00001 -0.00001 2.12243 A80 2.08145 -0.00000 0.00001 -0.00000 0.00000 2.08145 A81 2.07792 0.00002 0.00000 0.00001 0.00001 2.07794 A82 2.05368 -0.00001 -0.00003 0.00003 0.00000 2.05369 A83 2.15157 -0.00001 0.00003 -0.00004 -0.00001 2.15156 A84 3.14170 -0.00002 -0.00001 -0.00021 -0.00022 3.14148 A85 3.14056 0.00009 0.00074 0.00067 0.00141 3.14197 D1 0.00075 -0.00002 -0.00016 -0.00026 -0.00042 0.00032 D2 3.11365 -0.00001 0.00014 -0.00037 -0.00023 3.11343 D3 0.00644 0.00002 0.00014 0.00029 0.00043 0.00687 D4 -3.11461 0.00001 0.00008 0.00006 0.00014 -3.11447 D5 1.27245 -0.00001 0.00010 -0.00044 -0.00034 1.27211 D6 -0.83498 -0.00000 0.00015 -0.00051 -0.00036 -0.83534 D7 -2.93382 -0.00001 0.00014 -0.00050 -0.00036 -2.93418 D8 0.00086 0.00000 0.00001 0.00001 0.00002 0.00088 D9 3.11852 -0.00000 0.00008 -0.00018 -0.00010 3.11842 D10 -0.00140 -0.00000 0.00002 -0.00005 -0.00003 -0.00143 D11 -3.13404 0.00000 -0.00005 0.00011 0.00006 -3.13398 D12 -3.11644 0.00000 -0.00006 0.00016 0.00010 -3.11634 D13 0.03411 0.00001 -0.00012 0.00032 0.00020 0.03430 D14 -1.55970 0.00000 0.00005 0.00009 0.00015 -1.55956 D15 2.58098 0.00000 0.00003 0.00017 0.00020 2.58118 D16 0.54137 0.00001 0.00003 0.00018 0.00021 0.54158 D17 1.55265 -0.00000 0.00014 -0.00014 -0.00000 1.55265 D18 -0.58986 0.00000 0.00011 -0.00006 0.00005 -0.58981 D19 -2.62946 0.00000 0.00011 -0.00005 0.00006 -2.62940 D20 -0.00008 -0.00000 -0.00003 0.00004 0.00000 -0.00008 D21 3.13443 -0.00000 -0.00001 0.00000 -0.00001 3.13442 D22 -0.00072 0.00000 0.00005 -0.00007 -0.00002 -0.00074 D23 -3.13510 -0.00000 0.00002 -0.00003 -0.00001 -3.13511 D24 0.00124 0.00000 -0.00004 0.00007 0.00003 0.00128 D25 3.13349 -0.00000 0.00003 -0.00010 -0.00007 3.13342 D26 -0.00771 0.00001 0.00013 0.00016 0.00029 -0.00742 D27 -3.12034 0.00001 -0.00018 0.00027 0.00010 -3.12024 D28 0.01300 0.00000 -0.00001 0.00007 0.00005 0.01305 D29 -3.14049 -0.00000 -0.00005 -0.00005 -0.00009 -3.14058 D30 0.92742 -0.00000 0.00007 -0.00001 0.00007 0.92748 D31 3.04255 -0.00001 -0.00007 0.00014 0.00007 3.04262 D32 -1.12218 0.00001 0.00002 0.00010 0.00012 -1.12206 D33 3.05327 -0.00000 0.00014 -0.00013 0.00001 3.05328 D34 -1.11478 -0.00001 -0.00001 0.00002 0.00001 -1.11476 D35 1.00367 0.00001 0.00009 -0.00002 0.00006 1.00374 D36 -1.13969 -0.00000 0.00006 -0.00001 0.00005 -1.13964 D37 0.97544 -0.00001 -0.00009 0.00014 0.00005 0.97550 D38 3.09389 0.00001 0.00001 0.00010 0.00010 3.09400 D39 -1.05526 0.00000 -0.00002 0.00001 -0.00000 -1.05526 D40 1.07455 0.00001 -0.00009 0.00015 0.00006 1.07461 D41 3.14004 0.00000 -0.00004 0.00005 0.00001 3.14006 D42 3.11856 -0.00000 0.00006 -0.00010 -0.00004 3.11852 D43 -1.03481 0.00000 -0.00001 0.00003 0.00002 -1.03479 D44 1.03068 0.00000 0.00004 -0.00007 -0.00003 1.03065 D45 1.00843 -0.00001 -0.00002 -0.00005 -0.00007 1.00836 D46 3.13824 -0.00001 -0.00008 0.00008 -0.00000 3.13824 D47 -1.07945 -0.00001 -0.00004 -0.00001 -0.00005 -1.07950 D48 -0.00983 -0.00000 0.00010 -0.00016 -0.00006 -0.00989 D49 -3.13611 0.00000 -0.00003 0.00005 0.00002 -3.13609 D50 2.06775 0.00000 0.00012 -0.00017 -0.00005 2.06770 D51 -1.05854 0.00000 -0.00001 0.00004 0.00004 -1.05850 D52 -2.10662 0.00000 0.00020 -0.00022 -0.00002 -2.10664 D53 1.05028 0.00001 0.00008 -0.00001 0.00006 1.05034 D54 1.00352 0.00000 -0.00006 0.00020 0.00014 1.00366 D55 3.09751 0.00000 -0.00008 0.00026 0.00018 3.09768 D56 -1.09513 0.00000 -0.00006 0.00019 0.00012 -1.09500 D57 -1.14043 -0.00000 0.00008 0.00004 0.00012 -1.14031 D58 0.95356 0.00000 0.00006 0.00009 0.00015 0.95371 D59 3.04411 -0.00000 0.00008 0.00002 0.00010 3.04421 D60 3.08018 -0.00000 0.00001 0.00010 0.00012 3.08030 D61 -1.10902 0.00000 -0.00000 0.00016 0.00015 -1.10887 D62 0.98153 -0.00000 0.00001 0.00009 0.00010 0.98163 D63 2.38669 -0.00001 -0.00006 -0.00017 -0.00023 2.38646 D64 -0.78645 0.00000 0.00027 -0.00029 -0.00001 -0.78647 D65 -1.74364 -0.00000 -0.00019 -0.00001 -0.00019 -1.74384 D66 1.36640 0.00000 0.00014 -0.00012 0.00002 1.36642 D67 0.32591 -0.00000 -0.00015 -0.00004 -0.00019 0.32572 D68 -2.84723 0.00000 0.00018 -0.00015 0.00003 -2.84720 D69 -0.01217 -0.00002 -0.00011 -0.00026 -0.00037 -0.01254 D70 -3.14091 -0.00001 -0.00007 -0.00014 -0.00021 -3.14112 D71 3.10685 -0.00000 -0.00004 -0.00001 -0.00005 3.10680 D72 -0.02189 0.00000 -0.00000 0.00011 0.00011 -0.02178 D73 2.84310 0.00001 0.00004 0.00020 0.00024 2.84334 D74 -0.30013 0.00001 0.00005 0.00017 0.00021 -0.29992 D75 -0.31199 0.00000 0.00000 0.00007 0.00007 -0.31191 D76 2.82796 -0.00000 0.00001 0.00004 0.00005 2.82801 D77 3.12967 -0.00000 -0.00002 0.00002 -0.00000 3.12966 D78 -0.02949 -0.00000 0.00001 -0.00001 -0.00000 -0.02949 D79 -0.01030 0.00000 -0.00003 0.00005 0.00002 -0.01028 D80 3.11374 0.00000 0.00000 0.00002 0.00002 3.11376 D81 -3.13288 0.00000 0.00001 0.00001 0.00002 -3.13287 D82 0.00075 0.00000 0.00000 0.00001 0.00002 0.00077 D83 0.00710 -0.00000 0.00001 -0.00002 -0.00001 0.00709 D84 3.14073 0.00000 0.00001 -0.00002 -0.00001 3.14073 D85 0.00659 0.00000 0.00003 -0.00003 -0.00000 0.00659 D86 3.13918 -0.00000 0.00003 -0.00005 -0.00002 3.13916 D87 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11765 D88 0.01494 -0.00000 -0.00000 -0.00002 -0.00002 0.01492 D89 3.13854 -0.00000 -0.00001 -0.00005 -0.00007 3.13848 D90 0.00041 -0.00000 -0.00002 -0.00001 -0.00003 0.00038 D91 0.00593 -0.00000 -0.00001 -0.00004 -0.00005 0.00588 D92 -3.13220 -0.00000 -0.00002 0.00001 -0.00001 -3.13221 D93 3.14149 0.00001 0.00000 0.00008 0.00008 3.14157 D94 0.00335 0.00000 0.00001 0.00003 0.00004 0.00340 D95 -0.00356 0.00000 0.00000 0.00004 0.00004 -0.00352 D96 3.14148 0.00000 0.00001 -0.00001 0.00001 3.14149 D97 -0.00025 -0.00000 -0.00000 -0.00002 -0.00002 -0.00028 D98 -3.13386 -0.00000 0.00000 -0.00002 -0.00002 -3.13388 D99 3.13788 0.00000 -0.00001 0.00002 0.00001 3.13789 D100 0.00427 0.00000 -0.00001 0.00002 0.00001 0.00429 D101 -3.12683 0.00000 -0.00005 0.00009 0.00004 -3.12679 D102 0.01489 0.00000 -0.00005 0.00011 0.00006 0.01495 D103 0.00025 -0.00000 0.00006 -0.00010 -0.00004 0.00021 D104 -3.14121 -0.00000 0.00007 -0.00009 -0.00002 -3.14124 D105 -0.01154 0.00000 0.00013 -0.00018 -0.00006 -0.01160 D106 3.12686 -0.00000 0.00002 -0.00003 -0.00002 3.12685 D107 -3.13836 0.00000 0.00001 0.00002 0.00002 -3.13833 D108 0.00005 0.00000 -0.00010 0.00017 0.00007 0.00011 D109 3.14087 0.00000 -0.00002 0.00003 0.00001 3.14088 D110 -0.00038 -0.00000 0.00002 -0.00004 -0.00002 -0.00040 D111 -0.00085 -0.00000 -0.00003 0.00002 -0.00001 -0.00086 D112 3.14108 -0.00000 0.00002 -0.00005 -0.00003 3.14105 D113 -3.14106 0.00000 -0.00003 0.00005 0.00003 -3.14103 D114 0.00052 -0.00000 0.00002 -0.00003 -0.00001 0.00051 D115 0.00019 0.00000 -0.00007 0.00013 0.00005 0.00024 D116 -3.14142 0.00000 -0.00003 0.00004 0.00001 -3.14141 D117 0.00011 -0.00000 0.00003 -0.00006 -0.00003 0.00008 D118 -3.14101 -0.00000 0.00003 -0.00007 -0.00004 -3.14105 D119 -3.14147 0.00000 -0.00001 0.00003 0.00001 -3.14145 D120 0.00060 -0.00000 -0.00002 0.00002 0.00000 0.00060 D121 3.13822 -0.00000 -0.00005 0.00006 0.00001 3.13822 D122 -0.00023 -0.00000 0.00006 -0.00009 -0.00003 -0.00026 D123 -0.00384 -0.00000 -0.00005 0.00007 0.00002 -0.00382 D124 3.14090 -0.00000 0.00006 -0.00008 -0.00002 3.14088 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002318 0.000006 NO RMS Displacement 0.000293 0.000004 NO Predicted change in Energy=-1.083133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978011 7.926830 6.673939 2 9 0 -1.989014 10.819031 2.821690 3 9 0 2.368272 9.375776 -0.054281 4 8 0 1.084612 8.418612 4.470715 5 7 0 1.125618 11.198019 5.089012 6 7 0 2.143264 10.919645 5.935253 7 7 0 2.701270 12.624094 4.566017 8 7 0 -0.492419 7.381457 6.489984 9 7 0 3.769179 4.253830 11.989617 10 6 0 3.059918 11.798029 5.582961 11 6 0 1.479449 12.213533 4.283614 12 6 0 -0.101886 10.428150 5.116122 13 6 0 -0.054966 9.191440 4.180046 14 6 0 -1.351126 8.339364 4.374022 15 6 0 -1.368776 7.117992 3.444136 16 6 0 -1.478476 7.879722 5.803492 17 6 0 -2.193802 7.228855 8.034334 18 6 0 -0.874550 7.012711 7.765515 19 6 0 2.985261 4.721843 11.278244 20 6 0 0.120975 6.429589 8.682196 21 6 0 -0.114111 6.371855 10.060230 22 6 0 0.818538 5.810375 10.914127 23 6 0 2.013768 5.301308 10.396986 24 6 0 2.263907 5.360574 9.023388 25 6 0 1.321994 5.921233 8.177694 26 6 0 0.070138 9.649322 2.730289 27 6 0 1.179362 9.294822 1.966647 28 6 0 1.283910 9.734106 0.658760 29 6 0 0.321131 10.524481 0.058102 30 6 0 -0.790737 10.885381 0.808461 31 6 0 -0.892595 10.445582 2.114814 32 1 0 4.018508 11.849872 6.080071 33 1 0 0.824115 12.618382 3.526098 34 1 0 0.912227 7.972952 5.323263 35 1 0 -2.207581 8.974865 4.140666 36 1 0 -2.744054 7.003087 8.934960 37 1 0 -1.026833 6.783311 10.475456 38 1 0 0.629503 5.771723 11.980449 39 1 0 3.190809 4.965674 8.624064 40 1 0 1.510416 5.961807 7.112163 41 1 0 1.954327 8.677386 2.399474 42 1 0 0.441535 10.846892 -0.968875 43 1 0 -1.579185 11.502259 0.394469 44 1 0 -0.930046 11.081019 4.841835 45 1 0 -0.239738 10.104908 6.147152 46 1 0 -0.486705 6.499196 3.617187 47 1 0 -2.259799 6.514218 3.627533 48 1 0 -1.376956 7.427894 2.397872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917598 0.000000 3 F 8.714995 5.416654 0.000000 4 O 4.647683 4.234203 4.799951 0.000000 5 N 5.482011 3.871087 5.596269 2.847644 0.000000 6 N 5.977462 5.174951 6.189400 3.085576 1.352486 7 N 7.665629 5.319746 5.657704 4.506522 2.188583 8 N 2.551360 5.245293 7.415407 2.764085 4.375719 9 N 9.341945 12.661340 13.162536 9.004788 10.140440 10 C 7.254861 5.837360 6.174478 4.069322 2.084590 11 C 6.630116 4.013987 5.259297 3.819991 1.343552 12 C 4.117705 2.996407 5.825997 2.421275 1.449206 13 C 4.045113 2.869621 4.882170 1.407264 2.499272 14 C 2.847202 2.994225 5.875196 2.438944 3.849335 15 C 3.698037 3.803923 5.594823 2.960506 5.057098 16 C 1.734504 4.217977 7.165832 2.938728 4.278187 17 C 1.718379 6.332690 9.531394 4.986271 5.953800 18 C 2.540020 6.338100 8.789151 4.082962 5.355478 19 C 8.187318 11.551295 12.266454 7.976279 9.149083 20 C 3.984789 7.620025 9.489805 4.756194 6.054602 21 C 4.699664 8.699948 10.839238 6.071970 7.038593 22 C 6.072261 9.922526 11.636998 6.956382 7.940590 23 C 6.758128 10.190811 11.223009 6.760296 7.983395 24 C 6.291525 9.292101 9.926571 5.609738 7.130973 25 C 4.977322 7.977341 8.988547 4.476041 6.117433 26 C 5.273573 2.369954 3.620784 2.360697 3.012653 27 C 6.427577 3.618414 2.346106 2.654633 3.657077 28 C 7.590297 4.070302 1.346354 4.037480 4.668537 29 C 7.835906 3.613993 2.350093 4.948610 5.139154 30 C 6.923945 2.343792 3.605907 4.797289 4.700348 31 C 5.610588 1.356935 4.059891 3.683507 3.672220 32 H 8.043272 6.911584 6.817235 4.792839 3.126647 33 H 6.809973 3.412851 5.071294 4.312567 2.133316 34 H 4.118302 4.772341 5.745082 0.977327 3.240596 35 H 2.847703 2.277811 6.220670 3.355128 4.117279 36 H 2.453621 7.245936 10.609995 6.049123 6.882088 37 H 4.423377 8.705915 11.363229 6.571859 7.289477 38 H 6.768877 10.780297 12.682556 7.975541 8.785369 39 H 7.115179 9.734470 9.769301 5.797340 7.456791 40 H 4.919282 7.365242 7.984298 3.632416 5.626644 41 H 6.569805 4.507200 2.584572 2.261284 3.778090 42 H 8.867506 4.502969 2.590942 5.991597 6.106493 43 H 7.360173 2.554636 4.506187 5.763721 5.426533 44 H 4.183261 2.295874 6.144811 3.359313 2.073774 45 H 3.538315 3.824740 6.766913 2.721753 2.044198 46 H 4.193862 4.642276 5.468572 2.623300 5.181196 47 H 3.433932 4.387952 6.569879 3.939894 5.961121 48 H 4.593154 3.471894 4.882011 3.367124 5.264880 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446721 6.433238 0.000000 9 N 9.150520 11.238843 7.628187 0.000000 10 C 1.317545 1.358376 5.740027 9.922865 0.000000 11 C 2.200616 1.319530 5.666154 11.312923 2.087781 12 C 2.439926 3.603119 3.364871 10.017600 3.477285 13 C 3.301463 4.419155 2.967022 9.999674 4.297090 14 C 4.615848 5.900651 2.476340 10.045218 5.734214 15 C 5.743923 6.938376 3.180346 10.374356 6.789010 16 C 4.730274 6.442879 1.300710 8.885557 5.999899 17 C 6.069449 8.068430 2.302826 7.749334 7.381610 18 C 5.265091 7.383149 1.381658 6.857017 6.568322 19 C 8.226133 10.372088 6.488085 1.157418 9.083735 20 C 5.638790 7.872277 2.467408 5.383526 6.860233 21 C 6.541679 8.786537 3.729486 4.825817 7.717756 22 C 7.255944 9.501050 4.874418 3.505110 8.324489 23 C 7.175621 9.385949 5.086517 2.591362 8.153322 24 C 6.360377 8.533356 4.254343 3.505602 7.342411 25 C 5.539598 7.737891 2.876232 4.826977 6.655055 26 C 4.022856 4.375160 4.426623 11.337081 4.657624 27 C 4.395337 4.489653 5.188101 11.514282 4.783332 28 C 5.475890 5.062371 6.534025 12.829588 5.626876 29 C 6.165811 5.513142 7.204830 13.912985 6.296582 30 C 5.907074 5.416315 6.681779 13.776376 6.201315 31 C 4.902747 4.865201 5.356409 12.553154 5.429504 32 H 2.098293 2.151021 6.362643 9.627292 1.081065 33 H 3.229534 2.145968 6.159811 12.258479 3.146821 34 H 3.251612 5.040557 1.919410 8.150725 4.394455 35 H 5.092402 6.131445 3.316628 10.936903 6.147928 36 H 6.944318 8.962977 3.345286 7.701399 8.240963 37 H 6.911745 9.106864 4.065386 5.629626 8.110823 38 H 8.083128 10.306357 5.830537 3.487356 9.118725 39 H 6.616406 8.680944 4.894535 3.488292 7.479741 40 H 5.134761 7.230979 2.532560 5.639925 6.229037 41 H 4.191081 4.563808 4.939460 10.715987 4.592966 42 H 7.111129 6.236977 8.277445 14.915234 7.119490 43 H 6.700474 6.081334 7.437565 14.683058 6.966291 44 H 3.266012 3.955201 4.073656 10.944588 4.121066 45 H 2.527329 4.182799 2.756551 9.189175 3.751360 46 H 5.641855 6.969780 3.005225 9.656698 6.672363 47 H 6.642313 7.926131 3.474099 10.553786 7.748661 48 H 6.090759 6.952214 4.186878 11.338385 6.994907 11 12 13 14 15 11 C 0.000000 12 C 2.526120 0.000000 13 C 3.390900 1.551738 0.000000 14 C 4.798908 2.544473 1.563231 0.000000 15 C 5.897597 3.918890 2.562586 1.535171 0.000000 16 C 5.462717 2.976905 2.526374 1.506942 2.481698 17 C 7.239316 4.809112 4.825132 3.916786 4.665069 18 C 6.686815 4.391072 4.274830 3.672786 4.350823 19 C 10.359428 8.947858 8.922147 8.919585 9.277522 20 C 7.392361 5.362373 5.284708 4.937073 5.489129 21 C 8.368628 6.395145 6.521512 6.142822 6.775220 22 C 9.241263 7.469129 7.585675 7.340041 7.892716 23 C 9.243250 7.658200 7.619917 7.538460 7.942547 24 C 8.369223 6.822319 6.596262 6.599868 6.885707 25 C 7.401466 5.631426 5.345228 5.240310 5.574858 26 C 3.312726 2.515624 1.525484 2.537290 2.997947 27 C 3.738618 3.584023 2.536412 3.621011 3.662591 28 C 4.396062 4.719132 3.806117 4.763601 4.651787 29 C 4.695694 5.076592 4.348432 5.118432 5.091678 30 C 4.358258 4.386287 3.844265 4.416951 4.634019 31 C 3.668233 3.103768 2.557279 3.122567 3.614790 32 H 3.131506 4.464094 5.222121 6.638316 7.639481 33 H 1.080368 2.860554 3.597828 4.874489 5.921975 34 H 4.402856 2.664457 1.930576 2.481549 3.076533 35 H 4.909542 2.738157 2.163840 1.091710 2.153305 36 H 8.162216 5.770238 5.884667 4.952580 5.661603 37 H 8.608582 6.546972 6.809978 6.305075 7.047581 38 H 10.072765 8.326838 8.544545 8.268821 8.869848 39 H 8.619729 7.279158 6.938404 7.076285 7.228689 40 H 6.861904 5.150914 4.634465 4.619374 4.804262 41 H 4.034827 3.830582 2.733486 3.865115 3.816549 42 H 5.525723 6.123548 5.431245 6.168296 6.054469 43 H 4.998660 5.062621 4.689746 5.088493 5.344768 44 H 2.720269 1.089642 2.185003 2.812975 4.225119 45 H 3.297678 1.089271 2.176711 2.737941 4.183622 46 H 6.079764 4.222745 2.784131 2.169387 1.091286 47 H 6.847964 4.710770 3.511990 2.171196 1.091833 48 H 5.883657 4.244553 2.834413 2.176376 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431455 0.000000 18 C 2.228446 1.363601 0.000000 19 C 7.737575 6.605358 5.699604 0.000000 20 C 3.598342 2.533129 1.473569 4.226109 0.000000 21 C 4.717518 3.027180 2.500936 3.716477 1.399133 22 C 5.973028 4.402214 3.771725 2.451973 2.418994 23 C 6.320140 5.196268 4.265667 1.433944 2.792165 24 C 5.542496 4.933545 3.763205 2.452082 2.418959 25 C 4.161147 3.753831 2.487171 3.717312 1.398355 26 C 3.869660 6.254357 5.761741 10.288126 6.767161 27 C 4.877293 7.243153 6.561513 10.529922 7.377557 28 C 6.126809 8.530525 7.910178 11.865531 8.754872 29 C 6.575929 8.989233 8.553736 12.909678 9.548990 30 C 5.870034 8.219002 7.962738 12.722567 9.092909 31 C 4.531362 6.861573 6.611759 11.478999 7.764408 32 H 6.786414 7.985345 7.083845 8.882421 7.165283 33 H 5.739630 7.647158 7.230606 11.274824 8.085847 34 H 2.440241 4.189391 3.174780 7.094292 3.780275 35 H 2.120358 4.267245 4.332037 9.797898 5.703165 36 H 3.489452 1.079295 2.205163 6.596977 2.932777 37 H 4.820098 2.742153 2.723893 4.581595 2.158324 38 H 6.858720 5.066173 4.644125 2.673001 3.401450 39 H 6.184620 5.870588 4.631912 2.673271 3.401516 40 H 3.784771 4.022069 2.686881 4.590088 2.148109 41 H 4.899770 7.145408 6.290317 9.774544 6.919998 42 H 7.639077 10.054499 9.629257 13.927624 10.618781 43 H 6.510795 8.775378 8.659381 13.611200 9.864530 44 H 3.387309 5.160261 5.010200 9.858808 6.122811 45 H 2.569831 3.956198 3.547361 8.105931 4.479345 46 H 2.769367 4.791426 4.197946 8.596821 5.101808 47 H 2.685119 4.464858 4.392074 9.447574 5.587922 48 H 3.436962 5.698821 5.407068 10.257323 6.537060 21 22 23 24 25 21 C 0.000000 22 C 1.383558 0.000000 23 C 2.405690 1.398270 0.000000 24 C 2.784367 2.422046 1.397445 0.000000 25 C 2.410269 2.784569 2.405850 1.384463 0.000000 26 C 8.031424 9.070437 9.025584 7.925218 6.718632 27 C 8.701890 9.608796 9.365628 8.151818 7.069551 28 C 10.082005 10.990213 10.724525 9.489741 8.430529 29 C 10.838648 11.845821 11.706369 10.526949 9.387193 30 C 10.316247 11.422343 11.444951 10.360471 9.133016 31 C 8.962752 10.091631 10.173734 9.140525 7.882427 32 H 7.932772 8.371585 8.095580 7.338442 6.842512 33 H 9.088138 10.046490 10.107618 9.217862 8.169274 34 H 5.104482 5.995271 5.838984 4.726783 3.539101 35 H 6.797022 8.065429 8.393827 7.543094 6.170912 36 H 2.929384 4.246378 5.260270 5.271180 4.275115 37 H 1.083868 2.131767 3.383451 3.868029 3.397040 38 H 2.144845 1.083638 2.155188 3.403605 3.868184 39 H 3.868128 3.403759 2.154374 1.083768 2.145882 40 H 3.390918 3.867370 3.388168 2.140563 1.082822 41 H 8.263237 9.055886 8.681107 7.414399 6.433043 42 H 11.915362 12.911792 12.743948 11.544091 10.425788 43 H 11.040580 12.198763 12.304936 11.267116 10.007161 44 H 7.076271 8.228606 8.539952 7.772400 6.543930 45 H 5.409588 6.502847 6.798084 6.086845 4.905634 46 H 6.455063 7.444694 7.324819 6.171656 4.940005 47 H 6.782613 7.941411 8.096914 7.135129 5.821068 48 H 7.837202 8.942213 8.944563 7.837548 6.554442 26 27 28 29 30 26 C 0.000000 27 C 1.392550 0.000000 28 C 2.402428 1.383644 0.000000 29 C 2.823027 2.427172 1.382904 0.000000 30 C 2.441795 2.784342 2.377394 1.389078 0.000000 31 C 1.392729 2.374702 2.713571 2.389439 1.382156 32 H 5.626107 5.613313 6.430016 7.189670 7.200621 33 H 3.164982 3.688379 4.092931 4.082206 3.605078 34 H 3.200445 3.617399 4.999741 5.880614 5.636112 35 H 2.762619 4.037340 4.989051 5.046090 4.094033 36 H 7.308912 8.318812 9.600962 10.029666 9.215620 37 H 8.330965 9.141926 10.507819 11.150544 10.503976 38 H 10.045603 10.629713 12.012884 12.838464 12.368504 39 H 8.149340 8.191986 9.477357 10.607125 10.582026 40 H 5.905336 6.139619 7.478500 8.484820 8.323072 41 H 2.145755 1.081266 2.143876 3.400163 3.865480 42 H 3.905883 3.401559 2.144081 1.083110 2.163076 43 H 3.407300 3.867054 3.375430 2.163422 1.083319 44 H 2.740210 3.988334 4.920761 4.975870 4.040518 45 H 3.461002 4.488508 5.708016 6.129204 5.423500 46 H 3.319632 3.649052 4.727791 5.433471 5.217278 47 H 4.007809 4.724206 5.633753 5.956865 5.404847 48 H 2.671952 3.194704 3.927255 4.236375 3.850206 31 32 33 34 35 31 C 0.000000 32 H 6.466392 0.000000 33 H 3.108034 4.161434 0.000000 34 H 4.434572 5.025161 4.981725 0.000000 35 H 2.827769 7.126790 4.779550 3.483614 0.000000 36 H 7.860857 8.796248 8.574332 5.230047 5.211618 37 H 9.128559 8.393147 9.261082 5.632077 6.806367 38 H 11.022363 9.123799 10.880748 7.017369 8.931481 39 H 9.437898 7.385740 9.494969 5.013077 8.081898 40 H 7.131073 6.482672 7.592158 2.757299 5.633099 41 H 3.363408 5.279422 4.251836 3.182883 4.521252 42 H 3.383798 7.967957 4.846579 6.933404 6.052249 43 H 2.132501 7.986305 4.102278 6.554095 4.562521 44 H 2.800326 5.158735 2.678009 3.644972 2.561175 45 H 4.099028 4.602396 3.784080 2.559502 3.029091 46 H 4.242150 7.415690 6.258673 2.653237 3.060127 47 H 4.428678 8.596586 6.839710 3.881387 2.514123 48 H 3.069392 7.888188 5.749676 3.754380 2.473942 36 37 38 39 40 36 H 0.000000 37 H 2.317386 0.000000 38 H 4.708731 2.455965 0.000000 39 H 6.282540 4.951763 4.298293 0.000000 40 H 4.744193 4.292346 4.950994 2.470192 0.000000 41 H 8.221353 8.814552 10.099164 7.351953 5.457185 42 H 11.090932 12.232805 13.909625 11.583252 9.503144 43 H 9.723141 11.144499 13.113057 11.541491 9.239570 44 H 6.055892 7.086420 9.032199 8.287589 6.108729 45 H 4.864646 5.512417 7.318431 6.656987 4.599953 46 H 5.798987 6.885370 8.468724 6.398798 4.061051 47 H 5.351849 6.963237 8.869644 7.554631 5.163558 48 H 6.692006 8.110823 9.929480 8.105090 5.719342 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948299 2.524187 0.000000 44 H 4.479083 5.974981 4.514188 0.000000 45 H 4.571305 7.186968 6.069602 1.770076 0.000000 46 H 3.490841 6.387179 6.050625 4.763340 4.411675 47 H 4.893494 6.869951 5.983017 4.909016 4.829305 48 H 3.557904 5.131417 4.544773 4.417919 4.745184 46 47 48 46 H 0.000000 47 H 1.773188 0.000000 48 H 1.772500 1.768130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298996 0.0724491 0.0654904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514081250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000534 0.000011 0.000044 Rot= 1.000000 0.000001 -0.000005 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3274 3014. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2808 2689. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841739 A.U. after 6 cycles NFock= 6 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 -0.000005068 -0.000003853 0.000001658 2 9 0.000003842 0.000007346 -0.000005235 3 9 0.000006977 -0.000001100 -0.000005645 4 8 -0.000001605 -0.000007651 -0.000005034 5 7 -0.000014624 0.000020216 0.000000734 6 7 0.000015975 -0.000001288 -0.000003216 7 7 0.000006171 0.000000087 -0.000001810 8 7 -0.000019138 0.000004725 -0.000005770 9 7 -0.000007045 0.000007801 -0.000008075 10 6 -0.000002393 -0.000006525 0.000008334 11 6 -0.000000953 -0.000013014 0.000009697 12 6 0.000003924 -0.000027246 -0.000007596 13 6 -0.000016252 0.000023370 -0.000008613 14 6 0.000001385 -0.000006311 0.000006328 15 6 0.000005180 0.000009073 0.000007257 16 6 0.000038443 -0.000008357 -0.000001592 17 6 -0.000002671 0.000004460 -0.000001783 18 6 0.000003587 -0.000005014 0.000006745 19 6 0.000011529 -0.000020359 0.000011470 20 6 0.000001932 -0.000001308 0.000000629 21 6 0.000002515 -0.000002753 -0.000014494 22 6 0.000010388 -0.000004211 -0.000009217 23 6 -0.000007926 0.000006916 -0.000000077 24 6 -0.000004910 0.000001097 0.000005294 25 6 -0.000009992 0.000003650 0.000004853 26 6 0.000001354 -0.000005760 0.000006298 27 6 0.000006021 -0.000000248 -0.000003187 28 6 -0.000016359 0.000000809 0.000019105 29 6 0.000005749 0.000003718 -0.000006642 30 6 0.000004296 -0.000000616 -0.000004261 31 6 -0.000008033 -0.000002395 0.000011870 32 1 0.000002323 0.000002157 -0.000001531 33 1 0.000000010 0.000004144 0.000000156 34 1 -0.000004023 0.000004773 -0.000001671 35 1 0.000000613 0.000002994 -0.000000882 36 1 0.000000835 0.000002114 0.000001691 37 1 -0.000002108 0.000000239 0.000000452 38 1 0.000001648 -0.000001705 -0.000000803 39 1 -0.000001921 -0.000000910 0.000001177 40 1 -0.000001691 0.000000596 -0.000002850 41 1 0.000000498 0.000000269 -0.000002420 42 1 -0.000001718 0.000001084 0.000001937 43 1 -0.000000504 0.000001556 -0.000000014 44 1 -0.000001940 0.000005417 -0.000009212 45 1 0.000003998 0.000001891 0.000005223 46 1 -0.000002616 0.000000764 -0.000000888 47 1 -0.000005339 -0.000002452 0.000000715 48 1 -0.000000362 0.000001812 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038443 RMS 0.000007767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016665 RMS 0.000004466 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= -1.01D-07 DEPred=-1.08D-07 R= 9.36D-01 Trust test= 9.36D-01 RLast= 1.98D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00287 0.00321 0.00740 0.00956 Eigenvalues --- 0.00972 0.01114 0.01269 0.01563 0.01639 Eigenvalues --- 0.01811 0.01885 0.02030 0.02116 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02231 0.02238 0.02243 0.02249 0.02261 Eigenvalues --- 0.02263 0.02273 0.02290 0.02299 0.02305 Eigenvalues --- 0.02392 0.02473 0.02526 0.02576 0.03135 Eigenvalues --- 0.04392 0.04456 0.04656 0.05116 0.05401 Eigenvalues --- 0.05525 0.05602 0.05935 0.06001 0.06766 Eigenvalues --- 0.06918 0.08200 0.08573 0.09579 0.12702 Eigenvalues --- 0.15444 0.15700 0.15988 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16017 0.16030 0.16097 0.16507 0.17178 Eigenvalues --- 0.18639 0.19297 0.20581 0.22008 0.22107 Eigenvalues --- 0.22373 0.22920 0.22996 0.23515 0.23648 Eigenvalues --- 0.23911 0.24412 0.24726 0.24944 0.24982 Eigenvalues --- 0.25015 0.25049 0.25190 0.25816 0.26142 Eigenvalues --- 0.26672 0.27911 0.28890 0.29664 0.30304 Eigenvalues --- 0.30904 0.32748 0.33584 0.34551 0.34666 Eigenvalues --- 0.34697 0.34744 0.35039 0.35062 0.35429 Eigenvalues --- 0.35497 0.35534 0.35567 0.35580 0.35621 Eigenvalues --- 0.35667 0.35838 0.35934 0.36110 0.36321 Eigenvalues --- 0.38071 0.40147 0.40442 0.42193 0.42799 Eigenvalues --- 0.43353 0.43694 0.44599 0.46084 0.46905 Eigenvalues --- 0.47003 0.47093 0.47245 0.47270 0.47648 Eigenvalues --- 0.48115 0.48566 0.49339 0.50606 0.52370 Eigenvalues --- 0.52568 0.53302 0.54016 0.56052 0.60379 Eigenvalues --- 0.64672 0.65755 1.30113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.76572998D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05314 0.07233 0.02826 -0.13966 -0.02958 RFO-DIIS coefs: -0.04061 0.03798 0.02712 -0.00568 -0.00330 Iteration 1 RMS(Cart)= 0.00036621 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27774 0.00001 0.00002 0.00001 0.00003 3.27776 R2 3.24727 -0.00000 -0.00001 -0.00000 -0.00001 3.24725 R3 2.56424 -0.00000 -0.00000 -0.00001 -0.00001 2.56423 R4 2.54424 0.00001 -0.00000 0.00002 0.00002 2.54426 R5 2.65934 -0.00000 0.00003 -0.00004 -0.00001 2.65933 R6 1.84688 -0.00000 -0.00001 0.00000 -0.00001 1.84687 R7 2.55583 0.00001 -0.00004 0.00006 0.00002 2.55585 R8 2.53895 -0.00001 0.00003 -0.00005 -0.00001 2.53893 R9 2.73860 0.00000 0.00003 -0.00001 0.00002 2.73862 R10 2.48980 -0.00001 -0.00001 -0.00000 -0.00001 2.48979 R11 2.56696 -0.00000 0.00003 -0.00002 0.00001 2.56697 R12 2.49355 0.00000 -0.00004 0.00005 0.00001 2.49356 R13 2.45799 -0.00002 0.00001 -0.00002 -0.00002 2.45797 R14 2.61095 0.00000 -0.00001 0.00002 0.00001 2.61096 R15 2.18720 -0.00001 0.00001 -0.00002 -0.00000 2.18720 R16 2.04292 0.00000 -0.00001 0.00001 0.00000 2.04292 R17 2.04160 0.00000 -0.00001 0.00002 0.00001 2.04161 R18 2.93236 -0.00001 0.00004 -0.00007 -0.00003 2.93234 R19 2.05912 0.00001 -0.00001 0.00003 0.00001 2.05914 R20 2.05842 0.00000 -0.00001 0.00002 0.00001 2.05843 R21 2.95408 -0.00001 0.00006 -0.00005 0.00000 2.95408 R22 2.88275 -0.00001 0.00000 -0.00005 -0.00004 2.88270 R23 2.90105 -0.00001 0.00000 -0.00004 -0.00004 2.90101 R24 2.84771 -0.00000 -0.00004 0.00003 -0.00000 2.84770 R25 2.06303 0.00000 -0.00002 0.00002 -0.00000 2.06303 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00001 2.06222 R27 2.06326 0.00001 -0.00001 0.00002 0.00002 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00001 -0.00001 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00001 0.00002 -0.00003 -0.00001 2.78463 R32 2.70976 0.00001 -0.00002 0.00004 0.00002 2.70978 R33 2.64398 -0.00001 0.00002 -0.00004 -0.00002 2.64396 R34 2.64251 -0.00001 0.00002 -0.00004 -0.00002 2.64248 R35 2.61455 0.00000 0.00000 0.00001 0.00001 2.61456 R36 2.04821 0.00000 -0.00001 0.00001 0.00000 2.04822 R37 2.64235 -0.00001 0.00001 -0.00004 -0.00003 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R39 2.64079 -0.00001 0.00001 -0.00002 -0.00001 2.64078 R40 2.61626 0.00000 0.00000 0.00001 0.00001 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00001 -0.00001 2.04802 R42 2.04624 0.00000 -0.00001 0.00001 0.00000 2.04624 R43 2.63154 0.00000 0.00001 0.00000 0.00001 2.63155 R44 2.63188 0.00001 -0.00001 0.00001 0.00000 2.63188 R45 2.61471 -0.00001 -0.00000 -0.00002 -0.00002 2.61469 R46 2.04330 -0.00000 0.00001 -0.00001 0.00000 2.04330 R47 2.61331 -0.00000 0.00001 -0.00001 0.00000 2.61331 R48 2.62498 -0.00000 -0.00001 0.00000 -0.00001 2.62497 R49 2.04678 -0.00000 0.00001 -0.00001 -0.00000 2.04678 R50 2.61190 0.00001 0.00001 0.00001 0.00002 2.61192 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56252 0.00000 -0.00003 0.00004 0.00001 1.56252 A2 1.86269 -0.00001 0.00012 -0.00018 -0.00005 1.86264 A3 1.90974 -0.00000 0.00007 -0.00009 -0.00002 1.90972 A4 2.11329 0.00000 -0.00010 0.00008 -0.00002 2.11327 A5 2.25985 0.00000 0.00003 0.00000 0.00003 2.25989 A6 1.79155 0.00000 -0.00012 0.00015 0.00002 1.79157 A7 1.78799 0.00000 -0.00010 0.00011 0.00000 1.78799 A8 1.96039 0.00000 -0.00003 0.00005 0.00002 1.96041 A9 2.00635 -0.00000 0.00014 -0.00016 -0.00002 2.00634 A10 2.12460 0.00001 -0.00008 0.00011 0.00003 2.12464 A11 2.15221 -0.00000 -0.00007 0.00005 -0.00002 2.15219 A12 1.92915 0.00000 0.00002 -0.00000 0.00001 1.92916 A13 2.14576 0.00000 -0.00002 0.00000 -0.00001 2.14575 A14 2.20823 -0.00000 0.00000 0.00000 0.00000 2.20823 A15 1.96762 0.00002 0.00004 0.00003 0.00007 1.96768 A16 1.89732 -0.00000 0.00004 -0.00007 -0.00003 1.89730 A17 1.85724 -0.00001 -0.00003 -0.00003 -0.00006 1.85719 A18 1.92693 -0.00001 0.00003 -0.00005 -0.00003 1.92690 A19 1.91592 -0.00000 -0.00004 0.00005 0.00002 1.91593 A20 1.89640 0.00001 -0.00004 0.00007 0.00003 1.89643 A21 1.91513 0.00001 -0.00001 0.00002 0.00001 1.91514 A22 1.92460 -0.00001 -0.00004 -0.00006 -0.00009 1.92451 A23 1.86996 -0.00001 0.00001 -0.00008 -0.00006 1.86990 A24 1.91186 -0.00001 0.00002 -0.00002 0.00000 1.91186 A25 1.91406 0.00000 -0.00000 0.00006 0.00006 1.91412 A26 1.92787 0.00001 0.00001 0.00007 0.00008 1.92794 A27 1.94768 0.00000 -0.00001 0.00001 -0.00001 1.94768 A28 1.93268 -0.00000 -0.00013 0.00012 -0.00001 1.93267 A29 1.88248 -0.00000 0.00010 -0.00010 -0.00000 1.88247 A30 1.90810 -0.00000 0.00007 -0.00005 0.00002 1.90812 A31 1.90142 -0.00000 0.00000 -0.00001 -0.00001 1.90141 A32 1.89022 0.00000 -0.00003 0.00003 0.00001 1.89023 A33 1.92387 0.00000 0.00006 -0.00002 0.00003 1.92390 A34 1.92580 0.00000 -0.00002 0.00002 -0.00000 1.92580 A35 1.93361 -0.00000 -0.00004 0.00000 -0.00003 1.93357 A36 1.89592 -0.00000 0.00000 -0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00001 -0.00001 0.00001 1.89562 A38 1.88807 0.00000 -0.00002 0.00001 -0.00000 1.88807 A39 1.98333 -0.00000 0.00004 -0.00006 -0.00002 1.98332 A40 2.14221 -0.00001 -0.00002 -0.00006 -0.00007 2.14213 A41 2.15727 0.00002 -0.00002 0.00011 0.00009 2.15736 A42 1.92819 -0.00000 0.00003 -0.00003 0.00000 1.92819 A43 2.10938 0.00000 -0.00002 0.00002 0.00001 2.10938 A44 2.24540 0.00000 -0.00001 0.00001 -0.00001 2.24540 A45 1.99026 -0.00000 0.00000 -0.00001 -0.00001 1.99025 A46 2.08640 -0.00000 0.00000 -0.00000 0.00000 2.08640 A47 2.20645 0.00000 -0.00000 0.00001 0.00000 2.20646 A48 2.11241 0.00000 0.00001 0.00001 0.00002 2.11242 A49 2.09402 0.00000 -0.00001 0.00001 -0.00000 2.09401 A50 2.07676 -0.00000 0.00000 -0.00002 -0.00001 2.07675 A51 2.10755 0.00000 -0.00000 0.00001 0.00001 2.10756 A52 2.09803 -0.00000 0.00001 -0.00001 -0.00001 2.09803 A53 2.07747 -0.00000 -0.00000 0.00000 -0.00000 2.07747 A54 2.08944 0.00000 -0.00001 0.00002 0.00001 2.08945 A55 2.09925 -0.00000 -0.00001 0.00001 0.00000 2.09925 A56 2.09447 -0.00000 0.00002 -0.00003 -0.00001 2.09445 A57 2.09318 0.00000 -0.00001 0.00002 0.00001 2.09319 A58 2.09434 0.00000 -0.00002 0.00002 0.00001 2.09435 A59 2.09566 -0.00001 0.00003 -0.00005 -0.00002 2.09564 A60 2.08957 0.00000 -0.00002 0.00003 0.00001 2.08958 A61 2.09417 -0.00000 0.00002 -0.00003 -0.00001 2.09416 A62 2.09944 -0.00000 -0.00000 0.00000 0.00000 2.09944 A63 2.10734 0.00000 0.00001 -0.00000 0.00001 2.10735 A64 2.08387 -0.00000 -0.00001 -0.00001 -0.00002 2.08384 A65 2.09195 0.00000 0.00000 0.00001 0.00001 2.09196 A66 2.10606 -0.00001 -0.00001 -0.00003 -0.00004 2.10602 A67 2.13518 0.00001 0.00002 0.00002 0.00004 2.13523 A68 2.04184 -0.00000 -0.00001 0.00001 -0.00000 2.04184 A69 2.09176 -0.00000 0.00001 -0.00001 0.00000 2.09176 A70 2.09065 0.00000 0.00001 0.00001 0.00002 2.09067 A71 2.10078 -0.00000 -0.00002 -0.00000 -0.00002 2.10076 A72 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A73 2.07465 -0.00000 0.00002 -0.00003 -0.00001 2.07464 A74 2.14053 0.00001 -0.00002 0.00003 0.00001 2.14055 A75 2.06137 -0.00000 0.00001 -0.00003 -0.00001 2.06135 A76 2.09968 0.00000 -0.00001 0.00002 0.00001 2.09969 A77 2.12214 0.00000 -0.00000 0.00000 -0.00000 2.12214 A78 2.07931 0.00000 -0.00001 0.00002 0.00001 2.07932 A79 2.12243 -0.00000 -0.00000 -0.00001 -0.00001 2.12242 A80 2.08145 -0.00000 0.00001 -0.00001 -0.00000 2.08145 A81 2.07794 0.00001 0.00000 0.00003 0.00003 2.07797 A82 2.05369 -0.00001 -0.00001 -0.00001 -0.00002 2.05366 A83 2.15156 -0.00000 0.00001 -0.00002 -0.00001 2.15155 A84 3.14148 -0.00000 -0.00008 0.00004 -0.00004 3.14145 A85 3.14197 -0.00001 -0.00001 -0.00012 -0.00013 3.14185 D1 0.00032 0.00000 -0.00001 0.00008 0.00007 0.00039 D2 3.11343 0.00000 0.00005 0.00000 0.00006 3.11348 D3 0.00687 -0.00000 -0.00002 -0.00004 -0.00006 0.00681 D4 -3.11447 -0.00000 0.00002 -0.00009 -0.00008 -3.11455 D5 1.27211 -0.00000 -0.00010 -0.00008 -0.00019 1.27192 D6 -0.83534 0.00000 -0.00010 -0.00004 -0.00014 -0.83548 D7 -2.93418 -0.00000 -0.00010 -0.00004 -0.00014 -2.93432 D8 0.00088 0.00000 0.00002 0.00003 0.00005 0.00094 D9 3.11842 -0.00000 0.00005 -0.00010 -0.00005 3.11838 D10 -0.00143 -0.00000 -0.00001 -0.00002 -0.00003 -0.00147 D11 -3.13398 0.00000 0.00008 -0.00004 0.00004 -3.13394 D12 -3.11634 0.00000 -0.00004 0.00012 0.00008 -3.11626 D13 0.03430 0.00000 0.00005 0.00010 0.00015 0.03445 D14 -1.55956 0.00000 0.00028 0.00012 0.00040 -1.55915 D15 2.58118 0.00000 0.00020 0.00022 0.00041 2.58159 D16 0.54158 0.00000 0.00024 0.00019 0.00042 0.54200 D17 1.55265 0.00000 0.00032 -0.00004 0.00028 1.55292 D18 -0.58981 0.00000 0.00023 0.00005 0.00029 -0.58952 D19 -2.62940 0.00000 0.00027 0.00003 0.00030 -2.62910 D20 -0.00008 -0.00000 -0.00003 -0.00003 -0.00006 -0.00014 D21 3.13442 -0.00000 0.00003 -0.00005 -0.00002 3.13439 D22 -0.00074 0.00000 0.00002 0.00002 0.00004 -0.00070 D23 -3.13511 0.00000 -0.00003 0.00004 0.00000 -3.13511 D24 0.00128 -0.00000 -0.00001 0.00001 -0.00000 0.00128 D25 3.13342 -0.00000 -0.00010 0.00002 -0.00007 3.13335 D26 -0.00742 -0.00000 0.00004 -0.00010 -0.00006 -0.00748 D27 -3.12024 -0.00000 -0.00002 -0.00002 -0.00004 -3.12029 D28 0.01305 0.00000 -0.00005 0.00007 0.00001 0.01306 D29 -3.14058 0.00000 -0.00005 0.00008 0.00003 -3.14055 D30 0.92748 0.00000 -0.00034 0.00002 -0.00032 0.92716 D31 3.04262 -0.00001 -0.00038 -0.00005 -0.00042 3.04219 D32 -1.12206 0.00000 -0.00035 0.00006 -0.00029 -1.12235 D33 3.05328 0.00000 -0.00024 -0.00009 -0.00033 3.05296 D34 -1.11476 -0.00001 -0.00028 -0.00015 -0.00043 -1.11520 D35 1.00374 0.00000 -0.00025 -0.00004 -0.00030 1.00344 D36 -1.13964 0.00000 -0.00030 -0.00001 -0.00030 -1.13994 D37 0.97550 -0.00001 -0.00033 -0.00007 -0.00041 0.97509 D38 3.09400 0.00000 -0.00031 0.00004 -0.00027 3.09373 D39 -1.05526 0.00000 -0.00001 0.00000 -0.00001 -1.05527 D40 1.07461 -0.00000 -0.00002 0.00003 0.00001 1.07462 D41 3.14006 0.00000 -0.00007 0.00008 0.00001 3.14007 D42 3.11852 0.00000 0.00001 0.00002 0.00003 3.11855 D43 -1.03479 0.00000 0.00000 0.00004 0.00005 -1.03475 D44 1.03065 0.00000 -0.00004 0.00009 0.00005 1.03070 D45 1.00836 -0.00000 -0.00001 -0.00009 -0.00010 1.00827 D46 3.13824 -0.00001 -0.00002 -0.00006 -0.00008 3.13816 D47 -1.07950 -0.00000 -0.00006 -0.00002 -0.00008 -1.07958 D48 -0.00989 -0.00000 0.00002 -0.00005 -0.00003 -0.00992 D49 -3.13609 -0.00000 0.00002 -0.00001 0.00000 -3.13609 D50 2.06770 0.00000 0.00001 -0.00003 -0.00002 2.06768 D51 -1.05850 0.00000 0.00001 0.00000 0.00002 -1.05849 D52 -2.10664 0.00000 0.00004 0.00003 0.00008 -2.10656 D53 1.05034 0.00001 0.00004 0.00007 0.00011 1.05045 D54 1.00366 -0.00000 0.00007 0.00005 0.00012 1.00378 D55 3.09768 -0.00000 0.00009 0.00004 0.00014 3.09782 D56 -1.09500 -0.00000 0.00004 0.00007 0.00010 -1.09490 D57 -1.14031 0.00000 0.00019 -0.00008 0.00011 -1.14020 D58 0.95371 0.00000 0.00022 -0.00008 0.00013 0.95384 D59 3.04421 0.00000 0.00016 -0.00006 0.00010 3.04431 D60 3.08030 -0.00000 0.00018 -0.00008 0.00010 3.08040 D61 -1.10887 -0.00000 0.00021 -0.00009 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3.11376 0.00000 0.00002 -0.00001 0.00002 3.11377 D81 -3.13287 -0.00000 0.00000 -0.00002 -0.00002 -3.13288 D82 0.00077 -0.00000 -0.00000 -0.00000 -0.00001 0.00076 D83 0.00709 -0.00000 0.00000 -0.00001 -0.00001 0.00708 D84 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D85 0.00659 -0.00000 0.00000 -0.00001 -0.00001 0.00658 D86 3.13916 -0.00000 0.00001 -0.00002 -0.00001 3.13915 D87 -3.11765 -0.00000 -0.00002 0.00001 -0.00001 -3.11766 D88 0.01492 0.00000 -0.00002 0.00001 -0.00001 0.01491 D89 3.13848 0.00000 -0.00001 0.00000 -0.00000 3.13847 D90 0.00038 0.00000 -0.00000 0.00001 0.00000 0.00038 D91 0.00588 0.00000 -0.00001 0.00001 -0.00001 0.00588 D92 -3.13221 0.00000 -0.00001 0.00001 -0.00000 -3.13221 D93 3.14157 -0.00000 0.00001 0.00000 0.00001 3.14158 D94 0.00340 -0.00000 0.00001 -0.00000 0.00001 0.00340 D95 -0.00352 -0.00000 0.00001 -0.00000 0.00000 -0.00352 D96 3.14149 -0.00000 0.00001 -0.00001 -0.00000 3.14149 D97 -0.00028 0.00000 -0.00000 0.00001 0.00000 -0.00028 D98 -3.13388 -0.00000 0.00000 -0.00001 -0.00001 -3.13389 D99 3.13789 0.00000 -0.00000 0.00001 0.00001 3.13789 D100 0.00429 -0.00000 0.00000 -0.00001 -0.00001 0.00428 D101 -3.12679 0.00000 0.00001 0.00002 0.00003 -3.12676 D102 0.01495 0.00000 0.00004 -0.00001 0.00003 0.01498 D103 0.00021 -0.00000 0.00001 -0.00001 -0.00001 0.00021 D104 -3.14124 -0.00000 0.00004 -0.00004 0.00000 -3.14124 D105 -0.01160 0.00000 0.00008 -0.00004 0.00004 -0.01155 D106 3.12685 -0.00000 -0.00001 -0.00000 -0.00001 3.12683 D107 -3.13833 0.00000 0.00008 -0.00001 0.00007 -3.13826 D108 0.00011 0.00000 -0.00001 0.00003 0.00002 0.00013 D109 3.14088 -0.00000 0.00001 -0.00003 -0.00002 3.14086 D110 -0.00040 0.00000 -0.00001 0.00001 -0.00000 -0.00040 D111 -0.00086 -0.00000 -0.00003 0.00000 -0.00002 -0.00088 D112 3.14105 0.00000 -0.00005 0.00004 -0.00001 3.14104 D113 -3.14103 0.00000 0.00000 0.00001 0.00001 -3.14102 D114 0.00051 0.00000 -0.00003 0.00004 0.00001 0.00052 D115 0.00024 -0.00000 0.00003 -0.00003 0.00000 0.00025 D116 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D117 0.00008 0.00000 -0.00003 0.00004 0.00001 0.00009 D118 -3.14105 -0.00000 -0.00005 0.00003 -0.00002 -3.14107 D119 -3.14145 0.00000 -0.00000 0.00001 0.00001 -3.14144 D120 0.00060 -0.00000 -0.00002 0.00000 -0.00002 0.00058 D121 3.13822 -0.00000 -0.00007 -0.00001 -0.00008 3.13815 D122 -0.00026 -0.00000 0.00003 -0.00005 -0.00002 -0.00028 D123 -0.00382 -0.00000 -0.00005 0.00000 -0.00005 -0.00387 D124 3.14088 0.00000 0.00004 -0.00004 0.00001 3.14089 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002208 0.000006 NO RMS Displacement 0.000366 0.000004 NO Predicted change in Energy=-1.876078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978008 7.926764 6.673898 2 9 0 -1.989114 10.819238 2.821396 3 9 0 2.368230 9.375623 -0.054311 4 8 0 1.084394 8.418614 4.470462 5 7 0 1.125586 11.197821 5.089272 6 7 0 2.143137 10.918906 5.935468 7 7 0 2.701612 12.623721 4.566900 8 7 0 -0.492420 7.381431 6.489910 9 7 0 3.769496 4.254380 11.989643 10 6 0 3.060002 11.797226 5.583592 11 6 0 1.479717 12.213529 4.284262 12 6 0 -0.102055 10.428137 5.115992 13 6 0 -0.055172 9.191479 4.179866 14 6 0 -1.351269 8.339326 4.373940 15 6 0 -1.368922 7.117987 3.444044 16 6 0 -1.478474 7.879677 5.803419 17 6 0 -2.193751 7.228919 8.034323 18 6 0 -0.874509 7.012753 7.765478 19 6 0 2.985507 4.722202 11.278226 20 6 0 0.121048 6.429702 8.682163 21 6 0 -0.114090 6.371794 10.060168 22 6 0 0.818615 5.810395 10.914067 23 6 0 2.013951 5.301577 10.396962 24 6 0 2.264136 5.361011 9.023386 25 6 0 1.322168 5.921589 8.177690 26 6 0 0.069951 9.649326 2.730125 27 6 0 1.179198 9.294757 1.966542 28 6 0 1.283833 9.734009 0.658663 29 6 0 0.321130 10.524417 0.057927 30 6 0 -0.790756 10.885381 0.808220 31 6 0 -0.892710 10.445628 2.114591 32 1 0 4.018571 11.848703 6.080781 33 1 0 0.824504 12.618826 3.526876 34 1 0 0.912047 7.973074 5.323073 35 1 0 -2.207776 8.974779 4.140650 36 1 0 -2.743962 7.003245 8.935000 37 1 0 -1.026909 6.783049 10.475387 38 1 0 0.629535 5.771618 11.980375 39 1 0 3.191122 4.966305 8.624078 40 1 0 1.510627 5.962303 7.112170 41 1 0 1.954121 8.677286 2.399397 42 1 0 0.441600 10.846803 -0.969050 43 1 0 -1.579142 11.502301 0.394169 44 1 0 -0.930023 11.081182 4.841519 45 1 0 -0.240195 10.104883 6.146982 46 1 0 -0.486873 6.499159 3.617064 47 1 0 -2.259971 6.514228 3.627412 48 1 0 -1.377100 7.427945 2.397797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917936 0.000000 3 F 8.714944 5.416656 0.000000 4 O 4.647597 4.234249 4.799757 0.000000 5 N 5.481819 3.871427 5.596518 2.847563 0.000000 6 N 5.976982 5.175218 6.189495 3.085229 1.352498 7 N 7.665438 5.320325 5.658345 4.506398 2.188589 8 N 2.551351 5.245628 7.415318 2.764102 4.375450 9 N 9.341968 12.661584 13.162352 9.004927 10.139860 10 C 7.254434 5.837788 6.174840 4.069042 2.084611 11 C 6.630085 4.014575 5.259884 3.819991 1.343545 12 C 4.117651 2.996519 5.825987 2.421271 1.449217 13 C 4.045080 2.869699 4.882115 1.407259 2.499323 14 C 2.847156 2.994529 5.875201 2.438864 3.849351 15 C 3.698005 3.804154 5.594793 2.960392 5.057113 16 C 1.734518 4.218321 7.165751 2.938626 4.277992 17 C 1.718373 6.333000 9.531317 4.986253 5.953445 18 C 2.540015 6.338425 8.789062 4.082999 5.355115 19 C 8.187342 11.551566 12.266285 7.976424 9.148557 20 C 3.984780 7.620329 9.489692 4.756284 6.054166 21 C 4.699658 8.700305 10.839169 6.072122 7.038263 22 C 6.072265 9.922862 11.636901 6.956544 7.940203 23 C 6.758141 10.191090 11.222855 6.760429 7.982885 24 C 6.291522 9.292312 9.926355 5.609799 7.130350 25 C 4.977312 7.977559 8.988350 4.476071 6.116829 26 C 5.273578 2.369974 3.620785 2.360618 3.012935 27 C 6.427517 3.618428 2.346099 2.654473 3.657318 28 C 7.590288 4.070297 1.346362 4.037307 4.668842 29 C 7.836018 3.613987 2.350095 4.948479 5.139558 30 C 6.924137 2.343782 3.605901 4.797201 4.700787 31 C 5.610742 1.356930 4.059898 3.683456 3.672607 32 H 8.042731 6.911995 6.817559 4.792498 3.126676 33 H 6.810161 3.413600 5.072116 4.312734 2.133304 34 H 4.118179 4.772397 5.744899 0.977321 3.240255 35 H 2.847620 2.278217 6.220788 3.355068 4.117414 36 H 2.453619 7.246223 10.609919 6.049105 6.881678 37 H 4.423368 8.706333 11.363227 6.572047 7.289285 38 H 6.768879 10.780663 12.682491 7.975731 8.785047 39 H 7.115173 9.734618 9.769016 5.797350 7.456077 40 H 4.919252 7.365375 7.984027 3.632322 5.625924 41 H 6.569669 4.507233 2.584539 2.261116 3.778227 42 H 8.867637 4.502955 2.590950 5.991458 6.106907 43 H 7.360454 2.554619 4.506178 5.763654 5.426993 44 H 4.183564 2.295907 6.144637 3.359290 2.073768 45 H 3.538003 3.824729 6.766959 2.721903 2.044168 46 H 4.193811 4.642510 5.468515 2.623257 5.181202 47 H 3.433936 4.388181 6.569848 3.939822 5.961130 48 H 4.593122 3.472011 4.881985 3.366945 5.264926 6 7 8 9 10 6 N 0.000000 7 N 2.256385 0.000000 8 N 4.446042 6.432839 0.000000 9 N 9.149534 11.237587 7.628200 0.000000 10 C 1.317538 1.358382 5.739369 9.921462 0.000000 11 C 2.200604 1.319534 5.665984 11.312120 2.087791 12 C 2.439935 3.603143 3.364886 10.017548 3.477306 13 C 3.301318 4.419269 2.967113 9.999783 4.297054 14 C 4.615568 5.900773 2.476391 10.045295 5.734077 15 C 5.743582 6.938527 3.180402 10.374529 6.788837 16 C 4.729736 6.442674 1.300701 8.885569 5.999440 17 C 6.068755 8.067930 2.302825 7.749371 7.380883 18 C 5.264328 7.382581 1.381662 6.857038 6.567510 19 C 8.225191 10.370945 6.488100 1.157416 9.082420 20 C 5.637919 7.871505 2.467409 5.383551 6.859221 21 C 6.540982 8.785828 3.729510 4.825822 7.716859 22 C 7.255183 9.500191 4.874437 3.505103 8.323456 23 C 7.174677 9.384897 5.086525 2.591369 8.152068 24 C 6.359250 8.532210 4.254315 3.505627 7.341011 25 C 5.538476 7.736876 2.876190 4.827006 6.653760 26 C 4.022954 4.375661 4.426691 11.337141 4.657913 27 C 4.395386 4.490168 5.188061 11.514235 4.783600 28 C 5.476044 5.063087 6.533998 12.829496 5.627305 29 C 6.166103 5.514038 7.204903 13.912960 6.297177 30 C 5.907413 5.417208 6.681936 13.776440 6.201933 31 C 4.903005 4.865908 5.356580 12.553261 5.429983 32 H 2.098308 2.151016 6.361835 9.625510 1.081065 33 H 3.229526 2.145975 6.159883 12.257869 3.146833 34 H 3.250928 5.040125 1.919395 8.150881 4.393827 35 H 5.092292 6.131766 3.316659 10.936939 6.147989 36 H 6.943581 8.962384 3.345285 7.701444 8.240157 37 H 6.911248 9.106346 4.065435 5.629621 8.110146 38 H 8.082478 10.305554 5.830565 3.487327 9.117782 39 H 6.615160 8.679651 4.894485 3.488321 7.478183 40 H 5.133479 7.229892 2.532455 5.639968 6.227635 41 H 4.190989 4.564117 4.939342 10.715900 4.593049 42 H 7.111455 6.237935 8.277516 14.915182 7.120144 43 H 6.700873 6.082279 7.437781 14.683164 6.966975 44 H 3.266094 3.955201 4.073923 10.944697 4.121128 45 H 2.527378 4.182755 2.756521 9.189270 3.751364 46 H 5.641464 6.969856 3.005275 9.656904 6.672111 47 H 6.641962 7.926276 3.474215 10.554066 7.748472 48 H 6.090484 6.952481 4.186909 11.338540 6.994839 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.391101 1.551725 0.000000 14 C 4.799164 2.544466 1.563233 0.000000 15 C 5.897903 3.918859 2.562566 1.535150 0.000000 16 C 5.462692 2.976866 2.526368 1.506940 2.481698 17 C 7.239038 4.809038 4.825143 3.916783 4.665117 18 C 6.686503 4.391049 4.274900 3.672823 4.350898 19 C 10.358712 8.947841 8.922268 8.919662 9.277675 20 C 7.391900 5.362354 5.284804 4.937122 5.489230 21 C 8.368225 6.395229 6.521660 6.142881 6.775287 22 C 9.240752 7.469194 7.585822 7.340106 7.892805 23 C 9.242596 7.658182 7.620032 7.538529 7.942685 24 C 8.368489 6.822196 6.596314 6.599913 6.885865 25 C 7.400818 5.631286 5.345263 5.240346 5.575010 26 C 3.313294 2.515650 1.525461 2.537340 2.997951 27 C 3.739167 3.584019 2.536364 3.621005 3.662547 28 C 4.396744 4.719139 3.806067 4.763631 4.651776 29 C 4.696523 5.076650 4.348415 5.118545 5.091741 30 C 4.359116 4.386374 3.844267 4.417118 4.634123 31 C 3.668971 3.103844 2.557287 3.122730 3.614888 32 H 3.131511 4.464122 5.222040 6.638089 7.639185 33 H 1.080371 2.860580 3.598184 4.875000 5.922601 34 H 4.402594 2.664323 1.930530 2.481449 3.076482 35 H 4.909962 2.738175 2.163839 1.091710 2.153280 36 H 8.161855 5.770128 5.884662 4.952573 5.661669 37 H 8.608328 6.547147 6.810168 6.305146 7.047620 38 H 10.072298 8.326953 8.544718 8.268891 8.869921 39 H 8.618884 7.278962 6.938411 7.076317 7.228866 40 H 6.861184 5.150645 4.634405 4.619371 4.804431 41 H 4.035194 3.830565 2.733446 3.865053 3.816453 42 H 5.526564 6.123608 5.431226 6.168416 6.054539 43 H 4.999528 5.062728 4.689763 5.088704 5.344916 44 H 2.720219 1.089649 2.184977 2.813157 4.225220 45 H 3.297607 1.089274 2.176714 2.737765 4.183473 46 H 6.080021 4.222765 2.784188 2.169391 1.091281 47 H 6.848266 4.710749 3.511982 2.171180 1.091841 48 H 5.884043 4.244464 2.834311 2.176332 1.091225 16 17 18 19 20 16 C 0.000000 17 C 2.431469 0.000000 18 C 2.228454 1.363600 0.000000 19 C 7.737589 6.605395 5.699626 0.000000 20 C 3.598343 2.533128 1.473565 4.226135 0.000000 21 C 4.717539 3.027160 2.500933 3.716493 1.399122 22 C 5.973046 4.402213 3.771730 2.451978 2.418995 23 C 6.320148 5.196292 4.265680 1.433954 2.792182 24 C 5.542472 4.933566 3.763200 2.452092 2.418958 25 C 4.161114 3.753844 2.487156 3.717331 1.398342 26 C 3.869679 6.254378 5.761797 10.288199 6.767227 27 C 4.877222 7.243097 6.561472 10.529885 7.377520 28 C 6.126777 8.530500 7.910151 11.865455 8.754832 29 C 6.576009 8.989318 8.553811 12.909675 9.549041 30 C 5.870198 8.219166 7.962896 12.722655 9.093044 31 C 4.531520 6.861717 6.611920 11.479127 7.764559 32 H 6.785838 7.984465 7.082856 8.880747 7.164039 33 H 5.739850 7.647094 7.230522 11.274308 8.085610 34 H 2.440091 4.189347 3.174798 7.094452 3.780366 35 H 2.120361 4.267191 4.332035 9.797938 5.703173 36 H 3.489469 1.079295 2.205159 6.597020 2.932773 37 H 4.820144 2.742099 2.723893 4.581606 2.158311 38 H 6.858746 5.066161 4.644127 2.672993 3.401446 39 H 6.184576 5.870612 4.631900 2.673268 3.401508 40 H 3.784690 4.022076 2.686844 4.590113 2.148086 41 H 4.899618 7.145279 6.290202 9.774459 6.919895 42 H 7.639165 10.054595 9.629333 13.927597 10.618825 43 H 6.511030 8.775619 8.659604 13.611335 9.864723 44 H 3.387577 5.160517 5.010462 9.858965 6.123036 45 H 2.569613 3.955958 3.547274 8.106051 4.479352 46 H 2.769342 4.791468 4.198021 8.596999 5.101924 47 H 2.685181 4.464979 4.392224 9.447823 5.588105 48 H 3.436946 5.698856 5.407124 10.257456 6.537140 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405691 1.398256 0.000000 24 C 2.784342 2.422014 1.397439 0.000000 25 C 2.410238 2.784545 2.405857 1.384468 0.000000 26 C 8.031540 9.070546 9.025655 7.925227 6.718633 27 C 8.701902 9.608799 9.365591 8.151717 7.069446 28 C 10.082013 10.990200 10.724458 9.489610 8.430408 29 C 10.838751 11.845897 11.706381 10.526894 9.387154 30 C 10.316438 11.422509 11.445052 10.360501 9.133059 31 C 8.962955 10.091818 10.173868 9.140593 7.882498 32 H 7.931642 8.370277 8.093996 7.336696 6.840928 33 H 9.087919 10.046161 10.107175 9.217376 8.168887 34 H 5.104618 5.995426 5.839130 4.726873 3.539156 35 H 6.797040 8.065454 8.393857 7.543104 6.170913 36 H 2.929327 4.246358 5.260298 5.271222 4.275150 37 H 1.083870 2.131773 3.383450 3.868006 3.397011 38 H 2.144850 1.083636 2.155166 3.403572 3.868158 39 H 3.868098 3.403723 2.154358 1.083764 2.145884 40 H 3.390883 3.867348 3.388178 2.140578 1.082824 41 H 8.263184 9.055830 8.681016 7.414244 6.432877 42 H 11.915458 12.911856 12.743941 11.544016 10.425736 43 H 11.040834 12.198987 12.305086 11.267191 10.007254 44 H 7.076608 8.228899 8.540126 7.772452 6.543989 45 H 5.409702 6.502984 6.798179 6.086845 4.905578 46 H 6.455136 7.444794 7.324981 6.171851 4.940195 47 H 6.782732 7.941563 8.097144 7.135404 5.821338 48 H 7.837256 8.942287 8.944681 7.837681 6.554565 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402422 1.383632 0.000000 29 C 2.823033 2.427170 1.382905 0.000000 30 C 2.441796 2.784334 2.377381 1.389073 0.000000 31 C 1.392729 2.374705 2.713570 2.389452 1.382166 32 H 5.626345 5.613524 6.430404 7.190242 7.201217 33 H 3.165769 3.689158 4.093873 4.083325 3.606243 34 H 3.200363 3.617253 4.999584 5.880501 5.636042 35 H 2.762722 4.037416 4.989188 5.046322 4.094318 36 H 7.308921 8.318751 9.600935 10.029749 9.215777 37 H 8.331130 9.141992 10.507890 11.150718 10.504238 38 H 10.045740 10.629746 12.012902 12.838574 12.368704 39 H 8.149299 8.191833 9.477162 10.606998 10.581987 40 H 5.905253 6.139429 7.478299 8.484700 8.323031 41 H 2.145772 1.081268 2.143853 3.400152 3.865473 42 H 3.905888 3.401558 2.144088 1.083110 2.163071 43 H 3.407303 3.867046 3.375416 2.163411 1.083319 44 H 2.740100 3.988186 4.920601 4.975754 4.040450 45 H 3.461017 4.488548 5.708052 6.129249 5.423530 46 H 3.319679 3.649025 4.727768 5.433510 5.217365 47 H 4.007805 4.724163 5.633738 5.956922 5.404943 48 H 2.671878 3.194625 3.927223 4.236403 3.850249 31 32 33 34 35 31 C 0.000000 32 H 6.466836 0.000000 33 H 3.109045 4.161441 0.000000 34 H 4.434526 5.024452 4.981666 0.000000 35 H 2.828022 7.126777 4.780221 3.483508 0.000000 36 H 7.860986 8.795276 8.574176 5.230008 5.211548 37 H 9.128822 8.392275 9.260984 5.632233 6.806395 38 H 11.022581 9.122595 10.880437 7.017542 8.931509 39 H 9.437907 7.383795 9.494389 5.013131 8.081899 40 H 7.131061 6.480992 7.591732 2.757239 5.633069 41 H 3.363420 5.279435 4.252409 3.182721 4.521267 42 H 3.383809 7.968604 4.847683 6.933285 6.052495 43 H 2.132510 7.986986 4.103413 6.554049 4.562857 44 H 2.800260 5.158822 2.677872 3.644921 2.561406 45 H 4.099032 4.602432 3.783973 2.559511 3.028841 46 H 4.242257 7.415292 6.259247 2.653276 3.060122 47 H 4.428762 8.596263 6.840337 3.881391 2.514051 48 H 3.069405 7.888013 5.750402 3.754277 2.473915 36 37 38 39 40 36 H 0.000000 37 H 2.317229 0.000000 38 H 4.708683 2.455970 0.000000 39 H 6.282596 4.951735 4.298254 0.000000 40 H 4.744238 4.292312 4.950970 2.470211 0.000000 41 H 8.221223 8.814550 10.099137 7.351749 5.456927 42 H 11.091029 12.232977 13.909724 11.583101 9.503014 43 H 9.723378 11.144830 13.113319 11.541493 9.239577 44 H 6.056115 7.086875 9.032550 8.287539 6.108646 45 H 4.864365 5.512584 7.318612 6.656945 4.599775 46 H 5.799051 6.885406 8.468805 6.399022 4.061279 47 H 5.351997 6.963294 8.869764 7.554943 5.163872 48 H 6.692062 8.110856 9.929542 8.105239 5.719475 41 42 43 44 45 41 H 0.000000 42 H 4.282634 0.000000 43 H 4.948292 2.524171 0.000000 44 H 4.478947 5.974864 4.514157 0.000000 45 H 4.571373 7.187016 6.069630 1.770101 0.000000 46 H 3.490760 6.387214 6.050746 4.763466 4.411642 47 H 4.893405 6.870017 5.983164 4.909163 4.829134 48 H 3.557793 5.131463 4.544856 4.417895 4.744991 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772501 1.768132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298943 0.0724515 0.0654913 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4477281690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000091 -0.000077 0.000084 Rot= 1.000000 0.000003 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2772 383. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841740 A.U. after 6 cycles NFock= 6 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 -0.000004520 0.000002243 0.000002233 2 9 0.000003552 -0.000002093 0.000002264 3 9 0.000003641 -0.000000664 -0.000003668 4 8 0.000003661 -0.000009563 0.000006597 5 7 -0.000000827 0.000005237 -0.000003026 6 7 0.000004832 -0.000003774 0.000008277 7 7 0.000000619 0.000001983 -0.000000216 8 7 -0.000008284 0.000008444 -0.000006958 9 7 -0.000005559 0.000001678 -0.000007358 10 6 -0.000006315 -0.000004502 -0.000006626 11 6 -0.000001911 -0.000005248 0.000004774 12 6 0.000003939 -0.000008969 -0.000001493 13 6 -0.000005301 0.000007666 -0.000003475 14 6 0.000006869 0.000006160 0.000002929 15 6 -0.000004799 0.000002319 0.000001598 16 6 0.000012594 -0.000011201 0.000004201 17 6 -0.000002367 0.000001275 -0.000002656 18 6 0.000001885 -0.000002139 0.000002972 19 6 0.000006189 -0.000007504 0.000008275 20 6 0.000000257 0.000000098 -0.000002001 21 6 0.000000985 -0.000002535 -0.000001339 22 6 -0.000001551 0.000000555 -0.000005143 23 6 -0.000000820 -0.000000191 -0.000002142 24 6 -0.000005588 0.000001650 -0.000002368 25 6 0.000001823 -0.000001030 0.000000695 26 6 -0.000002083 0.000004791 0.000000357 27 6 0.000006238 -0.000002403 -0.000002820 28 6 -0.000010001 0.000002342 0.000007733 29 6 0.000003844 0.000001932 -0.000005114 30 6 0.000002850 -0.000000615 0.000000974 31 6 -0.000002020 0.000004772 0.000002797 32 1 0.000000801 -0.000000404 -0.000000274 33 1 0.000001728 0.000002020 -0.000001207 34 1 0.000005272 -0.000002829 0.000003149 35 1 -0.000003030 0.000005694 -0.000000115 36 1 -0.000000134 0.000000605 0.000000402 37 1 -0.000000485 -0.000000503 0.000001617 38 1 -0.000000461 -0.000001246 0.000000811 39 1 0.000000535 -0.000001892 -0.000001480 40 1 0.000000676 -0.000000916 -0.000000993 41 1 -0.000002171 0.000002289 -0.000001607 42 1 -0.000000978 0.000000895 0.000001496 43 1 -0.000001095 0.000001612 0.000000999 44 1 -0.000000282 0.000002515 -0.000004066 45 1 -0.000001246 0.000001125 0.000002397 46 1 -0.000000096 0.000001104 0.000000028 47 1 -0.000000643 0.000000002 -0.000000083 48 1 -0.000000221 -0.000000783 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012594 RMS 0.000003928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016261 RMS 0.000002850 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= -1.53D-08 DEPred=-1.88D-08 R= 8.15D-01 Trust test= 8.15D-01 RLast= 1.58D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00301 0.00351 0.00679 0.00840 Eigenvalues --- 0.00967 0.01112 0.01260 0.01537 0.01639 Eigenvalues --- 0.01811 0.01885 0.02046 0.02117 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02230 0.02238 0.02243 0.02250 0.02263 Eigenvalues --- 0.02264 0.02275 0.02293 0.02300 0.02309 Eigenvalues --- 0.02394 0.02478 0.02530 0.02587 0.03141 Eigenvalues --- 0.04339 0.04614 0.04742 0.05117 0.05388 Eigenvalues --- 0.05546 0.05613 0.05956 0.06527 0.06717 Eigenvalues --- 0.06994 0.08250 0.08570 0.09576 0.12701 Eigenvalues --- 0.15653 0.15774 0.15988 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16005 Eigenvalues --- 0.16013 0.16034 0.16216 0.16856 0.17378 Eigenvalues --- 0.18595 0.19404 0.20538 0.21970 0.22070 Eigenvalues --- 0.22279 0.22958 0.23236 0.23419 0.23665 Eigenvalues --- 0.23881 0.24364 0.24762 0.24925 0.24974 Eigenvalues --- 0.25014 0.25092 0.25248 0.25765 0.25922 Eigenvalues --- 0.27369 0.28714 0.29678 0.29889 0.30164 Eigenvalues --- 0.31070 0.32721 0.33604 0.34569 0.34694 Eigenvalues --- 0.34707 0.34756 0.34961 0.35096 0.35441 Eigenvalues --- 0.35495 0.35533 0.35573 0.35599 0.35632 Eigenvalues --- 0.35671 0.35911 0.35924 0.36110 0.36339 Eigenvalues --- 0.38425 0.40106 0.40411 0.42194 0.42791 Eigenvalues --- 0.43275 0.43618 0.46012 0.46077 0.46930 Eigenvalues --- 0.47030 0.47138 0.47200 0.47350 0.47774 Eigenvalues --- 0.48228 0.48570 0.49699 0.51026 0.52435 Eigenvalues --- 0.52637 0.53321 0.54032 0.55937 0.60289 Eigenvalues --- 0.65345 0.65631 1.30146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.16791250D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98515 0.23921 -0.16647 -0.07726 0.01132 RFO-DIIS coefs: 0.00804 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020803 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27776 0.00000 0.00001 0.00001 0.00002 3.27778 R2 3.24725 -0.00000 0.00000 -0.00001 -0.00001 3.24725 R3 2.56423 -0.00000 -0.00000 -0.00001 -0.00001 2.56422 R4 2.54426 0.00001 -0.00000 0.00001 0.00001 2.54427 R5 2.65933 0.00002 -0.00000 0.00003 0.00002 2.65936 R6 1.84687 0.00000 -0.00001 0.00001 0.00000 1.84687 R7 2.55585 0.00000 0.00000 0.00001 0.00001 2.55586 R8 2.53893 -0.00000 -0.00000 -0.00001 -0.00001 2.53892 R9 2.73862 -0.00001 -0.00000 -0.00000 -0.00000 2.73862 R10 2.48979 -0.00000 -0.00000 -0.00000 -0.00001 2.48978 R11 2.56697 -0.00000 0.00001 -0.00000 0.00000 2.56697 R12 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45797 -0.00001 -0.00000 -0.00002 -0.00002 2.45795 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18720 -0.00001 0.00000 -0.00001 -0.00001 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93234 -0.00001 -0.00000 -0.00002 -0.00003 2.93231 R19 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95408 -0.00001 0.00001 -0.00001 -0.00001 2.95408 R22 2.88270 0.00000 -0.00002 0.00001 -0.00001 2.88269 R23 2.90101 0.00000 -0.00001 -0.00000 -0.00001 2.90100 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R26 2.06222 0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00001 -0.00001 2.78463 R32 2.70978 0.00000 0.00000 0.00001 0.00001 2.70979 R33 2.64396 -0.00000 -0.00001 -0.00000 -0.00001 2.64395 R34 2.64248 0.00000 -0.00001 0.00000 -0.00000 2.64248 R35 2.61456 -0.00000 0.00001 -0.00001 -0.00000 2.61456 R36 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00001 0.00000 -0.00001 2.64232 R38 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 -0.00000 2.64078 R40 2.61627 -0.00000 0.00001 -0.00001 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00001 0.00001 2.63155 R44 2.63188 -0.00000 -0.00001 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00001 2.61468 R46 2.04330 -0.00000 0.00000 -0.00001 -0.00001 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00001 2.61192 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56252 -0.00000 -0.00000 -0.00000 -0.00000 1.56252 A2 1.86264 0.00001 0.00001 0.00002 0.00003 1.86267 A3 1.90972 0.00000 -0.00000 0.00001 0.00001 1.90973 A4 2.11327 0.00000 -0.00001 0.00001 0.00000 2.11327 A5 2.25989 -0.00001 0.00001 -0.00002 -0.00001 2.25988 A6 1.79157 -0.00001 0.00001 -0.00003 -0.00002 1.79155 A7 1.78799 -0.00000 0.00000 -0.00002 -0.00001 1.78798 A8 1.96041 0.00000 0.00001 -0.00000 0.00000 1.96041 A9 2.00634 0.00001 -0.00001 0.00003 0.00002 2.00636 A10 2.12464 -0.00000 0.00001 -0.00001 0.00000 2.12464 A11 2.15219 -0.00000 -0.00000 -0.00002 -0.00002 2.15217 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14575 0.00000 -0.00001 0.00002 0.00001 2.14576 A14 2.20823 -0.00000 0.00001 -0.00002 -0.00001 2.20822 A15 1.96768 -0.00000 0.00000 0.00001 0.00001 1.96769 A16 1.89730 -0.00000 -0.00002 -0.00002 -0.00004 1.89726 A17 1.85719 0.00000 -0.00000 0.00002 0.00002 1.85720 A18 1.92690 -0.00000 -0.00001 -0.00002 -0.00003 1.92687 A19 1.91593 0.00000 0.00002 0.00001 0.00003 1.91597 A20 1.89643 0.00000 0.00001 0.00001 0.00001 1.89644 A21 1.91514 0.00000 0.00002 0.00001 0.00003 1.91517 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86990 0.00000 -0.00001 0.00004 0.00002 1.86992 A24 1.91186 -0.00000 0.00000 -0.00003 -0.00003 1.91183 A25 1.91412 -0.00000 -0.00001 -0.00001 -0.00002 1.91410 A26 1.92794 0.00000 0.00000 -0.00000 0.00000 1.92795 A27 1.94768 0.00000 0.00000 0.00000 0.00001 1.94768 A28 1.93267 0.00000 -0.00000 0.00001 0.00001 1.93268 A29 1.88247 -0.00000 -0.00001 0.00000 -0.00000 1.88247 A30 1.90812 -0.00000 0.00002 -0.00002 -0.00000 1.90811 A31 1.90141 0.00000 -0.00000 0.00000 -0.00000 1.90141 A32 1.89023 0.00000 -0.00001 0.00000 -0.00000 1.89022 A33 1.92390 -0.00000 0.00001 -0.00002 -0.00000 1.92390 A34 1.92580 0.00000 -0.00000 0.00001 0.00000 1.92580 A35 1.93357 0.00000 -0.00001 0.00002 0.00001 1.93358 A36 1.89592 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Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001376 0.000006 NO RMS Displacement 0.000208 0.000004 NO Predicted change in Energy=-5.757378D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978031 7.926700 6.673875 2 9 0 -1.988975 10.819276 2.821573 3 9 0 2.368227 9.375636 -0.054326 4 8 0 1.084432 8.418441 4.470485 5 7 0 1.125632 11.197819 5.089165 6 7 0 2.143383 10.918887 5.935121 7 7 0 2.701459 12.623844 4.566544 8 7 0 -0.492424 7.381421 6.489956 9 7 0 3.769452 4.254434 11.989739 10 6 0 3.060120 11.797272 5.583080 11 6 0 1.479525 12.213603 4.284153 12 6 0 -0.101937 10.428031 5.116044 13 6 0 -0.055093 9.191397 4.179908 14 6 0 -1.351244 8.339332 4.373978 15 6 0 -1.369018 7.118034 3.444040 16 6 0 -1.478462 7.879636 5.803438 17 6 0 -2.193811 7.228822 8.034301 18 6 0 -0.874550 7.012703 7.765503 19 6 0 2.985459 4.722245 11.278323 20 6 0 0.120997 6.429671 8.682204 21 6 0 -0.114256 6.371564 10.060178 22 6 0 0.818450 5.810191 10.914092 23 6 0 2.013900 5.301597 10.397039 24 6 0 2.264196 5.361231 9.023492 25 6 0 1.322230 5.921781 8.177779 26 6 0 0.070034 9.649292 2.730186 27 6 0 1.179250 9.294715 1.966555 28 6 0 1.283858 9.734029 0.658699 29 6 0 0.321178 10.524507 0.058020 30 6 0 -0.790673 10.885473 0.808361 31 6 0 -0.892608 10.445663 2.114718 32 1 0 4.018799 11.848775 6.080053 33 1 0 0.824122 12.618930 3.526946 34 1 0 0.912115 7.972941 5.323125 35 1 0 -2.207711 8.974864 4.140730 36 1 0 -2.744045 7.003131 8.934959 37 1 0 -1.027168 6.782639 10.475371 38 1 0 0.629277 5.771260 11.980378 39 1 0 3.191271 4.966698 8.624220 40 1 0 1.510784 5.962650 7.112281 41 1 0 1.954164 8.677194 2.399349 42 1 0 0.441627 10.846934 -0.968945 43 1 0 -1.579052 11.502437 0.394362 44 1 0 -0.929968 11.081028 4.841628 45 1 0 -0.239953 10.104791 6.147058 46 1 0 -0.487021 6.499123 3.617026 47 1 0 -2.260117 6.514341 3.627399 48 1 0 -1.377183 7.428024 2.397802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917871 0.000000 3 F 8.714963 5.416651 0.000000 4 O 4.647616 4.234236 4.799820 0.000000 5 N 5.481931 3.871182 5.596418 2.847702 0.000000 6 N 5.977275 5.174987 6.189156 3.085249 1.352502 7 N 7.665547 5.319922 5.658121 4.506597 2.188587 8 N 2.551352 5.245527 7.415380 2.764082 4.375525 9 N 9.341974 12.661434 13.162433 9.004857 10.139936 10 C 7.254683 5.837445 6.174414 4.069116 2.084596 11 C 6.630092 4.014198 5.259871 3.820219 1.343541 12 C 4.117694 2.996428 5.825974 2.421295 1.449215 13 C 4.045108 2.869663 4.882127 1.407271 2.499318 14 C 2.847144 2.994459 5.875225 2.438871 3.849332 15 C 3.697932 3.804078 5.594849 2.960416 5.057110 16 C 1.734527 4.218249 7.165782 2.938621 4.278064 17 C 1.718370 6.332918 9.531364 4.986266 5.953609 18 C 2.540015 6.338327 8.789129 4.082995 5.355251 19 C 8.187349 11.551424 12.266375 7.976366 9.148644 20 C 3.984779 7.620211 9.489769 4.756258 6.054293 21 C 4.699650 8.700237 10.839298 6.072168 7.038539 22 C 6.072258 9.922773 11.637027 6.956564 7.940445 23 C 6.758143 10.190951 11.222940 6.760374 7.982981 24 C 6.291524 9.292122 9.926382 5.609657 7.130289 25 C 4.977316 7.977373 8.988369 4.475923 6.116761 26 C 5.273585 2.369964 3.620786 2.360644 3.012807 27 C 6.427543 3.618424 2.346099 2.654527 3.657235 28 C 7.590288 4.070285 1.346368 4.037358 4.668699 29 C 7.836001 3.613990 2.350093 4.948528 5.139350 30 C 6.924097 2.343786 3.605896 4.797230 4.700539 31 C 5.610711 1.356927 4.059896 3.683471 3.672379 32 H 8.043067 6.911651 6.816995 4.792537 3.126663 33 H 6.810033 3.413184 5.072349 4.313020 2.133306 34 H 4.118240 4.772391 5.744980 0.977322 3.240396 35 H 2.847606 2.278130 6.220798 3.355079 4.117309 36 H 2.453617 7.246143 10.609965 6.049121 6.881856 37 H 4.423361 8.706328 11.363401 6.572165 7.289690 38 H 6.768868 10.780604 12.682649 7.975790 8.785370 39 H 7.115178 9.734390 9.768997 5.797138 7.455894 40 H 4.919263 7.365141 7.983980 3.632047 5.625685 41 H 6.569730 4.507231 2.584530 2.261192 3.778243 42 H 8.867611 4.502957 2.590952 5.991509 6.106691 43 H 7.360388 2.554623 4.506176 5.763676 5.426720 44 H 4.183476 2.295786 6.144658 3.359303 2.073742 45 H 3.538176 3.824712 6.766937 2.721886 2.044179 46 H 4.193737 4.642449 5.468601 2.623287 5.181273 47 H 3.433828 4.388091 6.569907 3.939847 5.961126 48 H 4.593059 3.471953 4.882031 3.366970 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256398 0.000000 8 N 4.446233 6.432994 0.000000 9 N 9.149723 11.237947 7.628187 0.000000 10 C 1.317535 1.358383 5.739576 9.921836 0.000000 11 C 2.200612 1.319532 5.666052 11.312303 2.087779 12 C 2.439937 3.603135 3.364810 10.017416 3.477291 13 C 3.301256 4.419249 2.967086 9.999711 4.296979 14 C 4.615592 5.900723 2.476395 10.045285 5.734057 15 C 5.743599 6.938498 3.180471 10.374635 6.788816 16 C 4.729920 6.442760 1.300691 8.885551 5.999596 17 C 6.069134 8.068164 2.302825 7.749386 7.381260 18 C 5.264645 7.382824 1.381663 6.857038 6.567853 19 C 8.225404 10.371302 6.488092 1.157413 9.082806 20 C 5.638224 7.871800 2.467400 5.383555 6.859603 21 C 6.541497 8.786312 3.729518 4.825829 7.717472 22 C 7.255644 9.500682 4.874436 3.505112 8.324056 23 C 7.174916 9.385239 5.086514 2.591372 8.152458 24 C 6.359259 8.532358 4.254283 3.505626 7.341155 25 C 5.538490 7.736985 2.876154 4.827005 6.653880 26 C 4.022717 4.375450 4.426677 11.337085 4.657621 27 C 4.395110 4.490007 5.188097 11.514243 4.783274 28 C 5.475701 5.062793 6.534027 12.829520 5.626865 29 C 6.165735 5.513596 7.204912 13.912956 6.296668 30 C 5.907069 5.416720 6.681905 13.776379 6.201445 31 C 4.902720 4.865516 5.356533 12.553173 5.429589 32 H 2.098305 2.151006 6.362108 9.626036 1.081065 33 H 3.229536 2.145969 6.159889 12.258003 3.146823 34 H 3.251024 5.040344 1.919407 8.150792 4.393974 35 H 5.092257 6.131585 3.316645 10.936904 6.147878 36 H 6.943999 8.962644 3.345286 7.701470 8.240583 37 H 6.911933 9.106952 4.065467 5.629626 8.110917 38 H 8.083051 10.306153 5.830571 3.487341 9.118511 39 H 6.614974 8.679662 4.894444 3.488313 7.478133 40 H 5.133241 7.229798 2.532398 5.639963 6.227496 41 H 4.190783 4.564124 4.939422 10.715953 4.592838 42 H 7.111067 6.237458 8.277527 14.915192 7.119598 43 H 6.700527 6.081730 7.437729 14.683079 6.966465 44 H 3.266114 3.955151 4.073760 10.944515 4.121111 45 H 2.527441 4.182769 2.756459 9.189065 3.751405 46 H 5.641533 6.969949 3.005363 9.657045 6.672178 47 H 6.642019 7.926239 3.474305 10.554222 7.748481 48 H 6.090413 6.952360 4.186967 11.338641 6.994710 11 12 13 14 15 11 C 0.000000 12 C 2.526131 0.000000 13 C 3.391114 1.551712 0.000000 14 C 4.799094 2.544424 1.563229 0.000000 15 C 5.897866 3.918823 2.562564 1.535145 0.000000 16 C 5.462709 2.976852 2.526370 1.506938 2.481688 17 C 7.239134 4.809064 4.825159 3.916774 4.665089 18 C 6.686616 4.391016 4.274893 3.672823 4.350935 19 C 10.358895 8.947720 8.922207 8.919658 9.277783 20 C 7.392045 5.362283 5.284772 4.937116 5.489294 21 C 8.368514 6.395275 6.521698 6.142892 6.775317 22 C 9.241039 7.469198 7.585833 7.340111 7.892854 23 C 9.242768 7.658067 7.619974 7.538521 7.942781 24 C 8.368516 6.821965 6.596180 6.599885 6.885992 25 C 7.400817 5.631053 5.345127 5.240317 5.575134 26 C 3.313181 2.515616 1.525456 2.537337 2.997954 27 C 3.739162 3.584009 2.536376 3.621027 3.662591 28 C 4.396645 4.719109 3.806067 4.763637 4.651807 29 C 4.696277 5.076608 4.348416 5.118543 5.091754 30 C 4.358768 4.386313 3.844255 4.417091 4.634100 31 C 3.668661 3.103777 2.557269 3.122696 3.614856 32 H 3.131496 4.464113 5.221955 6.638091 7.639179 33 H 1.080373 2.860570 3.598244 4.874899 5.922550 34 H 4.402798 2.664329 1.930563 2.481516 3.076589 35 H 4.909757 2.738104 2.163836 1.091715 2.153278 36 H 8.161959 5.770163 5.884683 4.952563 5.661634 37 H 8.608721 6.547314 6.810280 6.305183 7.047622 38 H 10.072666 8.327021 8.544767 8.268905 8.869952 39 H 8.618811 7.278646 6.938219 7.076275 7.229021 40 H 6.861027 5.150287 4.634176 4.619321 4.804598 41 H 4.035338 3.830588 2.733478 3.865104 3.816529 42 H 5.526305 6.123564 5.431226 6.168410 6.054550 43 H 4.999113 5.062657 4.689746 5.088661 5.344871 44 H 2.720140 1.089653 2.184945 2.813017 4.225085 45 H 3.297591 1.089276 2.176727 2.737814 4.183517 46 H 6.080102 4.222755 2.784194 2.169384 1.091280 47 H 6.848200 4.710708 3.511983 2.171180 1.091844 48 H 5.883950 4.244423 2.834308 2.176333 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431468 0.000000 18 C 2.228448 1.363601 0.000000 19 C 7.737575 6.605410 5.699629 0.000000 20 C 3.598328 2.533132 1.473561 4.226142 0.000000 21 C 4.717539 3.027147 2.500928 3.716498 1.399118 22 C 5.973039 4.402207 3.771723 2.451982 2.418991 23 C 6.320130 5.196302 4.265678 1.433959 2.792184 24 C 5.542436 4.933581 3.763193 2.452098 2.418955 25 C 4.161077 3.753863 2.487152 3.717336 1.398341 26 C 3.869677 6.254383 5.761793 10.288155 6.767206 27 C 4.877248 7.243134 6.561514 10.529904 7.377555 28 C 6.126787 8.530519 7.910183 11.865489 8.754865 29 C 6.576008 8.989315 8.553820 12.909680 9.549048 30 C 5.870170 8.219130 7.962864 12.722604 9.093004 31 C 4.531487 6.861681 6.611877 11.479049 7.764500 32 H 6.786049 7.984959 7.083304 8.881286 7.164548 33 H 5.739792 7.647054 7.230535 11.274434 8.085667 34 H 2.440136 4.189387 3.174814 7.094375 3.780339 35 H 2.120360 4.267171 4.332017 9.797909 5.703146 36 H 3.489468 1.079296 2.205160 6.597045 2.932781 37 H 4.820169 2.742072 2.723896 4.581608 2.158314 38 H 6.858746 5.066146 4.644120 2.672996 3.401441 39 H 6.184531 5.870632 4.631894 2.673271 3.401505 40 H 3.784639 4.022106 2.686843 4.590117 2.148086 41 H 4.899677 7.145359 6.290291 9.774526 6.919980 42 H 7.639160 10.054586 9.629342 13.927615 10.618837 43 H 6.510984 8.775556 8.659547 13.611259 9.864657 44 H 3.387452 5.160421 5.010327 9.858789 6.122881 45 H 2.569688 3.956064 3.547265 8.105860 4.479259 46 H 2.769326 4.791442 4.198072 8.597144 5.102013 47 H 2.685174 4.464937 4.392273 9.447979 5.588195 48 H 3.436941 5.698832 5.407157 10.257560 6.537198 21 22 23 24 25 21 C 0.000000 22 C 1.383564 0.000000 23 C 2.405691 1.398253 0.000000 24 C 2.784335 2.422006 1.397438 0.000000 25 C 2.410233 2.784538 2.405857 1.384467 0.000000 26 C 8.031578 9.070564 9.025614 7.925120 6.718527 27 C 8.701994 9.608876 9.365612 8.151673 7.069401 28 C 10.082098 10.990277 10.724489 9.489583 8.430377 29 C 10.838806 11.845943 11.706384 10.526844 9.387102 30 C 10.316445 11.422502 11.445001 10.360399 9.132958 31 C 8.962949 10.091794 10.173792 9.140461 7.882368 32 H 7.932426 8.371061 8.094537 7.336941 6.841140 33 H 9.088084 10.046337 10.107280 9.217377 8.168853 34 H 5.104656 5.995429 5.839059 4.726719 3.538997 35 H 6.797028 8.065435 8.393824 7.543054 6.170864 36 H 2.929297 4.246344 5.260316 5.271256 4.275187 37 H 1.083871 2.131768 3.383447 3.868001 3.397010 38 H 2.144848 1.083637 2.155163 3.403565 3.868152 39 H 3.868092 3.403715 2.154356 1.083764 2.145882 40 H 3.390879 3.867342 3.388179 2.140576 1.082825 41 H 8.263328 9.055959 8.681086 7.414243 6.432876 42 H 11.915515 12.911907 12.743955 11.543981 10.425697 43 H 11.040810 12.198951 12.305010 11.267070 10.007135 44 H 7.076560 8.228821 8.539951 7.772178 6.543709 45 H 5.409741 6.502955 6.798004 6.086543 4.905284 46 H 6.455186 7.444868 7.325111 6.172023 4.940362 47 H 6.782754 7.941618 8.097283 7.135607 5.821537 48 H 7.837289 8.942336 8.944771 7.837796 6.554672 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402417 1.383628 0.000000 29 C 2.823039 2.427176 1.382905 0.000000 30 C 2.441797 2.784335 2.377373 1.389072 0.000000 31 C 1.392727 2.374706 2.713562 2.389456 1.382169 32 H 5.626018 5.613121 6.429863 7.189644 7.200675 33 H 3.165789 3.689355 4.094002 4.083259 3.605987 34 H 3.200404 3.617320 4.999649 5.880564 5.636082 35 H 2.762718 4.037431 4.989181 5.046306 4.094278 36 H 7.308927 8.318789 9.600953 10.029743 9.215739 37 H 8.331233 9.142142 10.508026 11.150822 10.504298 38 H 10.045792 10.629857 12.013011 12.838649 12.368727 39 H 8.149138 8.191731 9.477088 10.606907 10.581844 40 H 5.905069 6.139304 7.478202 8.484592 8.322877 41 H 2.145780 1.081265 2.143845 3.400152 3.865471 42 H 3.905893 3.401564 2.144094 1.083108 2.163069 43 H 3.407302 3.867048 3.375411 2.163411 1.083320 44 H 2.740083 3.988202 4.920602 4.975740 4.040407 45 H 3.461009 4.488536 5.708025 6.129226 5.423508 46 H 3.319693 3.649088 4.727824 5.433547 5.217362 47 H 4.007807 4.724206 5.633767 5.956928 5.404909 48 H 2.671881 3.194661 3.927248 4.236416 3.850230 31 32 33 34 35 31 C 0.000000 32 H 6.466416 0.000000 33 H 3.108800 4.161425 0.000000 34 H 4.434553 5.024591 4.981889 0.000000 35 H 2.827980 7.126695 4.779954 3.483565 0.000000 36 H 7.860951 8.795841 8.574126 5.230046 5.211528 37 H 9.128876 8.393232 9.261220 5.632343 6.806410 38 H 11.022587 9.123535 10.880674 7.017579 8.931498 39 H 9.437730 7.383805 9.494328 5.012911 8.081837 40 H 7.130872 6.480903 7.591587 2.756946 5.633005 41 H 3.363422 5.279131 4.252734 3.182813 4.521307 42 H 3.383811 7.967950 4.847608 6.933350 6.052472 43 H 2.132511 7.986425 4.103034 6.554080 4.562797 44 H 2.800200 5.158821 2.677754 3.644902 2.561213 45 H 4.099014 4.602493 3.783932 2.559475 3.028887 46 H 4.242241 7.415369 6.259333 2.653393 3.060120 47 H 4.428722 8.596307 6.840222 3.881502 2.514047 48 H 3.069380 7.887879 5.750323 3.754375 2.473922 36 37 38 39 40 36 H 0.000000 37 H 2.317143 0.000000 38 H 4.708649 2.455960 0.000000 39 H 6.282642 4.951731 4.298248 0.000000 40 H 4.744293 4.292314 4.950965 2.470207 0.000000 41 H 8.221304 8.814750 10.099301 7.351682 5.456836 42 H 11.091017 12.233080 13.909804 11.583028 9.502922 43 H 9.723311 11.144857 13.113309 11.541336 9.239413 44 H 6.056029 7.086936 9.032532 8.287198 6.108266 45 H 4.864480 5.512776 7.318653 6.656548 4.599355 46 H 5.799017 6.885423 8.468858 6.399231 4.061506 47 H 5.351944 6.963252 8.869781 7.555200 5.164151 48 H 6.692030 8.110867 9.929577 8.105380 5.719614 41 42 43 44 45 41 H 0.000000 42 H 4.282633 0.000000 43 H 4.948291 2.524170 0.000000 44 H 4.478990 5.974850 4.514097 0.000000 45 H 4.571378 7.186990 6.069606 1.770115 0.000000 46 H 3.490861 6.387251 6.050723 4.763371 4.411683 47 H 4.893485 6.870019 5.983100 4.909000 4.829190 48 H 3.557850 5.131472 4.544817 4.417773 4.745028 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772499 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298991 0.0724514 0.0654905 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4550672326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000003 -0.000059 0.000073 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3120. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3120. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2367 79. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 6 cycles NFock= 6 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 -0.000003534 -0.000000790 -0.000000307 2 9 0.000000031 0.000000589 0.000000823 3 9 0.000000792 -0.000000110 -0.000001326 4 8 0.000002243 -0.000002573 -0.000000718 5 7 -0.000002442 -0.000001631 0.000001028 6 7 0.000003903 -0.000001391 -0.000000619 7 7 0.000001445 -0.000003336 0.000001282 8 7 -0.000003746 0.000002657 -0.000003723 9 7 -0.000001449 -0.000000584 -0.000002986 10 6 0.000002322 0.000002865 -0.000000010 11 6 -0.000003513 -0.000001270 0.000001642 12 6 0.000002700 0.000001706 -0.000000411 13 6 -0.000003428 -0.000000903 0.000004058 14 6 0.000004368 0.000005786 0.000000474 15 6 -0.000005867 -0.000000643 -0.000000294 16 6 0.000004789 -0.000001255 0.000003111 17 6 0.000000519 0.000002721 -0.000000266 18 6 -0.000000313 -0.000002449 0.000002215 19 6 -0.000000338 -0.000003942 0.000001152 20 6 -0.000000484 0.000000317 -0.000002421 21 6 -0.000000081 -0.000002059 0.000001731 22 6 -0.000002831 0.000000625 -0.000001592 23 6 0.000001851 -0.000001524 -0.000000872 24 6 -0.000002853 0.000000232 -0.000002533 25 6 0.000002888 -0.000001360 -0.000000828 26 6 0.000001381 0.000001015 -0.000001576 27 6 0.000001498 -0.000001192 0.000000213 28 6 -0.000003405 0.000002118 0.000001437 29 6 0.000001611 0.000000600 -0.000001737 30 6 0.000000589 0.000000605 0.000002333 31 6 -0.000000165 0.000002942 -0.000001721 32 1 0.000001368 -0.000001315 0.000000431 33 1 0.000002014 0.000000985 0.000000018 34 1 -0.000000143 0.000000499 0.000000255 35 1 -0.000000510 0.000002769 0.000000812 36 1 -0.000000234 0.000000412 -0.000000047 37 1 0.000000396 -0.000000808 0.000000726 38 1 -0.000000403 -0.000001180 0.000000337 39 1 0.000000389 -0.000001710 -0.000001507 40 1 0.000000398 -0.000001486 0.000000128 41 1 -0.000001072 0.000000924 0.000000160 42 1 -0.000000190 0.000000943 0.000000926 43 1 -0.000000483 0.000001549 0.000001251 44 1 0.000000653 -0.000000108 -0.000000352 45 1 -0.000001486 -0.000000143 0.000000446 46 1 0.000000782 0.000000573 0.000000143 47 1 0.000000454 0.000000916 -0.000000372 48 1 -0.000000413 -0.000000584 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005020 RMS 0.000001062 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= -6.30D-09 DEPred=-5.76D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.70D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00303 0.00352 0.00532 0.00811 Eigenvalues --- 0.00965 0.01115 0.01306 0.01542 0.01641 Eigenvalues --- 0.01812 0.01883 0.02029 0.02118 0.02125 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02234 0.02239 0.02243 0.02250 0.02263 Eigenvalues --- 0.02275 0.02290 0.02299 0.02302 0.02317 Eigenvalues --- 0.02397 0.02491 0.02532 0.02613 0.03143 Eigenvalues --- 0.04385 0.04554 0.04960 0.05121 0.05451 Eigenvalues --- 0.05553 0.05625 0.05956 0.06568 0.06746 Eigenvalues --- 0.06947 0.08252 0.08561 0.09630 0.12775 Eigenvalues --- 0.15578 0.15898 0.15903 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16023 0.16033 0.16268 0.16952 0.17284 Eigenvalues --- 0.18722 0.19294 0.20837 0.21854 0.22037 Eigenvalues --- 0.22289 0.22978 0.23224 0.23305 0.23663 Eigenvalues --- 0.24065 0.24234 0.24710 0.24831 0.24992 Eigenvalues --- 0.25000 0.25108 0.25270 0.25798 0.25870 Eigenvalues --- 0.27548 0.29159 0.29492 0.29972 0.30347 Eigenvalues --- 0.31078 0.32864 0.34109 0.34588 0.34680 Eigenvalues --- 0.34700 0.34912 0.34993 0.35120 0.35446 Eigenvalues --- 0.35529 0.35540 0.35578 0.35607 0.35626 Eigenvalues --- 0.35719 0.35893 0.35963 0.36123 0.36334 Eigenvalues --- 0.38386 0.40234 0.40463 0.42215 0.42793 Eigenvalues --- 0.43319 0.43640 0.46001 0.46131 0.46943 Eigenvalues --- 0.47078 0.47143 0.47257 0.47391 0.48168 Eigenvalues --- 0.48326 0.48681 0.50383 0.50910 0.52424 Eigenvalues --- 0.52634 0.53338 0.54022 0.55874 0.60304 Eigenvalues --- 0.64541 0.66649 1.30047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.17175323D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78153 -0.78153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018374 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27778 0.00000 0.00001 -0.00000 0.00001 3.27779 R2 3.24725 0.00000 -0.00000 0.00000 -0.00000 3.24725 R3 2.56422 0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00001 0.00000 0.00001 2.54428 R5 2.65936 0.00000 0.00002 -0.00001 0.00001 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00001 0.00000 0.00001 2.55587 R8 2.53892 -0.00000 -0.00001 0.00000 -0.00001 2.53892 R9 2.73862 -0.00000 -0.00000 0.00000 -0.00000 2.73862 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49356 R13 2.45795 -0.00000 -0.00002 0.00000 -0.00001 2.45794 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93231 -0.00000 -0.00002 0.00001 -0.00001 2.93230 R19 2.05915 -0.00000 0.00001 -0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95408 -0.00000 -0.00001 -0.00000 -0.00001 2.95407 R22 2.88269 0.00000 -0.00001 0.00001 0.00000 2.88270 R23 2.90100 0.00000 -0.00001 0.00001 0.00001 2.90101 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06304 0.00000 0.00001 -0.00000 0.00001 2.06305 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57684 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00001 0.00001 0.00000 2.78463 R32 2.70979 -0.00000 0.00001 -0.00000 0.00000 2.70979 R33 2.64395 0.00000 -0.00000 0.00001 0.00000 2.64395 R34 2.64248 0.00000 -0.00000 0.00001 0.00000 2.64249 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64232 0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00001 -0.00000 0.00000 2.63156 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 -0.00001 0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56252 -0.00000 -0.00000 -0.00000 -0.00001 1.56251 A2 1.86267 -0.00000 0.00002 -0.00003 -0.00000 1.86266 A3 1.90973 -0.00000 0.00001 -0.00001 -0.00000 1.90973 A4 2.11327 0.00001 0.00000 0.00002 0.00002 2.11330 A5 2.25988 -0.00000 -0.00001 -0.00001 -0.00002 2.25986 A6 1.79155 0.00000 -0.00002 0.00001 -0.00000 1.79155 A7 1.78798 0.00000 -0.00001 0.00001 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00001 1.96041 A9 2.00636 -0.00000 0.00002 -0.00002 0.00000 2.00636 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15217 0.00000 -0.00002 0.00001 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00001 0.00001 0.00001 2.14577 A14 2.20822 -0.00000 -0.00001 -0.00000 -0.00001 2.20821 A15 1.96769 0.00000 0.00001 0.00001 0.00002 1.96771 A16 1.89726 -0.00000 -0.00003 0.00001 -0.00002 1.89723 A17 1.85720 0.00000 0.00001 0.00001 0.00003 1.85723 A18 1.92687 -0.00000 -0.00003 -0.00000 -0.00003 1.92684 A19 1.91597 -0.00000 0.00003 -0.00002 0.00001 1.91598 A20 1.89644 -0.00000 0.00001 -0.00001 -0.00000 1.89644 A21 1.91517 0.00000 0.00002 -0.00000 0.00002 1.91519 A22 1.92451 0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86992 -0.00000 0.00002 -0.00002 -0.00001 1.86991 A24 1.91183 -0.00000 -0.00003 0.00001 -0.00002 1.91181 A25 1.91410 0.00000 -0.00002 0.00002 -0.00000 1.91410 A26 1.92795 0.00000 0.00000 0.00000 0.00001 1.92796 A27 1.94768 0.00000 0.00000 0.00001 0.00001 1.94770 A28 1.93268 0.00000 0.00001 -0.00000 0.00000 1.93268 A29 1.88247 -0.00000 -0.00000 0.00000 -0.00000 1.88247 A30 1.90811 -0.00000 -0.00000 -0.00001 -0.00002 1.90809 A31 1.90141 0.00000 -0.00000 0.00001 0.00001 1.90141 A32 1.89022 0.00000 -0.00000 -0.00000 -0.00001 1.89022 A33 1.92390 -0.00000 -0.00000 -0.00001 -0.00001 1.92389 A34 1.92580 0.00000 0.00000 0.00001 0.00001 1.92581 A35 1.93358 0.00000 0.00000 0.00001 0.00002 1.93360 A36 1.89592 0.00000 -0.00000 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0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00001 -3.14139 D117 0.00010 -0.00000 0.00001 -0.00001 -0.00000 0.00010 D118 -3.14105 0.00000 0.00001 -0.00001 0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00001 -3.14145 D120 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00059 D121 3.13814 0.00000 -0.00000 0.00001 0.00001 3.13816 D122 -0.00029 0.00000 -0.00001 0.00001 -0.00000 -0.00030 D123 -0.00387 0.00000 -0.00000 0.00001 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00001 -0.00000 -0.00001 3.14086 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000998 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-1.743485D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926624 6.673861 2 9 0 -1.988890 10.819333 2.821623 3 9 0 2.368224 9.375543 -0.054332 4 8 0 1.084440 8.418349 4.470480 5 7 0 1.125690 11.197838 5.089094 6 7 0 2.143618 10.918843 5.934826 7 7 0 2.701372 12.623971 4.566331 8 7 0 -0.492427 7.381477 6.490007 9 7 0 3.769426 4.254447 11.989794 10 6 0 3.060244 11.797320 5.582727 11 6 0 1.479398 12.213718 4.284127 12 6 0 -0.101843 10.427998 5.116074 13 6 0 -0.055055 9.191374 4.179933 14 6 0 -1.351246 8.339384 4.374024 15 6 0 -1.369128 7.118082 3.444087 16 6 0 -1.478458 7.879672 5.803479 17 6 0 -2.193857 7.228733 8.034284 18 6 0 -0.874575 7.012680 7.765526 19 6 0 2.985423 4.722243 11.278382 20 6 0 0.120972 6.429653 8.682231 21 6 0 -0.114407 6.371302 10.060174 22 6 0 0.818295 5.809940 10.914096 23 6 0 2.013869 5.301594 10.397089 24 6 0 2.264290 5.361467 9.023575 25 6 0 1.322329 5.922007 8.177851 26 6 0 0.070076 9.649276 2.730213 27 6 0 1.179273 9.294663 1.966569 28 6 0 1.283876 9.733978 0.658715 29 6 0 0.321221 10.524493 0.058043 30 6 0 -0.790604 10.885499 0.808403 31 6 0 -0.892541 10.445689 2.114760 32 1 0 4.019016 11.848811 6.079525 33 1 0 0.823848 12.619110 3.527080 34 1 0 0.912141 7.972901 5.323149 35 1 0 -2.207684 8.974973 4.140814 36 1 0 -2.744111 7.002985 8.934915 37 1 0 -1.027419 6.782175 10.475348 38 1 0 0.629018 5.770821 11.980358 39 1 0 3.191461 4.967123 8.624334 40 1 0 1.510989 5.963050 7.112379 41 1 0 1.954171 8.677115 2.399350 42 1 0 0.441666 10.846915 -0.968922 43 1 0 -1.578972 11.502490 0.394420 44 1 0 -0.929904 11.080974 4.841694 45 1 0 -0.239799 10.104764 6.147099 46 1 0 -0.487143 6.499140 3.617030 47 1 0 -2.260236 6.514419 3.627499 48 1 0 -1.377336 7.428053 2.397843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917925 0.000000 3 F 8.714976 5.416649 0.000000 4 O 4.647653 4.234243 4.799816 0.000000 5 N 5.482078 3.871086 5.596381 2.847797 0.000000 6 N 5.977562 5.174897 6.188880 3.085230 1.352508 7 N 7.665691 5.319707 5.658073 4.506763 2.188586 8 N 2.551355 5.245503 7.415389 2.764074 4.375554 9 N 9.341988 12.661410 13.162445 9.004850 10.140004 10 C 7.254937 5.837287 6.174166 4.069195 2.084599 11 C 6.630161 4.014007 5.259988 3.820412 1.343538 12 C 4.117798 2.996430 5.825975 2.421311 1.449213 13 C 4.045157 2.869665 4.882130 1.407278 2.499326 14 C 2.847135 2.994443 5.875238 2.438874 3.849324 15 C 3.697821 3.804054 5.594896 2.960435 5.057131 16 C 1.734533 4.218248 7.165790 2.938624 4.278102 17 C 1.718370 6.332950 9.531373 4.986293 5.953766 18 C 2.540024 6.338335 8.789143 4.083011 5.355362 19 C 8.187364 11.551410 12.266399 7.976369 9.148728 20 C 3.984788 7.620206 9.489781 4.756263 6.054394 21 C 4.699650 8.700304 10.839379 6.072258 7.038816 22 C 6.072260 9.922824 11.637105 6.956639 7.940691 23 C 6.758156 10.190938 11.222959 6.760377 7.983067 24 C 6.291544 9.292042 9.926328 5.609567 7.130201 25 C 4.977340 7.977290 8.988306 4.475815 6.116656 26 C 5.273622 2.369965 3.620787 2.360644 3.012754 27 C 6.427568 3.618425 2.346100 2.654522 3.657200 28 C 7.590304 4.070279 1.346373 4.037352 4.668637 29 C 7.836026 3.613990 2.350092 4.948530 5.139265 30 C 6.924128 2.343784 3.605894 4.797231 4.700431 31 C 5.610751 1.356926 4.059896 3.683474 3.672281 32 H 8.043383 6.911490 6.816624 4.792581 3.126668 33 H 6.810011 3.412970 5.072704 4.313271 2.133310 34 H 4.118290 4.772399 5.744988 0.977321 3.240464 35 H 2.847606 2.278113 6.220822 3.355084 4.117250 36 H 2.453612 7.246186 10.609974 6.049152 6.882041 37 H 4.423360 8.706468 11.363543 6.572325 7.290109 38 H 6.768862 10.780693 12.682769 7.975907 8.785711 39 H 7.115203 9.734262 9.768885 5.796982 7.455678 40 H 4.919307 7.365000 7.983840 3.631813 5.625402 41 H 6.569755 4.507232 2.584530 2.261188 3.778247 42 H 8.867629 4.502954 2.590953 5.991509 6.106603 43 H 7.360413 2.554614 4.506177 5.763675 5.426599 44 H 4.183509 2.295778 6.144689 3.359309 2.073724 45 H 3.538348 3.824751 6.766926 2.721885 2.044198 46 H 4.193643 4.642412 5.468612 2.623283 5.181310 47 H 3.433647 4.388092 6.569973 3.939851 5.961138 48 H 4.592957 3.471940 4.882120 3.367023 5.264907 6 7 8 9 10 6 N 0.000000 7 N 2.256397 0.000000 8 N 4.446338 6.433088 0.000000 9 N 9.149867 11.238215 7.628195 0.000000 10 C 1.317535 1.358382 5.739713 9.922116 0.000000 11 C 2.200613 1.319533 5.666088 11.312450 2.087780 12 C 2.439955 3.603127 3.364749 10.017359 3.477299 13 C 3.301206 4.419266 2.967063 9.999692 4.296961 14 C 4.615603 5.900710 2.476397 10.045295 5.734068 15 C 5.743601 6.938531 3.180505 10.374693 6.788843 16 C 4.730037 6.442816 1.300683 8.885552 5.999710 17 C 6.069458 8.068367 2.302821 7.749399 7.381578 18 C 5.264890 7.383010 1.381664 6.857043 6.568120 19 C 8.225575 10.371577 6.488104 1.157412 9.083105 20 C 5.638454 7.872018 2.467402 5.383559 6.859891 21 C 6.541965 8.786739 3.729537 4.825834 7.718006 22 C 7.256067 9.501111 4.874452 3.505119 8.324575 23 C 7.175104 9.385499 5.086523 2.591372 8.152756 24 C 6.359195 8.532410 4.254279 3.505622 7.341197 25 C 5.538416 7.736999 2.876145 4.827002 6.653895 26 C 4.022552 4.375369 4.426666 11.337072 4.657471 27 C 4.394882 4.489971 5.188098 11.514239 4.783090 28 C 5.475437 5.062689 6.534026 12.829520 5.626612 29 C 6.165486 5.513400 7.204911 13.912954 6.296386 30 C 5.906859 5.416475 6.681894 13.776365 6.201179 31 C 4.902554 4.865318 5.356517 12.553156 5.429384 32 H 2.098308 2.151003 6.362286 9.626419 1.081065 33 H 3.229542 2.145964 6.159896 12.258122 3.146822 34 H 3.251040 5.040493 1.919414 8.150775 4.394077 35 H 5.092243 6.131482 3.316632 10.936897 6.147831 36 H 6.944378 8.962884 3.345282 7.701488 8.240956 37 H 6.912586 9.107521 4.065504 5.629625 8.111622 38 H 8.083601 10.306702 5.830592 3.487355 9.119169 39 H 6.614711 8.679567 4.894434 3.488305 7.477979 40 H 5.132908 7.229608 2.532382 5.639951 6.227257 41 H 4.190564 4.564185 4.939433 10.715958 4.592708 42 H 7.110806 6.237245 8.277525 14.915192 7.119293 43 H 6.700330 6.081439 7.437709 14.683058 6.966189 44 H 3.266154 3.955101 4.073647 10.944428 4.121112 45 H 2.527541 4.182788 2.756392 9.188971 3.751473 46 H 5.641530 6.970033 3.005419 9.657132 6.672229 47 H 6.642036 7.926259 3.474319 10.554254 7.748514 48 H 6.090401 6.952392 4.187009 11.338715 6.994719 11 12 13 14 15 11 C 0.000000 12 C 2.526115 0.000000 13 C 3.391160 1.551705 0.000000 14 C 4.799072 2.544397 1.563224 0.000000 15 C 5.897905 3.918813 2.562576 1.535149 0.000000 16 C 5.462719 2.976837 2.526369 1.506937 2.481674 17 C 7.239237 4.809134 4.825189 3.916764 4.665011 18 C 6.686713 4.391026 4.274903 3.672825 4.350923 19 C 10.359050 8.947675 8.922198 8.919673 9.277841 20 C 7.392162 5.362265 5.284768 4.937119 5.489307 21 C 8.368797 6.395394 6.521776 6.142916 6.775295 22 C 9.241316 7.469282 7.585894 7.340132 7.892851 23 C 9.242912 7.658027 7.619964 7.538533 7.942829 24 C 8.368498 6.821794 6.596090 6.599879 6.886081 25 C 7.400769 5.630870 5.345025 5.240307 5.575219 26 C 3.313186 2.515610 1.525457 2.537339 2.997977 27 C 3.739256 3.584005 2.536378 3.621040 3.662637 28 C 4.396698 4.719103 3.806065 4.763643 4.651843 29 C 4.696237 5.076610 4.348421 5.118549 5.091779 30 C 4.358639 4.386311 3.844256 4.417089 4.634107 31 C 3.668538 3.103772 2.557270 3.122693 3.614861 32 H 3.131497 4.464127 5.221922 6.638112 7.639203 33 H 1.080374 2.860555 3.598342 4.874875 5.922613 34 H 4.402940 2.664310 1.930567 2.481546 3.076651 35 H 4.909642 2.738061 2.163833 1.091717 2.153288 36 H 8.162083 5.770255 5.884720 4.952551 5.661539 37 H 8.609124 6.547560 6.810432 6.305229 7.047569 38 H 10.073035 8.327176 8.544868 8.268934 8.869929 39 H 8.618683 7.278385 6.938073 7.076261 7.229147 40 H 6.860821 5.149973 4.633984 4.619301 4.804742 41 H 4.035512 3.830584 2.733482 3.865124 3.816592 42 H 5.526262 6.123567 5.431230 6.168414 6.054570 43 H 4.998929 5.062653 4.689743 5.088649 5.344861 44 H 2.720060 1.089654 2.184921 2.812927 4.225013 45 H 3.297573 1.089277 2.176730 2.737823 4.183531 46 H 6.080190 4.222738 2.784184 2.169381 1.091282 47 H 6.848214 4.710692 3.511993 2.171189 1.091843 48 H 5.884011 4.244447 2.834355 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431462 0.000000 18 C 2.228448 1.363603 0.000000 19 C 7.737581 6.605422 5.699635 0.000000 20 C 3.598326 2.533140 1.473561 4.226148 0.000000 21 C 4.717549 3.027132 2.500926 3.716500 1.399119 22 C 5.973046 4.402198 3.771722 2.451985 2.418993 23 C 6.320134 5.196313 4.265683 1.433960 2.792188 24 C 5.542431 4.933604 3.763198 2.452100 2.418956 25 C 4.161070 3.753893 2.487161 3.717339 1.398343 26 C 3.869680 6.254405 5.761804 10.288153 6.767206 27 C 4.877255 7.243151 6.561527 10.529913 7.377561 28 C 6.126789 8.530528 7.910193 11.865500 8.754869 29 C 6.576014 8.989331 8.553833 12.909690 9.549054 30 C 5.870172 8.219149 7.962872 12.722600 9.093003 31 C 4.531489 6.861705 6.611886 11.479042 7.764499 32 H 6.786198 7.985361 7.083643 8.881689 7.164922 33 H 5.739763 7.647064 7.230569 11.274555 8.085728 34 H 2.440158 4.189422 3.174836 7.094369 3.780343 35 H 2.120356 4.267160 4.332011 9.797906 5.703137 36 H 3.489463 1.079296 2.205160 6.597058 2.932790 37 H 4.820197 2.742040 2.723900 4.581603 2.158320 38 H 6.858757 5.066126 4.644116 2.673000 3.401443 39 H 6.184522 5.870663 4.631901 2.673273 3.401507 40 H 3.784634 4.022157 2.686865 4.590113 2.148093 41 H 4.899689 7.145378 6.290310 9.774544 6.919993 42 H 7.639164 10.054598 9.629353 13.927626 10.618842 43 H 6.510978 8.775568 8.659548 13.611248 9.864649 44 H 3.387370 5.160423 5.010277 9.858711 6.122814 45 H 2.569705 3.956180 3.547285 8.105779 4.479229 46 H 2.769320 4.791378 4.198076 8.597231 5.102048 47 H 2.685141 4.464796 4.392219 9.448007 5.588171 48 H 3.436938 5.698763 5.407155 10.257633 6.537221 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405691 1.398253 0.000000 24 C 2.784332 2.422003 1.397439 0.000000 25 C 2.410232 2.784537 2.405859 1.384465 0.000000 26 C 8.031654 9.070627 9.025611 7.925041 6.718439 27 C 8.702074 9.608946 9.365618 8.151602 7.069321 28 C 10.082174 10.990345 10.724498 9.489518 8.430303 29 C 10.838884 11.846011 11.706391 10.526781 9.387032 30 C 10.316515 11.422560 11.444997 10.360326 9.132880 31 C 8.963020 10.091851 10.173785 9.140384 7.882285 32 H 7.933086 8.371717 8.094938 7.337037 6.841205 33 H 9.088275 10.046533 10.107384 9.217359 8.168803 34 H 5.104735 5.995489 5.839053 4.726631 3.538890 35 H 6.797039 8.065441 8.393820 7.543032 6.170840 36 H 2.929262 4.246322 5.260329 5.271292 4.275231 37 H 1.083871 2.131760 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155164 3.403565 3.868152 39 H 3.868090 3.403714 2.154357 1.083765 2.145881 40 H 3.390882 3.867340 3.388175 2.140569 1.082824 41 H 8.263414 9.056037 8.681102 7.414179 6.432800 42 H 11.915591 12.911975 12.743964 11.543920 10.425629 43 H 11.040871 12.199000 12.304999 11.266993 10.007054 44 H 7.076622 8.228855 8.539873 7.771985 6.543503 45 H 5.409863 6.503025 6.797932 6.086332 4.905064 46 H 6.455182 7.444886 7.325187 6.172148 4.940482 47 H 6.782652 7.941546 8.097300 7.135704 5.821635 48 H 7.837284 8.942352 8.944833 7.837891 6.554758 26 27 28 29 30 26 C 0.000000 27 C 1.392559 0.000000 28 C 2.402414 1.383627 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377367 1.389072 0.000000 31 C 1.392727 2.374707 2.713557 2.389459 1.382169 32 H 5.625830 5.612862 6.429517 7.189280 7.200357 33 H 3.165925 3.689644 4.094280 4.083414 3.605977 34 H 3.200410 3.617326 4.999653 5.880575 5.636089 35 H 2.762729 4.037452 4.989198 5.046325 4.094287 36 H 7.308956 8.318809 9.600964 10.029763 9.215764 37 H 8.331379 9.142287 10.508165 11.150965 10.504436 38 H 10.045895 10.629968 12.013121 12.838759 12.368825 39 H 8.149003 8.191601 9.476966 10.606789 10.581719 40 H 5.904902 6.139140 7.478052 8.484455 8.322737 41 H 2.145781 1.081263 2.143844 3.400154 3.865470 42 H 3.905896 3.401568 2.144096 1.083107 2.163068 43 H 3.407300 3.867049 3.375409 2.163414 1.083321 44 H 2.740086 3.988218 4.920624 4.975772 4.040427 45 H 3.461011 4.488525 5.708014 6.129234 5.423523 46 H 3.319683 3.649098 4.727824 5.433536 5.217339 47 H 4.007843 4.724264 5.633824 5.956982 5.404947 48 H 2.671947 3.194758 3.927328 4.236473 3.850260 31 32 33 34 35 31 C 0.000000 32 H 6.466181 0.000000 33 H 3.108761 4.161422 0.000000 34 H 4.434560 5.024685 4.982060 0.000000 35 H 2.827985 7.126664 4.779810 3.483587 0.000000 36 H 7.860983 8.796316 8.574140 5.230083 5.211516 37 H 9.129018 8.394079 9.261503 5.632484 6.806447 38 H 11.022684 9.124356 10.880944 7.017674 8.931513 39 H 9.437601 7.383666 9.494234 5.012766 8.081806 40 H 7.130723 6.480676 7.591420 2.756712 5.632976 41 H 3.363423 5.278913 4.253084 3.182821 4.521333 42 H 3.383812 7.967549 4.847760 6.933359 6.052489 43 H 2.132507 7.986102 4.102919 6.554084 4.562793 44 H 2.800206 5.158838 2.677633 3.644866 2.561092 45 H 4.099031 4.602583 3.783884 2.559433 3.028891 46 H 4.242219 7.415412 6.259459 2.653452 3.060124 47 H 4.428753 8.596347 6.840242 3.881543 2.514077 48 H 3.069412 7.887870 5.750431 3.754461 2.473942 36 37 38 39 40 36 H 0.000000 37 H 2.317050 0.000000 38 H 4.708604 2.455947 0.000000 39 H 6.282692 4.951729 4.298249 0.000000 40 H 4.744363 4.292324 4.950964 2.470195 0.000000 41 H 8.221324 8.814898 10.099421 7.351554 5.456666 42 H 11.091031 12.233219 13.909914 11.582914 9.502790 43 H 9.723330 11.144985 13.113398 11.541210 9.239276 44 H 6.056055 7.087118 9.032634 8.286928 6.107955 45 H 4.864621 5.513047 7.318799 6.656244 4.599002 46 H 5.798936 6.885385 8.468856 6.399398 4.061697 47 H 5.351775 6.963086 8.869667 7.555362 5.164352 48 H 6.691941 8.110838 9.929576 8.105509 5.719747 41 42 43 44 45 41 H 0.000000 42 H 4.282635 0.000000 43 H 4.948291 2.524175 0.000000 44 H 4.479003 5.974885 4.514113 0.000000 45 H 4.571357 7.186998 6.069624 1.770116 0.000000 46 H 3.490893 6.387237 6.050688 4.763302 4.411683 47 H 4.893550 6.870072 5.983124 4.908918 4.829195 48 H 3.557962 5.131519 4.544821 4.417741 4.745070 46 47 48 46 H 0.000000 47 H 1.773189 0.000000 48 H 1.772496 1.768133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298991 0.0724511 0.0654897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523737124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000044 -0.000056 0.000064 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3250 486. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 5 cycles NFock= 5 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 -0.000000065 -0.000000468 0.000000223 2 9 -0.000000580 0.000001586 0.000001588 3 9 -0.000001335 0.000000687 0.000000642 4 8 -0.000000573 0.000000404 -0.000000877 5 7 0.000001810 -0.000005861 0.000001447 6 7 -0.000001906 0.000001976 0.000002384 7 7 -0.000000846 0.000000690 0.000003768 8 7 0.000000658 0.000000039 -0.000000734 9 7 0.000000660 -0.000002764 -0.000000166 10 6 0.000004465 -0.000001681 -0.000004782 11 6 0.000000146 0.000001311 -0.000000943 12 6 0.000001793 0.000005080 0.000000487 13 6 0.000000280 -0.000004547 0.000002935 14 6 0.000001847 0.000004330 -0.000000822 15 6 -0.000002787 -0.000000539 -0.000000750 16 6 -0.000001360 -0.000000472 0.000000408 17 6 0.000001201 0.000000533 0.000001520 18 6 -0.000001713 -0.000000607 0.000000920 19 6 -0.000002859 -0.000000479 -0.000002920 20 6 -0.000000641 -0.000000144 -0.000001749 21 6 -0.000000168 -0.000001020 0.000001470 22 6 -0.000001969 -0.000000339 0.000000102 23 6 0.000001851 -0.000002421 -0.000000462 24 6 -0.000000607 -0.000001146 -0.000001172 25 6 0.000000215 -0.000000553 -0.000000935 26 6 0.000001159 0.000000838 -0.000001525 27 6 -0.000001107 0.000000155 0.000000917 28 6 0.000000957 0.000000790 -0.000002913 29 6 0.000000190 0.000000618 0.000001260 30 6 -0.000000631 0.000001199 0.000001597 31 6 0.000000839 0.000000416 -0.000002584 32 1 0.000000788 -0.000001606 0.000000756 33 1 0.000001600 0.000000040 0.000000676 34 1 -0.000001111 0.000000842 -0.000000500 35 1 0.000000796 0.000001158 0.000000291 36 1 -0.000000384 0.000000426 0.000000100 37 1 0.000000394 -0.000000591 -0.000000173 38 1 -0.000000128 -0.000001169 -0.000000505 39 1 -0.000000446 -0.000001361 -0.000001165 40 1 -0.000000185 -0.000001050 -0.000000261 41 1 -0.000000511 0.000000206 0.000000406 42 1 0.000000246 0.000001067 0.000000264 43 1 0.000000214 0.000001454 0.000001013 44 1 0.000000871 -0.000000164 0.000001167 45 1 -0.000000506 -0.000000299 -0.000000239 46 1 0.000000069 0.000000824 0.000000190 47 1 -0.000000054 0.000001604 -0.000000024 48 1 -0.000000577 0.000001010 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002598 RMS 0.000000671 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= -1.86D-09 DEPred=-1.74D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.95D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00297 0.00354 0.00386 0.00817 Eigenvalues --- 0.00964 0.01119 0.01293 0.01595 0.01648 Eigenvalues --- 0.01812 0.01884 0.02045 0.02117 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02235 0.02240 0.02243 0.02252 0.02263 Eigenvalues --- 0.02274 0.02295 0.02300 0.02304 0.02330 Eigenvalues --- 0.02414 0.02504 0.02533 0.03101 0.03265 Eigenvalues --- 0.04406 0.04621 0.04933 0.05123 0.05445 Eigenvalues --- 0.05529 0.05606 0.05959 0.06519 0.06749 Eigenvalues --- 0.06954 0.08284 0.08566 0.09605 0.12738 Eigenvalues --- 0.15311 0.15739 0.15947 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16022 Eigenvalues --- 0.16034 0.16073 0.16139 0.16908 0.17258 Eigenvalues --- 0.18653 0.19330 0.20915 0.21842 0.22028 Eigenvalues --- 0.22360 0.22990 0.23255 0.23447 0.23661 Eigenvalues --- 0.24047 0.24169 0.24643 0.24882 0.24986 Eigenvalues --- 0.24992 0.25124 0.25362 0.25786 0.25852 Eigenvalues --- 0.27891 0.29075 0.29475 0.30038 0.30377 Eigenvalues --- 0.31168 0.32837 0.33980 0.34576 0.34668 Eigenvalues --- 0.34702 0.34906 0.35055 0.35122 0.35466 Eigenvalues --- 0.35534 0.35557 0.35580 0.35595 0.35622 Eigenvalues --- 0.35740 0.35905 0.36019 0.36131 0.36302 Eigenvalues --- 0.38358 0.40251 0.40611 0.42225 0.42807 Eigenvalues --- 0.43375 0.43829 0.46036 0.46232 0.46943 Eigenvalues --- 0.47105 0.47122 0.47267 0.47381 0.48150 Eigenvalues --- 0.48527 0.48840 0.49859 0.52013 0.52324 Eigenvalues --- 0.52621 0.53547 0.54022 0.56014 0.60618 Eigenvalues --- 0.64986 0.66589 1.30641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.83921570D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40613 -0.40613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00001 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 -0.00000 0.00000 0.00000 2.56422 R4 2.54428 -0.00000 0.00000 -0.00000 0.00000 2.54428 R5 2.65937 -0.00000 0.00001 -0.00000 0.00000 2.65937 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 0.00000 2.55587 R8 2.53892 0.00000 -0.00000 0.00000 0.00000 2.53892 R9 2.73862 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R13 2.45794 0.00000 -0.00001 0.00000 -0.00000 2.45793 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 -0.00000 0.00001 0.00000 2.93230 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00001 -0.00001 2.95406 R22 2.88270 0.00000 0.00000 0.00001 0.00001 2.88270 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84770 0.00000 -0.00000 0.00001 0.00001 2.84770 R25 2.06305 -0.00000 0.00000 -0.00000 0.00000 2.06305 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57684 -0.00000 0.00000 -0.00000 -0.00000 2.57684 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64395 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63156 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 -0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 -0.00000 2.04677 R50 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56251 0.00000 -0.00000 0.00000 0.00000 1.56251 A2 1.86266 -0.00000 -0.00000 -0.00001 -0.00001 1.86265 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11330 0.00000 0.00001 0.00001 0.00001 2.11331 A5 2.25986 -0.00000 -0.00001 -0.00000 -0.00001 2.25984 A6 1.79155 0.00000 -0.00000 0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96042 A9 2.00636 -0.00000 0.00000 -0.00000 -0.00000 2.00636 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15217 0.00000 -0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00001 2.14577 A14 2.20821 -0.00000 -0.00001 -0.00000 -0.00001 2.20820 A15 1.96771 0.00000 0.00001 0.00000 0.00001 1.96772 A16 1.89723 0.00000 -0.00001 0.00000 -0.00001 1.89722 A17 1.85723 0.00000 0.00001 0.00000 0.00001 1.85724 A18 1.92684 0.00000 -0.00001 0.00000 -0.00001 1.92683 A19 1.91598 -0.00000 0.00000 -0.00001 -0.00000 1.91597 A20 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00001 0.00000 0.00001 1.91520 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 -0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 -0.00001 0.00000 -0.00001 1.91180 A25 1.91410 0.00000 -0.00000 0.00000 0.00000 1.91410 A26 1.92796 -0.00000 0.00000 -0.00001 -0.00000 1.92795 A27 1.94770 -0.00000 0.00001 -0.00000 0.00000 1.94770 A28 1.93268 0.00000 0.00000 0.00001 0.00001 1.93269 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00001 -0.00000 -0.00001 1.90808 A31 1.90141 0.00000 0.00000 -0.00000 0.00000 1.90142 A32 1.89022 -0.00000 -0.00000 0.00000 0.00000 1.89022 A33 1.92389 -0.00000 -0.00000 -0.00000 -0.00001 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00001 -0.00000 0.00001 1.93361 A36 1.89591 0.00000 -0.00000 0.00000 0.00000 1.89591 A37 1.89561 0.00000 -0.00000 0.00000 -0.00000 1.89561 A38 1.88806 0.00000 -0.00000 0.00000 0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 -0.00001 0.00000 -0.00001 2.14209 A41 2.15740 0.00000 0.00001 0.00000 0.00001 2.15740 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24539 0.00000 -0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 0.00000 2.20648 A48 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A49 2.09402 0.00000 0.00000 0.00000 0.00001 2.09403 A50 2.07674 0.00000 -0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A53 2.07745 -0.00000 -0.00000 0.00000 -0.00000 2.07745 A54 2.08946 -0.00000 0.00000 -0.00000 -0.00000 2.08946 A55 2.09924 0.00000 -0.00000 0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 -0.00000 0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 -0.00000 0.00000 -0.00000 2.09416 A62 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 0.00000 2.10735 A64 2.08385 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 -0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10075 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 -0.00000 0.00000 -0.00000 2.06799 A73 2.07462 0.00000 -0.00000 0.00000 -0.00000 2.07462 A74 2.14057 -0.00000 0.00000 -0.00000 0.00000 2.14057 A75 2.06134 0.00000 -0.00000 0.00000 -0.00000 2.06133 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 -0.00000 -0.00000 -0.00000 2.08144 A81 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 -0.00000 -0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 0.00000 0.00001 -0.00000 0.00000 3.14148 A85 3.14184 -0.00000 -0.00001 0.00000 -0.00000 3.14183 D1 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D2 3.11344 0.00000 -0.00002 0.00003 0.00001 3.11345 D3 0.00683 -0.00000 -0.00000 -0.00001 -0.00001 0.00682 D4 -3.11457 -0.00000 -0.00000 -0.00000 -0.00001 -3.11458 D5 1.27175 -0.00000 -0.00003 -0.00000 -0.00004 1.27172 D6 -0.83562 -0.00000 -0.00003 -0.00000 -0.00003 -0.83565 D7 -2.93448 0.00000 -0.00003 0.00000 -0.00003 -2.93451 D8 0.00095 -0.00000 0.00001 -0.00007 -0.00006 0.00089 D9 3.11830 -0.00000 -0.00000 -0.00003 -0.00003 3.11826 D10 -0.00147 0.00000 -0.00000 0.00001 0.00001 -0.00146 D11 -3.13395 0.00000 -0.00000 0.00003 0.00002 -3.13392 D12 -3.11616 -0.00000 0.00001 -0.00003 -0.00002 -3.11618 D13 0.03455 -0.00000 0.00001 -0.00001 -0.00000 0.03455 D14 -1.55887 0.00000 0.00006 0.00000 0.00007 -1.55880 D15 2.58198 -0.00000 0.00008 -0.00000 0.00008 2.58205 D16 0.54239 -0.00000 0.00008 0.00000 0.00008 0.54247 D17 1.55310 0.00000 0.00005 0.00005 0.00010 1.55320 D18 -0.58924 0.00000 0.00006 0.00005 0.00011 -0.58914 D19 -2.62883 0.00000 0.00006 0.00005 0.00011 -2.62872 D20 -0.00015 0.00000 -0.00002 0.00010 0.00009 -0.00007 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00069 -0.00000 0.00002 -0.00010 -0.00008 -0.00077 D23 -3.13510 0.00000 -0.00000 0.00001 0.00001 -3.13509 D24 0.00127 0.00000 -0.00001 0.00005 0.00004 0.00131 D25 3.13334 0.00000 -0.00001 0.00003 0.00002 3.13337 D26 -0.00744 -0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12024 -0.00000 0.00002 -0.00002 -0.00000 -3.12024 D28 0.01304 -0.00000 -0.00000 -0.00000 -0.00001 0.01304 D29 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D30 0.92748 -0.00000 0.00005 -0.00004 0.00001 0.92749 D31 3.04251 0.00000 0.00005 -0.00004 0.00001 3.04252 D32 -1.12207 -0.00000 0.00005 -0.00004 0.00000 -1.12207 D33 3.05317 0.00000 0.00003 -0.00003 -0.00000 3.05317 D34 -1.11498 0.00000 0.00003 -0.00003 -0.00000 -1.11498 D35 1.00362 -0.00000 0.00003 -0.00004 -0.00001 1.00361 D36 -1.13972 -0.00000 0.00003 -0.00004 -0.00001 -1.13974 D37 0.97531 -0.00000 0.00003 -0.00004 -0.00001 0.97530 D38 3.09391 -0.00000 0.00002 -0.00005 -0.00002 3.09389 D39 -1.05530 0.00000 0.00000 -0.00001 -0.00001 -1.05531 D40 1.07458 -0.00000 -0.00000 -0.00001 -0.00001 1.07457 D41 3.14003 0.00000 -0.00001 -0.00001 -0.00001 3.14002 D42 3.11849 0.00000 -0.00000 -0.00001 -0.00001 3.11848 D43 -1.03481 -0.00000 -0.00001 -0.00001 -0.00002 -1.03483 D44 1.03063 0.00000 -0.00001 -0.00001 -0.00002 1.03062 D45 1.00827 0.00000 0.00000 -0.00001 -0.00001 1.00826 D46 3.13815 -0.00000 -0.00000 -0.00001 -0.00002 3.13814 D47 -1.07959 0.00000 -0.00001 -0.00000 -0.00001 -1.07960 D48 -0.00995 -0.00000 -0.00001 0.00000 -0.00000 -0.00996 D49 -3.13612 -0.00000 -0.00001 -0.00000 -0.00001 -3.13612 D50 2.06770 -0.00000 -0.00000 0.00001 0.00001 2.06771 D51 -1.05846 -0.00000 0.00000 0.00000 0.00000 -1.05846 D52 -2.10662 0.00000 -0.00001 0.00001 -0.00000 -2.10662 D53 1.05041 -0.00000 -0.00001 0.00000 -0.00001 1.05040 D54 1.00376 0.00000 -0.00002 -0.00001 -0.00002 1.00373 D55 3.09779 0.00000 -0.00002 -0.00001 -0.00003 3.09776 D56 -1.09491 0.00000 -0.00001 -0.00001 -0.00002 -1.09493 D57 -1.14024 -0.00000 -0.00002 -0.00001 -0.00003 -1.14026 D58 0.95380 -0.00000 -0.00002 -0.00001 -0.00003 0.95376 D59 3.04428 -0.00000 -0.00001 -0.00001 -0.00002 3.04426 D60 3.08039 -0.00000 -0.00001 -0.00001 -0.00003 3.08036 D61 -1.10877 -0.00000 -0.00001 -0.00001 -0.00003 -1.10880 D62 0.98172 0.00000 -0.00001 -0.00001 -0.00002 0.98170 D63 2.38668 0.00000 0.00006 0.00002 0.00008 2.38675 D64 -0.78628 0.00000 0.00004 0.00004 0.00007 -0.78620 D65 -1.74360 0.00000 0.00006 0.00001 0.00008 -1.74352 D66 1.36663 0.00000 0.00004 0.00004 0.00008 1.36671 D67 0.32595 0.00000 0.00006 0.00001 0.00007 0.32603 D68 -2.84700 0.00000 0.00004 0.00004 0.00007 -2.84693 D69 -0.01250 0.00000 0.00001 0.00001 0.00001 -0.01249 D70 -3.14112 0.00000 0.00000 -0.00000 0.00000 -3.14112 D71 3.10689 0.00000 0.00000 0.00000 0.00001 3.10690 D72 -0.02172 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84387 0.00000 0.00006 0.00000 0.00007 2.84394 D74 -0.29939 0.00000 0.00006 0.00000 0.00006 -0.29932 D75 -0.31135 0.00000 0.00007 0.00001 0.00008 -0.31127 D76 2.82858 0.00000 0.00006 0.00001 0.00008 2.82866 D77 3.12969 -0.00000 0.00000 -0.00000 -0.00000 3.12969 D78 -0.02945 -0.00000 0.00000 -0.00000 0.00000 -0.02945 D79 -0.01025 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000474 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-6.204164D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978099 7.926542 6.673831 2 9 0 -1.988852 10.819376 2.821651 3 9 0 2.368183 9.375488 -0.054372 4 8 0 1.084429 8.418294 4.470457 5 7 0 1.125734 11.197801 5.089103 6 7 0 2.143704 10.918751 5.934768 7 7 0 2.701378 12.623991 4.566382 8 7 0 -0.492432 7.381491 6.490009 9 7 0 3.769443 4.254550 11.989837 10 6 0 3.060330 11.797224 5.582654 11 6 0 1.479394 12.213753 4.284204 12 6 0 -0.101804 10.427974 5.116078 13 6 0 -0.055046 9.191355 4.179928 14 6 0 -1.351256 8.339404 4.374024 15 6 0 -1.369191 7.118114 3.444069 16 6 0 -1.478467 7.879661 5.803472 17 6 0 -2.193878 7.228670 8.034260 18 6 0 -0.874587 7.012660 7.765518 19 6 0 2.985432 4.722324 11.278418 20 6 0 0.120968 6.429659 8.682231 21 6 0 -0.114469 6.371210 10.060162 22 6 0 0.818238 5.809875 10.914095 23 6 0 2.013876 5.301651 10.397114 24 6 0 2.264354 5.361623 9.023615 25 6 0 1.322390 5.922137 8.177879 26 6 0 0.070082 9.649264 2.730206 27 6 0 1.179260 9.294627 1.966546 28 6 0 1.283854 9.733946 0.658691 29 6 0 0.321211 10.524487 0.058035 30 6 0 -0.790595 10.885516 0.808414 31 6 0 -0.892524 10.445703 2.114768 32 1 0 4.019128 11.848674 6.079405 33 1 0 0.823802 12.619216 3.527232 34 1 0 0.912126 7.972872 5.323139 35 1 0 -2.207676 8.975026 4.140836 36 1 0 -2.744140 7.002898 8.934881 37 1 0 -1.027532 6.781984 10.475320 38 1 0 0.628913 5.770680 11.980346 39 1 0 3.191576 4.967374 8.624394 40 1 0 1.511098 5.963248 7.112419 41 1 0 1.954148 8.677062 2.399317 42 1 0 0.441651 10.846911 -0.968930 43 1 0 -1.578955 11.502530 0.394448 44 1 0 -0.929853 11.080965 4.841698 45 1 0 -0.239779 10.104733 6.147099 46 1 0 -0.487206 6.499160 3.616981 47 1 0 -2.260299 6.514461 3.627503 48 1 0 -1.377424 7.428093 2.397827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917965 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647667 4.234242 4.799826 0.000000 5 N 5.482148 3.871071 5.596414 2.847822 0.000000 6 N 5.977658 5.174881 6.188849 3.085216 1.352509 7 N 7.665757 5.319678 5.658194 4.506840 2.188586 8 N 2.551354 5.245491 7.415394 2.764062 4.375525 9 N 9.341989 12.661379 13.162466 9.004839 10.139924 10 C 7.255030 5.837256 6.174135 4.069193 2.084600 11 C 6.630213 4.013985 5.260127 3.820496 1.343538 12 C 4.117867 2.996421 5.825987 2.421319 1.449211 13 C 4.045187 2.869664 4.882135 1.407279 2.499334 14 C 2.847136 2.994436 5.875236 2.438869 3.849319 15 C 3.697770 3.804041 5.594890 2.960438 5.057138 16 C 1.734536 4.218254 7.165791 2.938621 4.278112 17 C 1.718370 6.332969 9.531380 4.986301 5.953804 18 C 2.540024 6.338335 8.789153 4.083011 5.355361 19 C 8.187365 11.551383 12.266420 7.976361 9.148656 20 C 3.984789 7.620193 9.489791 4.756256 6.054362 21 C 4.699646 8.700317 10.839421 6.072290 7.038857 22 C 6.072256 9.922827 11.637148 6.956664 7.940708 23 C 6.758158 10.190915 11.222978 6.760370 7.983005 24 C 6.291550 9.291995 9.926316 5.609519 7.130064 25 C 4.977349 7.977246 8.988286 4.475757 6.116522 26 C 5.273647 2.369965 3.620787 2.360648 3.012767 27 C 6.427582 3.618424 2.346101 2.654529 3.657226 28 C 7.590313 4.070278 1.346374 4.037360 4.668664 29 C 7.836039 3.613990 2.350092 4.948537 5.139285 30 C 6.924148 2.343783 3.605894 4.797235 4.700441 31 C 5.610779 1.356926 4.059895 3.683477 3.672287 32 H 8.043485 6.911457 6.816560 4.792565 3.126669 33 H 6.810046 3.412959 5.072945 4.313391 2.133313 34 H 4.118296 4.772389 5.745003 0.977321 3.240459 35 H 2.847618 2.278104 6.220823 3.355079 4.117228 36 H 2.453610 7.246208 10.609981 6.049162 6.882089 37 H 4.423352 8.706510 11.363607 6.572387 7.290222 38 H 6.768854 10.780711 12.682829 7.975951 8.785768 39 H 7.115212 9.734196 9.768849 5.796904 7.455481 40 H 4.919327 7.364938 7.983788 3.631702 5.625199 41 H 6.569765 4.507230 2.584533 2.261194 3.778273 42 H 8.867639 4.502955 2.590951 5.991517 6.106624 43 H 7.360431 2.554610 4.506179 5.763677 5.426601 44 H 4.183588 2.295756 6.144688 3.359310 2.073716 45 H 3.538412 3.824731 6.766942 2.721898 2.044206 46 H 4.193602 4.642387 5.468578 2.623268 5.181308 47 H 3.433558 4.388095 6.569972 3.939843 5.961139 48 H 4.592909 3.471926 4.882131 3.367048 5.264928 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446315 6.433084 0.000000 9 N 9.149779 11.238148 7.628201 0.000000 10 C 1.317536 1.358381 5.739695 9.922034 0.000000 11 C 2.200613 1.319533 5.666076 11.312383 2.087781 12 C 2.439964 3.603122 3.364719 10.017299 3.477302 13 C 3.301191 4.419300 2.967051 9.999672 4.296948 14 C 4.615593 5.900723 2.476402 10.045307 5.734055 15 C 5.743593 6.938573 3.180539 10.374763 6.788834 16 C 4.730056 6.442838 1.300682 8.885556 5.999728 17 C 6.069529 8.068408 2.302821 7.749399 7.381650 18 C 5.264910 7.383023 1.381667 6.857044 6.568144 19 C 8.225497 10.371521 6.488110 1.157412 9.083036 20 C 5.638436 7.872006 2.467404 5.383561 6.859881 21 C 6.542045 8.786802 3.729546 4.825833 7.718099 22 C 7.256113 9.501150 4.874461 3.505120 8.324637 23 C 7.175040 9.385454 5.086530 2.591370 8.152702 24 C 6.359025 8.532286 4.254280 3.505620 7.341031 25 C 5.538254 7.736883 2.876143 4.827001 6.653741 26 C 4.022527 4.375416 4.426661 11.337061 4.657443 27 C 4.394852 4.490062 5.188098 11.514243 4.783059 28 C 5.475408 5.062784 6.534027 12.829528 5.626579 29 C 6.165461 5.513465 7.204910 13.912954 6.296352 30 C 5.906838 5.416502 6.681888 13.776352 6.201146 31 C 4.902536 4.865335 5.356510 12.553139 5.429355 32 H 2.098307 2.151004 6.362271 9.626332 1.081066 33 H 3.229544 2.145961 6.159893 12.258063 3.146822 34 H 3.251012 5.040537 1.919401 8.150769 4.394063 35 H 5.092226 6.131464 3.316629 10.936894 6.147806 36 H 6.944465 8.962931 3.345283 7.701489 8.241047 37 H 6.912756 9.107654 4.065519 5.629623 8.111807 38 H 8.083702 10.306787 5.830603 3.487358 9.119292 39 H 6.614454 8.679373 4.894432 3.488303 7.477717 40 H 5.132647 7.229424 2.532379 5.639945 6.227004 41 H 4.190527 4.564293 4.939436 10.715969 4.592677 42 H 7.110780 6.237312 8.277524 14.915195 7.119257 43 H 6.700309 6.081444 7.437698 14.683038 6.966153 44 H 3.266170 3.955068 4.073619 10.944369 4.121116 45 H 2.527588 4.182790 2.756351 9.188912 3.751512 46 H 5.641508 6.970078 3.005466 9.657228 6.672208 47 H 6.642025 7.926291 3.474340 10.554317 7.748503 48 H 6.090402 6.952454 4.187044 11.338795 6.994718 11 12 13 14 15 11 C 0.000000 12 C 2.526105 0.000000 13 C 3.391204 1.551706 0.000000 14 C 4.799085 2.544386 1.563219 0.000000 15 C 5.897948 3.918808 2.562576 1.535151 0.000000 16 C 5.462734 2.976846 2.526374 1.506940 2.481669 17 C 7.239261 4.809169 4.825206 3.916768 4.664996 18 C 6.686713 4.391024 4.274906 3.672832 4.350940 19 C 10.358990 8.947620 8.922181 8.919686 9.277908 20 C 7.392138 5.362238 5.284759 4.937126 5.489343 21 C 8.368834 6.395425 6.521802 6.142930 6.775314 22 C 9.241333 7.469292 7.585911 7.340146 7.892884 23 C 9.242861 7.657978 7.619950 7.538546 7.942891 24 C 8.368384 6.821690 6.596042 6.599887 6.886163 25 C 7.400661 5.630766 5.344973 5.240313 5.575296 26 C 3.313257 2.515615 1.525460 2.537335 2.997970 27 C 3.739374 3.584014 2.536382 3.621037 3.662633 28 C 4.396820 4.719113 3.806070 4.763639 4.651833 29 C 4.696329 5.076618 4.348426 5.118544 5.091764 30 C 4.358691 4.386314 3.844258 4.417081 4.634088 31 C 3.668576 3.103774 2.557272 3.122686 3.614844 32 H 3.131498 4.464132 5.221901 6.638097 7.639187 33 H 1.080374 2.860545 3.598418 4.874907 5.922690 34 H 4.402982 2.664293 1.930558 2.481545 3.076674 35 H 4.909622 2.738038 2.163826 1.091718 2.153292 36 H 8.162110 5.770298 5.884739 4.952554 5.661517 37 H 8.609222 6.547648 6.810489 6.305249 7.047568 38 H 10.073088 8.327215 8.544902 8.268951 8.869951 39 H 8.618515 7.278240 6.938000 7.076266 7.229248 40 H 6.860657 5.149817 4.633896 4.619307 4.804849 41 H 4.035638 3.830591 2.733484 3.865124 3.816597 42 H 5.526354 6.123575 5.431234 6.168408 6.054554 43 H 4.998954 5.062651 4.689743 5.088638 5.344838 44 H 2.720014 1.089654 2.184915 2.812908 4.224994 45 H 3.297559 1.089277 2.176729 2.737802 4.183520 46 H 6.080236 4.222725 2.784167 2.169377 1.091283 47 H 6.848247 4.710684 3.511991 2.171191 1.091842 48 H 5.884077 4.244453 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431464 0.000000 18 C 2.228450 1.363603 0.000000 19 C 7.737585 6.605422 5.699636 0.000000 20 C 3.598327 2.533140 1.473561 4.226149 0.000000 21 C 4.717555 3.027121 2.500925 3.716499 1.399121 22 C 5.973051 4.402190 3.771721 2.451985 2.418994 23 C 6.320138 5.196314 4.265685 1.433959 2.792191 24 C 5.542432 4.933612 3.763201 2.452100 2.418956 25 C 4.161071 3.753904 2.487165 3.717338 1.398344 26 C 3.869685 6.254420 5.761809 10.288145 6.767204 27 C 4.877258 7.243162 6.561535 10.529919 7.377564 28 C 6.126791 8.530536 7.910200 11.865510 8.754874 29 C 6.576016 8.989340 8.553839 12.909692 9.549056 30 C 5.870174 8.219160 7.962875 12.722591 9.092998 31 C 4.531494 6.861720 6.611889 11.479028 7.764492 32 H 6.786219 7.985446 7.083675 8.881618 7.164920 33 H 5.739781 7.647070 7.230564 11.274504 8.085704 34 H 2.440153 4.189424 3.174833 7.094365 3.780336 35 H 2.120360 4.267165 4.332012 9.797904 5.703135 36 H 3.489465 1.079296 2.205161 6.597059 2.932793 37 H 4.820208 2.742019 2.723900 4.581599 2.158322 38 H 6.858763 5.066112 4.644115 2.673001 3.401445 39 H 6.184522 5.870675 4.631904 2.673274 3.401508 40 H 3.784638 4.022181 2.686875 4.590109 2.148096 41 H 4.899691 7.145387 6.290318 9.774556 6.919999 42 H 7.639165 10.054606 9.629358 13.927631 10.618844 43 H 6.510977 8.775576 8.659546 13.611232 9.864639 44 H 3.387378 5.160464 5.010278 9.858658 6.122791 45 H 2.569703 3.956213 3.547278 8.105724 4.479197 46 H 2.769319 4.791374 4.198108 8.597324 5.102104 47 H 2.685121 4.464752 4.392217 9.448066 5.588193 48 H 3.436937 5.698749 5.407175 10.257709 6.537261 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398254 0.000000 24 C 2.784330 2.422003 1.397439 0.000000 25 C 2.410232 2.784538 2.405860 1.384464 0.000000 26 C 8.031684 9.070649 9.025605 7.925004 6.718399 27 C 8.702110 9.608979 9.365624 8.151575 7.069288 28 C 10.082210 10.990380 10.724507 9.489496 8.430276 29 C 10.838914 11.846039 11.706395 10.526756 9.387004 30 C 10.316538 11.422578 11.444990 10.360292 9.132845 31 C 8.963043 10.091866 10.173774 9.140345 7.882246 32 H 7.933200 8.371800 8.094885 7.336855 6.841041 33 H 9.088295 10.046537 10.107339 9.217270 8.168719 34 H 5.104763 5.995512 5.839049 4.726591 3.538837 35 H 6.797043 8.065443 8.393819 7.543028 6.170836 36 H 2.929242 4.246308 5.260332 5.271307 4.275250 37 H 1.083871 2.131756 3.383440 3.867996 3.397015 38 H 2.144846 1.083638 2.155165 3.403565 3.868153 39 H 3.868089 3.403714 2.154357 1.083766 2.145880 40 H 3.390884 3.867341 3.388173 2.140565 1.082823 41 H 8.263455 9.056076 8.681113 7.414155 6.432769 42 H 11.915621 12.912003 12.743969 11.543898 10.425603 43 H 11.040887 12.199009 12.304985 11.266955 10.007017 44 H 7.076652 8.228865 8.539828 7.771889 6.543409 45 H 5.409895 6.503035 6.797882 6.086224 4.904952 46 H 6.455221 7.444943 7.325274 6.172258 4.940585 47 H 6.782640 7.941552 8.097352 7.135793 5.821720 48 H 7.837310 8.942392 8.944902 7.837979 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392559 0.000000 28 C 2.402413 1.383628 0.000000 29 C 2.823044 2.427182 1.382904 0.000000 30 C 2.441797 2.784336 2.377366 1.389073 0.000000 31 C 1.392728 2.374707 2.713555 2.389458 1.382168 32 H 5.625789 5.612809 6.429459 7.189225 7.200310 33 H 3.166063 3.689848 4.094503 4.083603 3.606101 34 H 3.200411 3.617335 4.999664 5.880581 5.636090 35 H 2.762726 4.037452 4.989196 5.046322 4.094281 36 H 7.308973 8.318821 9.600973 10.029773 9.215776 37 H 8.331437 9.142349 10.508225 11.151021 10.504485 38 H 10.045934 10.630018 12.013172 12.838803 12.368858 39 H 8.148942 8.191549 9.476921 10.606742 10.581665 40 H 5.904831 6.139073 7.477995 8.484401 8.322680 41 H 2.145780 1.081263 2.143846 3.400156 3.865470 42 H 3.905897 3.401568 2.144095 1.083107 2.163070 43 H 3.407299 3.867050 3.375409 2.163417 1.083321 44 H 2.740079 3.988215 4.920620 4.975767 4.040418 45 H 3.461014 4.488537 5.708026 6.129241 5.423521 46 H 3.319652 3.649066 4.727787 5.433497 5.217300 47 H 4.007843 4.724264 5.633822 5.956980 5.404945 48 H 2.671956 3.194775 3.927334 4.236466 3.850244 31 32 33 34 35 31 C 0.000000 32 H 6.466143 0.000000 33 H 3.108857 4.161422 0.000000 34 H 4.434558 5.024664 4.982127 0.000000 35 H 2.827979 7.126640 4.779800 3.483579 0.000000 36 H 7.861000 8.796425 8.574141 5.230087 5.211520 37 H 9.129069 8.394296 9.261568 5.632536 6.806457 38 H 11.022715 9.124510 10.880973 7.017711 8.931517 39 H 9.437541 7.383366 9.494108 5.012702 8.081799 40 H 7.130660 6.480399 7.591301 2.756606 5.632974 41 H 3.363421 5.278855 4.253287 3.182834 4.521334 42 H 3.383812 7.967490 4.847945 6.933367 6.052487 43 H 2.132504 7.986056 4.102995 6.554080 4.562783 44 H 2.800196 5.158848 2.677563 3.644848 2.561058 45 H 4.099027 4.602630 3.783851 2.559420 3.028852 46 H 4.242184 7.415381 6.259543 2.653476 3.060123 47 H 4.428752 8.596329 6.840305 3.881550 2.514093 48 H 3.069400 7.887860 5.750540 3.754501 2.473944 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708578 2.455942 0.000000 39 H 6.282713 4.951728 4.298250 0.000000 40 H 4.744396 4.292328 4.950965 2.470189 0.000000 41 H 8.221334 8.814963 10.099477 7.351503 5.456594 42 H 11.091040 12.233274 13.909958 11.582870 9.502740 43 H 9.723340 11.145026 13.113422 11.541154 9.239221 44 H 6.056106 7.087205 9.032673 8.286793 6.107818 45 H 4.864662 5.513141 7.318841 6.656098 4.598839 46 H 5.798928 6.885402 8.468901 6.399530 4.061836 47 H 5.351722 6.963037 8.869653 7.555483 5.164485 48 H 6.691918 8.110843 9.929606 8.105617 5.719852 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478999 5.974880 4.514098 0.000000 45 H 4.571371 7.187004 6.069614 1.770113 0.000000 46 H 3.490870 6.387197 6.050648 4.763276 4.411675 47 H 4.893553 6.870070 5.983119 4.908902 4.829174 48 H 3.557991 5.131510 4.544797 4.417725 4.745068 46 47 48 46 H 0.000000 47 H 1.773190 0.000000 48 H 1.772496 1.768133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298980 0.0724514 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4505775062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000028 -0.000039 0.000039 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2920 2769. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 5 cycles NFock= 5 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 0.000000577 0.000000473 0.000000111 2 9 -0.000000719 0.000001401 0.000001041 3 9 -0.000001757 0.000000792 0.000001003 4 8 -0.000000980 0.000001694 -0.000001478 5 7 0.000001584 -0.000002691 0.000003091 6 7 0.000001122 -0.000005225 -0.000005023 7 7 0.000002976 -0.000004885 -0.000003074 8 7 0.000001481 -0.000000907 0.000000669 9 7 0.000000362 -0.000002827 -0.000000148 10 6 -0.000001760 0.000006450 0.000005033 11 6 0.000000677 0.000003176 0.000000957 12 6 0.000000565 0.000004617 0.000001412 13 6 0.000001815 -0.000003349 0.000001282 14 6 -0.000000273 0.000001539 -0.000000808 15 6 -0.000000931 -0.000000224 -0.000000819 16 6 -0.000002856 0.000001167 0.000000148 17 6 0.000000875 -0.000000393 0.000000854 18 6 -0.000001081 0.000000490 -0.000000199 19 6 -0.000001718 -0.000000614 -0.000002516 20 6 -0.000000291 -0.000000587 -0.000000912 21 6 -0.000000029 -0.000000575 0.000000712 22 6 -0.000001282 -0.000000735 0.000000151 23 6 0.000000697 -0.000001992 -0.000000845 24 6 0.000000128 -0.000001513 -0.000000782 25 6 -0.000000950 -0.000000563 -0.000000712 26 6 0.000000915 0.000000816 -0.000000177 27 6 -0.000001524 0.000000618 0.000001011 28 6 0.000002039 0.000000327 -0.000002883 29 6 -0.000000436 0.000000645 0.000001758 30 6 -0.000000736 0.000001375 0.000000949 31 6 0.000001245 0.000000707 -0.000001345 32 1 0.000000872 -0.000001787 0.000000244 33 1 0.000000905 -0.000000266 0.000000703 34 1 -0.000000351 0.000000000 0.000000217 35 1 0.000000427 0.000000536 0.000000580 36 1 -0.000000304 0.000000234 -0.000000045 37 1 0.000000166 -0.000000487 -0.000000355 38 1 -0.000000049 -0.000001234 -0.000000667 39 1 -0.000000712 -0.000001281 -0.000001009 40 1 -0.000000440 -0.000000696 -0.000000559 41 1 -0.000000174 -0.000000155 0.000000237 42 1 0.000000182 0.000001101 0.000000140 43 1 0.000000474 0.000001409 0.000000726 44 1 0.000000871 -0.000000034 0.000001411 45 1 0.000000374 -0.000000122 -0.000000074 46 1 -0.000000684 0.000000782 -0.000000084 47 1 -0.000000575 0.000001458 -0.000000008 48 1 -0.000000715 0.000001334 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006450 RMS 0.000001578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003839 RMS 0.000000635 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= -1.87D-10 DEPred=-6.20D-10 R= 3.02D-01 Trust test= 3.02D-01 RLast= 3.76D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00279 0.00323 0.00355 0.00820 Eigenvalues --- 0.00963 0.01119 0.01303 0.01568 0.01640 Eigenvalues --- 0.01813 0.01883 0.02049 0.02117 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02236 0.02239 0.02244 0.02254 0.02264 Eigenvalues --- 0.02274 0.02296 0.02299 0.02318 0.02348 Eigenvalues --- 0.02426 0.02506 0.02532 0.03151 0.04373 Eigenvalues --- 0.04601 0.04904 0.05088 0.05404 0.05529 Eigenvalues --- 0.05608 0.05957 0.06038 0.06746 0.06898 Eigenvalues --- 0.07212 0.08393 0.08585 0.09560 0.12669 Eigenvalues --- 0.15243 0.15695 0.15956 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16024 Eigenvalues --- 0.16036 0.16102 0.16184 0.16917 0.17299 Eigenvalues --- 0.18680 0.19335 0.20600 0.22022 0.22248 Eigenvalues --- 0.22320 0.23001 0.23259 0.23408 0.23665 Eigenvalues --- 0.23926 0.24141 0.24596 0.24884 0.24991 Eigenvalues --- 0.24998 0.25122 0.25433 0.25827 0.25849 Eigenvalues --- 0.27658 0.29067 0.29516 0.30050 0.30284 Eigenvalues --- 0.30879 0.32851 0.33991 0.34556 0.34681 Eigenvalues --- 0.34704 0.34899 0.35029 0.35069 0.35464 Eigenvalues --- 0.35534 0.35560 0.35573 0.35592 0.35632 Eigenvalues --- 0.35753 0.35912 0.36029 0.36144 0.36328 Eigenvalues --- 0.38243 0.40233 0.40542 0.42257 0.42808 Eigenvalues --- 0.43338 0.43765 0.46047 0.46255 0.46945 Eigenvalues --- 0.47046 0.47176 0.47252 0.47381 0.48067 Eigenvalues --- 0.48420 0.48599 0.49553 0.51546 0.52512 Eigenvalues --- 0.52652 0.53611 0.54022 0.56101 0.60489 Eigenvalues --- 0.65429 0.66555 1.30854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.10189966D-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: 0.95389 0.04611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 -0.00000 0.00000 0.00000 2.56422 R4 2.54428 -0.00000 -0.00000 -0.00000 -0.00000 2.54428 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 -0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45793 0.00000 0.00000 0.00000 0.00000 2.45793 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 -0.00000 0.00000 0.00000 2.93230 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88270 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57684 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 -0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 -0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04677 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 -0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 -0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96042 A9 2.00636 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 -0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89722 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 -0.00000 0.00000 0.00000 1.85724 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91520 -0.00000 -0.00000 -0.00000 -0.00000 1.91520 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 -0.00000 0.00000 0.00000 1.86991 A24 1.91180 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91410 0.00000 -0.00000 -0.00000 -0.00000 1.91410 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93269 0.00000 -0.00000 0.00001 0.00001 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 -0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 -0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 -0.00000 -0.00000 -0.00000 1.92581 A35 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93360 A36 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.091995D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978109 7.926506 6.673821 2 9 0 -1.988853 10.819379 2.821662 3 9 0 2.368168 9.375487 -0.054382 4 8 0 1.084429 8.418290 4.470453 5 7 0 1.125754 11.197787 5.089103 6 7 0 2.143721 10.918733 5.934767 7 7 0 2.701404 12.623967 4.566376 8 7 0 -0.492435 7.381488 6.490008 9 7 0 3.769448 4.254584 11.989850 10 6 0 3.060337 11.797227 5.582676 11 6 0 1.479417 12.213736 4.284201 12 6 0 -0.101791 10.427973 5.116083 13 6 0 -0.055043 9.191354 4.179930 14 6 0 -1.351257 8.339409 4.374024 15 6 0 -1.369201 7.118128 3.444057 16 6 0 -1.478473 7.879651 5.803468 17 6 0 -2.193888 7.228636 8.034251 18 6 0 -0.874592 7.012646 7.765514 19 6 0 2.985437 4.722352 11.278427 20 6 0 0.120965 6.429656 8.682230 21 6 0 -0.114475 6.371208 10.060160 22 6 0 0.818233 5.809882 10.914097 23 6 0 2.013879 5.301668 10.397119 24 6 0 2.264360 5.361640 9.023621 25 6 0 1.322393 5.922144 8.177881 26 6 0 0.070080 9.649266 2.730207 27 6 0 1.179253 9.294627 1.966541 28 6 0 1.283843 9.733946 0.658685 29 6 0 0.321199 10.524490 0.058036 30 6 0 -0.790605 10.885520 0.808419 31 6 0 -0.892528 10.445705 2.114772 32 1 0 4.019132 11.848676 6.079432 33 1 0 0.823832 12.619191 3.527219 34 1 0 0.912128 7.972869 5.323136 35 1 0 -2.207673 8.975039 4.140842 36 1 0 -2.744152 7.002852 8.934867 37 1 0 -1.027542 6.781976 10.475315 38 1 0 0.628907 5.770687 11.980348 39 1 0 3.191587 4.967401 8.624403 40 1 0 1.511105 5.963254 7.112422 41 1 0 1.954142 8.677061 2.399311 42 1 0 0.441636 10.846915 -0.968929 43 1 0 -1.578965 11.502536 0.394457 44 1 0 -0.929837 11.080970 4.841710 45 1 0 -0.239765 10.104729 6.147102 46 1 0 -0.487215 6.499173 3.616959 47 1 0 -2.260309 6.514475 3.627492 48 1 0 -1.377440 7.428118 2.397818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917974 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647676 4.234242 4.799828 0.000000 5 N 5.482180 3.871079 5.596411 2.847813 0.000000 6 N 5.977689 5.174888 6.188852 3.085211 1.352508 7 N 7.665789 5.319687 5.658187 4.506831 2.188586 8 N 2.551354 5.245486 7.415398 2.764066 4.375523 9 N 9.341986 12.661368 13.162476 9.004838 10.139896 10 C 7.255060 5.837268 6.174167 4.069209 2.084599 11 C 6.630245 4.013994 5.260118 3.820486 1.343539 12 C 4.117898 2.996426 5.825988 2.421318 1.449209 13 C 4.045200 2.869665 4.882136 1.407277 2.499331 14 C 2.847139 2.994429 5.875233 2.438871 3.849317 15 C 3.697761 3.804025 5.594879 2.960441 5.057133 16 C 1.734536 4.218253 7.165793 2.938627 4.278124 17 C 1.718370 6.332974 9.531385 4.986310 5.953828 18 C 2.540023 6.338333 8.789157 4.083017 5.355368 19 C 8.187361 11.551371 12.266428 7.976359 9.148629 20 C 3.984787 7.620188 9.489796 4.756258 6.054357 21 C 4.699643 8.700309 10.839427 6.072293 7.038853 22 C 6.072253 9.922817 11.637155 6.956666 7.940696 23 C 6.758156 10.190906 11.222986 6.760368 7.982984 24 C 6.291548 9.291987 9.926323 5.609517 7.130040 25 C 4.977347 7.977239 8.988292 4.475756 6.116505 26 C 5.273656 2.369965 3.620787 2.360649 3.012765 27 C 6.427588 3.618424 2.346101 2.654531 3.657222 28 C 7.590318 4.070279 1.346372 4.037362 4.668664 29 C 7.836042 3.613990 2.350091 4.948537 5.139287 30 C 6.924152 2.343784 3.605894 4.797236 4.700447 31 C 5.610787 1.356927 4.059894 3.683477 3.672293 32 H 8.043512 6.911469 6.816599 4.792582 3.126667 33 H 6.810076 3.412965 5.072914 4.313371 2.133314 34 H 4.118305 4.772388 5.745006 0.977321 3.240448 35 H 2.847626 2.278094 6.220819 3.355078 4.117225 36 H 2.453610 7.246215 10.609987 6.049173 6.882118 37 H 4.423349 8.706500 11.363612 6.572390 7.290223 38 H 6.768851 10.780700 12.682836 7.975953 8.785757 39 H 7.115210 9.734188 9.768856 5.796900 7.455450 40 H 4.919325 7.364935 7.983794 3.631701 5.625180 41 H 6.569769 4.507229 2.584536 2.261193 3.778263 42 H 8.867641 4.502956 2.590950 5.991517 6.106626 43 H 7.360435 2.554610 4.506179 5.763678 5.426608 44 H 4.183622 2.295765 6.144691 3.359310 2.073717 45 H 3.538448 3.824733 6.766943 2.721896 2.044206 46 H 4.193595 4.642370 5.468559 2.623267 5.181298 47 H 3.433539 4.388081 6.569961 3.939844 5.961136 48 H 4.592900 3.471905 4.882122 3.367055 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256397 0.000000 8 N 4.446315 6.433083 0.000000 9 N 9.149749 11.238116 7.628200 0.000000 10 C 1.317537 1.358380 5.739702 9.922005 0.000000 11 C 2.200614 1.319532 5.666075 11.312355 2.087780 12 C 2.439962 3.603119 3.364721 10.017280 3.477300 13 C 3.301191 4.419296 2.967050 9.999664 4.296960 14 C 4.615594 5.900720 2.476404 10.045309 5.734065 15 C 5.743593 6.938566 3.180550 10.374786 6.788848 16 C 4.730069 6.442849 1.300682 8.885556 5.999745 17 C 6.069555 8.068434 2.302822 7.749395 7.381674 18 C 5.264919 7.383032 1.381667 6.857042 6.568155 19 C 8.225469 10.371491 6.488109 1.157412 9.083009 20 C 5.638432 7.872002 2.467404 5.383560 6.859881 21 C 6.542042 8.786799 3.729545 4.825832 7.718095 22 C 7.256102 9.501140 4.874460 3.505119 8.324625 23 C 7.175017 9.385432 5.086529 2.591370 8.152682 24 C 6.358998 8.532258 4.254280 3.505621 7.341012 25 C 5.538235 7.736865 2.876144 4.827001 6.653731 26 C 4.022529 4.375412 4.426663 11.337059 4.657461 27 C 4.394853 4.490055 5.188101 11.514246 4.783086 28 C 5.475413 5.062781 6.534030 12.829534 5.626610 29 C 6.165467 5.513466 7.204910 13.912955 6.296378 30 C 5.906845 5.416509 6.681886 13.776349 6.201168 31 C 4.902543 4.865340 5.356509 12.553134 5.429374 32 H 2.098306 2.151005 6.362277 9.626298 1.081066 33 H 3.229543 2.145961 6.159887 12.258035 3.146821 34 H 3.251004 5.040526 1.919406 8.150766 4.394072 35 H 5.092224 6.131459 3.316629 10.936891 6.147809 36 H 6.944497 8.962964 3.345285 7.701486 8.241074 37 H 6.912760 9.107659 4.065517 5.629622 8.111807 38 H 8.083693 10.306778 5.830602 3.487356 9.119279 39 H 6.614418 8.679336 4.894433 3.488304 7.477691 40 H 5.132626 7.229402 2.532382 5.639945 6.226996 41 H 4.190523 4.564279 4.939438 10.715973 4.592702 42 H 7.110785 6.237313 8.277525 14.915197 7.119284 43 H 6.700317 6.081453 7.437696 14.683033 6.966173 44 H 3.266168 3.955068 4.073619 10.944347 4.121109 45 H 2.527587 4.182790 2.756350 9.188890 3.751506 46 H 5.641505 6.970064 3.005482 9.657260 6.672221 47 H 6.642025 7.926285 3.474347 10.554341 7.748515 48 H 6.090401 6.952443 4.187055 11.338821 6.994733 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391200 1.551708 0.000000 14 C 4.799082 2.544389 1.563218 0.000000 15 C 5.897939 3.918811 2.562574 1.535152 0.000000 16 C 5.462745 2.976861 2.526380 1.506942 2.481669 17 C 7.239286 4.809192 4.825216 3.916772 4.664998 18 C 6.686721 4.391033 4.274908 3.672835 4.350949 19 C 10.358964 8.947602 8.922173 8.919686 9.277929 20 C 7.392133 5.362235 5.284758 4.937128 5.489358 21 C 8.368831 6.395421 6.521800 6.142930 6.775327 22 C 9.241322 7.469283 7.585906 7.340147 7.892901 23 C 9.242841 7.657964 7.619944 7.538547 7.942911 24 C 8.368360 6.821676 6.596035 6.599890 6.886186 25 C 7.400644 5.630756 5.344968 5.240316 5.575316 26 C 3.313251 2.515617 1.525462 2.537333 2.997961 27 C 3.739364 3.584014 2.536383 3.621035 3.662624 28 C 4.396814 4.719115 3.806072 4.763636 4.651821 29 C 4.696327 5.076620 4.348427 5.118539 5.091747 30 C 4.358694 4.386318 3.844260 4.417075 4.634070 31 C 3.668580 3.103779 2.557275 3.122680 3.614828 32 H 3.131498 4.464129 5.221913 6.638106 7.639203 33 H 1.080374 2.860542 3.598405 4.874897 5.922669 34 H 4.402971 2.664290 1.930556 2.481548 3.076684 35 H 4.909617 2.738037 2.163824 1.091717 2.153292 36 H 8.162141 5.770324 5.884749 4.952558 5.661517 37 H 8.609225 6.547647 6.810487 6.305247 7.047576 38 H 10.073079 8.327207 8.544898 8.268951 8.869966 39 H 8.618483 7.278221 6.937992 7.076270 7.229274 40 H 6.860638 5.149808 4.633892 4.619313 4.804872 41 H 4.035622 3.830588 2.733482 3.865121 3.816592 42 H 5.526352 6.123577 5.431235 6.168403 6.054538 43 H 4.998961 5.062655 4.689744 5.088632 5.344819 44 H 2.720014 1.089654 2.184918 2.812913 4.224996 45 H 3.297559 1.089277 2.176728 2.737804 4.183523 46 H 6.080221 4.222724 2.784160 2.169375 1.091283 47 H 6.848240 4.710687 3.511988 2.171191 1.091842 48 H 5.884064 4.244452 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605418 5.699634 0.000000 20 C 3.598327 2.533138 1.473560 4.226148 0.000000 21 C 4.717554 3.027119 2.500925 3.716498 1.399121 22 C 5.973051 4.402187 3.771721 2.451985 2.418994 23 C 6.320138 5.196312 4.265684 1.433958 2.792190 24 C 5.542433 4.933609 3.763200 2.452100 2.418956 25 C 4.161072 3.753902 2.487164 3.717338 1.398344 26 C 3.869689 6.254429 5.761813 10.288141 6.767204 27 C 4.877261 7.243169 6.561539 10.529920 7.377568 28 C 6.126793 8.530543 7.910204 11.865514 8.754878 29 C 6.576016 8.989344 8.553840 12.909692 9.549056 30 C 5.870173 8.219164 7.962875 12.722587 9.092997 31 C 4.531495 6.861727 6.611890 11.479022 7.764491 32 H 6.786235 7.985468 7.083685 8.881586 7.164917 33 H 5.739787 7.647094 7.230569 11.274477 8.085697 34 H 2.440161 4.189434 3.174840 7.094361 3.780338 35 H 2.120361 4.267170 4.332013 9.797901 5.703133 36 H 3.489466 1.079296 2.205161 6.597056 2.932793 37 H 4.820205 2.742018 2.723899 4.581598 2.158322 38 H 6.858762 5.066110 4.644114 2.673001 3.401445 39 H 6.184524 5.870673 4.631904 2.673274 3.401507 40 H 3.784641 4.022179 2.686876 4.590108 2.148096 41 H 4.899694 7.145392 6.290322 9.774559 6.920003 42 H 7.639165 10.054609 9.629360 13.927632 10.618845 43 H 6.510975 8.775579 8.659545 13.611226 9.864636 44 H 3.387392 5.160486 5.010284 9.858637 6.122786 45 H 2.569719 3.956240 3.547286 8.105703 4.479192 46 H 2.769321 4.791379 4.198122 8.597354 5.102126 47 H 2.685116 4.464747 4.392222 9.448088 5.588205 48 H 3.436938 5.698750 5.407183 10.257733 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784331 2.422004 1.397439 0.000000 25 C 2.410233 2.784539 2.405860 1.384465 0.000000 26 C 8.031684 9.070648 9.025603 7.925002 6.718399 27 C 8.702114 9.608982 9.365627 8.151577 7.069291 28 C 10.082214 10.990384 10.724511 9.489501 8.430281 29 C 10.838914 11.846039 11.706395 10.526756 9.387005 30 C 10.316535 11.422574 11.444987 10.360290 9.132844 31 C 8.963040 10.091862 10.173770 9.140342 7.882244 32 H 7.933194 8.371784 8.094861 7.336832 6.841029 33 H 9.088291 10.046526 10.107318 9.217245 8.168700 34 H 5.104766 5.995513 5.839047 4.726588 3.538836 35 H 6.797039 8.065439 8.393817 7.543027 6.170836 36 H 2.929242 4.246307 5.260330 5.271304 4.275248 37 H 1.083871 2.131756 3.383441 3.867996 3.397015 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388173 2.140564 1.082823 41 H 8.263459 9.056080 8.681117 7.414158 6.432772 42 H 11.915621 12.912004 12.743970 11.543899 10.425605 43 H 11.040882 12.199004 12.304980 11.266952 10.007015 44 H 7.076645 8.228852 8.539811 7.771873 6.543399 45 H 5.409890 6.503024 6.797864 6.086206 4.904939 46 H 6.455243 7.444968 7.325303 6.172288 4.940613 47 H 6.782651 7.941567 8.097372 7.135816 5.821740 48 H 7.837323 8.942409 8.944923 7.838004 6.554860 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402414 1.383629 0.000000 29 C 2.823043 2.427182 1.382904 0.000000 30 C 2.441797 2.784336 2.377368 1.389073 0.000000 31 C 1.392728 2.374707 2.713556 2.389457 1.382167 32 H 5.625809 5.612838 6.429494 7.189255 7.200335 33 H 3.166043 3.689819 4.094477 4.083582 3.606092 34 H 3.200411 3.617337 4.999667 5.880582 5.636090 35 H 2.762722 4.037448 4.989193 5.046315 4.094273 36 H 7.308982 8.318828 9.600979 10.029777 9.215781 37 H 8.331436 9.142351 10.508228 11.151018 10.504480 38 H 10.045933 10.630021 12.013177 12.838802 12.368853 39 H 8.148939 8.191550 9.476925 10.606743 10.581663 40 H 5.904832 6.139076 7.478000 8.484403 8.322681 41 H 2.145778 1.081263 2.143848 3.400156 3.865471 42 H 3.905896 3.401568 2.144094 1.083107 2.163070 43 H 3.407299 3.867050 3.375410 2.163418 1.083321 44 H 2.740083 3.988217 4.920625 4.975771 4.040424 45 H 3.461015 4.488537 5.708028 6.129241 5.423523 46 H 3.319637 3.649049 4.727768 5.433474 5.217278 47 H 4.007836 4.724255 5.633811 5.956964 5.404928 48 H 2.671946 3.194767 3.927322 4.236446 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466163 0.000000 33 H 3.108848 4.161422 0.000000 34 H 4.434558 5.024673 4.982110 0.000000 35 H 2.827972 7.126642 4.779790 3.483579 0.000000 36 H 7.861007 8.796450 8.574172 5.230097 5.211526 37 H 9.129064 8.394293 9.261571 5.632539 6.806451 38 H 11.022710 9.124493 10.880964 7.017712 8.931512 39 H 9.437537 7.383336 9.494074 5.012697 8.081799 40 H 7.130660 6.480390 7.591279 2.756604 5.632978 41 H 3.363420 5.278885 4.253254 3.182834 4.521330 42 H 3.383811 7.967522 4.847926 6.933368 6.052481 43 H 2.132503 7.986078 4.102992 6.554080 4.562775 44 H 2.800204 5.158840 2.677567 3.644845 2.561060 45 H 4.099030 4.602623 3.783853 2.559415 3.028851 46 H 4.242165 7.415398 6.259514 2.653485 3.060121 47 H 4.428738 8.596342 6.840288 3.881556 2.514095 48 H 3.069379 7.887877 5.750512 3.754512 2.473941 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708579 2.455943 0.000000 39 H 6.282710 4.951728 4.298251 0.000000 40 H 4.744395 4.292329 4.950966 2.470188 0.000000 41 H 8.221340 8.814966 10.099482 7.351505 5.456596 42 H 11.091043 12.233272 13.909958 11.582872 9.502743 43 H 9.723344 11.145019 13.113415 11.541151 9.239222 44 H 6.056131 7.087200 9.032660 8.286775 6.107810 45 H 4.864692 5.513140 7.318830 6.656075 4.598826 46 H 5.798931 6.885418 8.468925 6.399563 4.061866 47 H 5.351714 6.963042 8.869667 7.555509 5.164508 48 H 6.691917 8.110850 9.929621 8.105646 5.719878 41 42 43 44 45 41 H 0.000000 42 H 4.282637 0.000000 43 H 4.948291 2.524181 0.000000 44 H 4.478999 5.974885 4.514105 0.000000 45 H 4.571368 7.187005 6.069616 1.770111 0.000000 46 H 3.490857 6.387174 6.050626 4.763276 4.411677 47 H 4.893547 6.870053 5.983101 4.908906 4.829178 48 H 3.557991 5.131491 4.544772 4.417724 4.745069 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772496 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298976 0.0724515 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4500944600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000016 -0.000010 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2263 2155. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000075 0.000000780 -0.000000130 2 9 -0.000000289 0.000001351 0.000000679 3 9 -0.000001114 0.000000580 0.000000501 4 8 -0.000000726 0.000000899 -0.000000981 5 7 0.000001767 -0.000001928 0.000000958 6 7 -0.000000414 -0.000000240 -0.000000401 7 7 0.000000855 -0.000000402 0.000001175 8 7 0.000000733 -0.000000405 0.000000367 9 7 -0.000000050 -0.000002477 -0.000000666 10 6 0.000001596 -0.000000424 -0.000000165 11 6 0.000001255 0.000000900 -0.000000067 12 6 0.000000230 0.000001930 0.000000940 13 6 0.000000729 -0.000001380 0.000000472 14 6 -0.000000727 0.000000454 -0.000000280 15 6 -0.000000520 0.000000169 -0.000000516 16 6 -0.000001236 0.000001577 0.000000198 17 6 0.000000409 0.000000046 0.000000215 18 6 -0.000000390 0.000000163 -0.000000408 19 6 -0.000001073 -0.000001226 -0.000001703 20 6 -0.000000090 -0.000000614 -0.000000557 21 6 0.000000022 -0.000000636 0.000000235 22 6 -0.000000534 -0.000000968 -0.000000227 23 6 0.000000012 -0.000001563 -0.000000924 24 6 -0.000000010 -0.000001475 -0.000000553 25 6 -0.000000821 -0.000000692 -0.000000591 26 6 0.000000430 0.000000490 0.000000224 27 6 -0.000001065 0.000000690 0.000000688 28 6 0.000001133 0.000000446 -0.000001225 29 6 -0.000000311 0.000000713 0.000001061 30 6 -0.000000394 0.000001358 0.000000678 31 6 0.000000997 0.000000799 -0.000000091 32 1 0.000000938 -0.000001378 0.000000218 33 1 0.000000801 -0.000000158 0.000000695 34 1 -0.000000225 -0.000000077 0.000000131 35 1 0.000000156 0.000000607 0.000000701 36 1 -0.000000183 0.000000239 -0.000000032 37 1 0.000000065 -0.000000477 -0.000000272 38 1 -0.000000043 -0.000001252 -0.000000630 39 1 -0.000000733 -0.000001323 -0.000000980 40 1 -0.000000526 -0.000000636 -0.000000583 41 1 -0.000000145 -0.000000125 -0.000000030 42 1 0.000000017 0.000001115 0.000000247 43 1 0.000000419 0.000001425 0.000000641 44 1 0.000000873 0.000000237 0.000000958 45 1 0.000000483 -0.000000034 0.000000174 46 1 -0.000000886 0.000000599 -0.000000259 47 1 -0.000000753 0.000001188 -0.000000077 48 1 -0.000000740 0.000001136 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001185 RMS 0.000000255 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= -4.13D-10 DEPred=-4.09D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.20D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00291 0.00354 0.00379 0.00823 Eigenvalues --- 0.00963 0.01106 0.01316 0.01487 0.01637 Eigenvalues --- 0.01813 0.01888 0.02054 0.02117 0.02125 Eigenvalues --- 0.02175 0.02184 0.02212 0.02213 0.02223 Eigenvalues --- 0.02237 0.02238 0.02244 0.02257 0.02264 Eigenvalues --- 0.02275 0.02296 0.02298 0.02311 0.02337 Eigenvalues --- 0.02456 0.02504 0.02534 0.03168 0.04367 Eigenvalues --- 0.04599 0.04920 0.05153 0.05397 0.05541 Eigenvalues --- 0.05612 0.05971 0.06573 0.06741 0.06926 Eigenvalues --- 0.07390 0.08354 0.08567 0.09563 0.12592 Eigenvalues --- 0.15375 0.15651 0.15964 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16012 Eigenvalues --- 0.16041 0.16056 0.16207 0.16933 0.17290 Eigenvalues --- 0.18721 0.19341 0.20847 0.21986 0.22069 Eigenvalues --- 0.22295 0.22985 0.23204 0.23389 0.23669 Eigenvalues --- 0.23892 0.24121 0.24562 0.24839 0.24991 Eigenvalues --- 0.25000 0.25152 0.25547 0.25841 0.26009 Eigenvalues --- 0.27409 0.29060 0.29653 0.29939 0.30201 Eigenvalues --- 0.31310 0.32869 0.33968 0.34554 0.34702 Eigenvalues --- 0.34723 0.34824 0.34952 0.35070 0.35472 Eigenvalues --- 0.35532 0.35568 0.35577 0.35598 0.35640 Eigenvalues --- 0.35764 0.35929 0.36048 0.36181 0.36359 Eigenvalues --- 0.38102 0.40416 0.40668 0.42267 0.42781 Eigenvalues --- 0.43293 0.43635 0.46001 0.46114 0.46785 Eigenvalues --- 0.46993 0.47191 0.47256 0.47447 0.47650 Eigenvalues --- 0.48219 0.48586 0.49756 0.51160 0.52497 Eigenvalues --- 0.52715 0.53264 0.54016 0.55879 0.60133 Eigenvalues --- 0.65026 0.66631 1.30533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.52591699D-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= 2.03364443D-03 Quartic linear search produced a step of 0.01469. Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54428 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45793 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 -0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 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1.86265 -0.00000 -0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96042 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00636 -0.00000 0.00000 -0.00000 -0.00000 2.00636 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85725 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 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-3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D121 3.13815 0.00000 -0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.170842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978105 7.926520 6.673829 2 9 0 -1.988856 10.819373 2.821649 3 9 0 2.368184 9.375485 -0.054368 4 8 0 1.084430 8.418293 4.470454 5 7 0 1.125754 11.197794 5.089091 6 7 0 2.143738 10.918741 5.934734 7 7 0 2.701372 12.624013 4.566372 8 7 0 -0.492433 7.381490 6.490012 9 7 0 3.769434 4.254548 11.989844 10 6 0 3.060334 11.797257 5.582648 11 6 0 1.479388 12.213766 4.284204 12 6 0 -0.101787 10.427976 5.116085 13 6 0 -0.055043 9.191353 4.179932 14 6 0 -1.351256 8.339408 4.374027 15 6 0 -1.369198 7.118122 3.444065 16 6 0 -1.478472 7.879658 5.803474 17 6 0 -2.193883 7.228648 8.034259 18 6 0 -0.874590 7.012652 7.765518 19 6 0 2.985427 4.722325 11.278422 20 6 0 0.120965 6.429654 8.682232 21 6 0 -0.114470 6.371213 10.060164 22 6 0 0.818235 5.809879 10.914098 23 6 0 2.013873 5.301650 10.397116 24 6 0 2.264350 5.361616 9.023617 25 6 0 1.322386 5.922128 8.177880 26 6 0 0.070083 9.649266 2.730209 27 6 0 1.179259 9.294628 1.966549 28 6 0 1.283856 9.733943 0.658692 29 6 0 0.321211 10.524481 0.058037 30 6 0 -0.790598 10.885511 0.808412 31 6 0 -0.892526 10.445700 2.114767 32 1 0 4.019136 11.848709 6.079391 33 1 0 0.823784 12.619223 3.527240 34 1 0 0.912132 7.972874 5.323139 35 1 0 -2.207673 8.975035 4.140844 36 1 0 -2.744149 7.002865 8.934875 37 1 0 -1.027531 6.781993 10.475321 38 1 0 0.628912 5.770688 11.980350 39 1 0 3.191571 4.967365 8.624396 40 1 0 1.511093 5.963233 7.112419 41 1 0 1.954147 8.677065 2.399325 42 1 0 0.441653 10.846903 -0.968929 43 1 0 -1.578957 11.502523 0.394444 44 1 0 -0.929839 11.080968 4.841724 45 1 0 -0.239749 10.104729 6.147105 46 1 0 -0.487210 6.499170 3.616969 47 1 0 -2.260304 6.514468 3.627503 48 1 0 -1.377439 7.428109 2.397825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917978 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647676 4.234245 4.799819 0.000000 5 N 5.482179 3.871085 5.596394 2.847814 0.000000 6 N 5.977702 5.174892 6.188809 3.085204 1.352506 7 N 7.665786 5.319683 5.658197 4.506859 2.188586 8 N 2.551354 5.245494 7.415393 2.764068 4.375532 9 N 9.341984 12.661384 13.162467 9.004846 10.139926 10 C 7.255069 5.837268 6.174140 4.069221 2.084599 11 C 6.630236 4.013991 5.260134 3.820509 1.343540 12 C 4.117894 2.996442 5.825984 2.421317 1.449209 13 C 4.045197 2.869672 4.882134 1.407275 2.499331 14 C 2.847139 2.994435 5.875234 2.438871 3.849320 15 C 3.697765 3.804029 5.594885 2.960441 5.057136 16 C 1.734535 4.218258 7.165793 2.938629 4.278126 17 C 1.718370 6.332981 9.531382 4.986311 5.953832 18 C 2.540022 6.338341 8.789152 4.083018 5.355376 19 C 8.187359 11.551386 12.266418 7.976365 9.148656 20 C 3.984786 7.620198 9.489789 4.756262 6.054372 21 C 4.699643 8.700319 10.839418 6.072294 7.038864 22 C 6.072252 9.922829 11.637145 6.956669 7.940712 23 C 6.758155 10.190919 11.222976 6.760374 7.983007 24 C 6.291547 9.292001 9.926316 5.609526 7.130068 25 C 4.977346 7.977252 8.988286 4.475765 6.116529 26 C 5.273656 2.369967 3.620786 2.360646 3.012758 27 C 6.427587 3.618425 2.346101 2.654523 3.657208 28 C 7.590320 4.070281 1.346371 4.037355 4.668651 29 C 7.836045 3.613990 2.350091 4.948531 5.139275 30 C 6.924156 2.343783 3.605894 4.797233 4.700440 31 C 5.610790 1.356928 4.059894 3.683476 3.672289 32 H 8.043525 6.911468 6.816560 4.792591 3.126666 33 H 6.810055 3.412956 5.072960 4.313398 2.133313 34 H 4.118308 4.772394 5.744997 0.977321 3.240451 35 H 2.847624 2.278100 6.220823 3.355078 4.117228 36 H 2.453610 7.246222 10.609984 6.049174 6.882123 37 H 4.423349 8.706508 11.363601 6.572388 7.290226 38 H 6.768851 10.780711 12.682826 7.975954 8.785771 39 H 7.115209 9.734202 9.768850 5.796911 7.455483 40 H 4.919325 7.364948 7.983791 3.631713 5.625208 41 H 6.569765 4.507230 2.584537 2.261182 3.778247 42 H 8.867645 4.502956 2.590949 5.991511 6.106614 43 H 7.360441 2.554610 4.506179 5.763676 5.426604 44 H 4.183604 2.295790 6.144701 3.359309 2.073717 45 H 3.538450 3.824756 6.766933 2.721888 2.044207 46 H 4.193599 4.642373 5.468563 2.623266 5.181299 47 H 3.433545 4.388085 6.569969 3.939843 5.961138 48 H 4.592903 3.471906 4.882132 3.367054 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446333 6.433104 0.000000 9 N 9.149793 11.238178 7.628200 0.000000 10 C 1.317537 1.358380 5.739727 9.922069 0.000000 11 C 2.200613 1.319532 5.666088 11.312398 2.087780 12 C 2.439962 3.603119 3.364722 10.017291 3.477301 13 C 3.301186 4.419311 2.967050 9.999670 4.296966 14 C 4.615598 5.900731 2.476403 10.045308 5.734074 15 C 5.743592 6.938584 3.180546 10.374774 6.788858 16 C 4.730080 6.442859 1.300683 8.885556 5.999759 17 C 6.069575 8.068440 2.302823 7.749392 7.381692 18 C 5.264941 7.383050 1.381667 6.857042 6.568181 19 C 8.225510 10.371547 6.488108 1.157412 9.083068 20 C 5.638462 7.872032 2.467404 5.383559 6.859918 21 C 6.542071 8.786821 3.729545 4.825831 7.718127 22 C 7.256135 9.501172 4.874460 3.505119 8.324666 23 C 7.175056 9.385481 5.086529 2.591370 8.152736 24 C 6.359039 8.532317 4.254281 3.505621 7.341072 25 C 5.538273 7.736915 2.876144 4.827001 6.653784 26 C 4.022511 4.375420 4.426663 11.337064 4.657454 27 C 4.394821 4.490068 5.188098 11.514245 4.783070 28 C 5.475378 5.062788 6.534028 12.829532 5.626587 29 C 6.165437 5.513464 7.204909 13.912956 6.296355 30 C 5.906827 5.416503 6.681889 13.776356 6.201152 31 C 4.902531 4.865338 5.356512 12.553143 5.429365 32 H 2.098305 2.151006 6.362304 9.626374 1.081065 33 H 3.229542 2.145962 6.159894 12.258071 3.146821 34 H 3.251005 5.040553 1.919409 8.150772 4.394089 35 H 5.092230 6.131463 3.316628 10.936892 6.147815 36 H 6.944520 8.962969 3.345285 7.701483 8.241094 37 H 6.912782 9.107667 4.065515 5.629621 8.111829 38 H 8.083725 10.306805 5.830602 3.487355 9.119317 39 H 6.614462 8.679407 4.894434 3.488306 7.477759 40 H 5.132664 7.229461 2.532383 5.639945 6.227052 41 H 4.190485 4.564300 4.939432 10.715968 4.592689 42 H 7.110754 6.237308 8.277524 14.915196 7.119257 43 H 6.700304 6.081442 7.437700 14.683042 6.966157 44 H 3.266169 3.955060 4.073612 10.944350 4.121106 45 H 2.527593 4.182786 2.756350 9.188893 3.751508 46 H 5.641500 6.970088 3.005476 9.657245 6.672232 47 H 6.642026 7.926300 3.474342 10.554323 7.748525 48 H 6.090395 6.952461 4.187051 11.338810 6.994739 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799090 2.544393 1.563219 0.000000 15 C 5.897954 3.918815 2.562576 1.535153 0.000000 16 C 5.462748 2.976859 2.526378 1.506942 2.481671 17 C 7.239284 4.809189 4.825214 3.916772 4.664998 18 C 6.686730 4.391031 4.274907 3.672834 4.350945 19 C 10.359002 8.947610 8.922177 8.919685 9.277918 20 C 7.392152 5.362238 5.284758 4.937127 5.489351 21 C 8.368842 6.395420 6.521798 6.142930 6.775322 22 C 9.241341 7.469285 7.585907 7.340146 7.892894 23 C 9.242874 7.657971 7.619947 7.538546 7.942901 24 C 8.368402 6.821687 6.596041 6.599890 6.886174 25 C 7.400680 5.630765 5.344973 5.240315 5.575305 26 C 3.313262 2.515619 1.525463 2.537335 2.997967 27 C 3.739381 3.584011 2.536381 3.621036 3.662630 28 C 4.396828 4.719115 3.806072 4.763639 4.651829 29 C 4.696334 5.076623 4.348427 5.118541 5.091753 30 C 4.358696 4.386325 3.844263 4.417079 4.634076 31 C 3.668581 3.103787 2.557278 3.122685 3.614834 32 H 3.131498 4.464129 5.221917 6.638115 7.639210 33 H 1.080374 2.860538 3.598421 4.874901 5.922685 34 H 4.402991 2.664288 1.930555 2.481550 3.076685 35 H 4.909618 2.738045 2.163825 1.091717 2.153292 36 H 8.162137 5.770321 5.884747 4.952557 5.661517 37 H 8.609223 6.547640 6.810482 6.305245 7.047573 38 H 10.073094 8.327207 8.544897 8.268950 8.869960 39 H 8.618536 7.278235 6.937999 7.076269 7.229260 40 H 6.860683 5.149821 4.633900 4.619312 4.804859 41 H 4.035643 3.830580 2.733477 3.865120 3.816596 42 H 5.526357 6.123580 5.431236 6.168406 6.054544 43 H 4.998958 5.062665 4.689748 5.088637 5.344825 44 H 2.720007 1.089653 2.184921 2.812913 4.225001 45 H 3.297555 1.089277 2.176727 2.737811 4.183528 46 H 6.080240 4.222726 2.784160 2.169375 1.091283 47 H 6.848251 4.710691 3.511990 2.171192 1.091842 48 H 5.884080 4.244458 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605415 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717554 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418994 23 C 6.320139 5.196310 4.265683 1.433957 2.792190 24 C 5.542434 4.933608 3.763200 2.452099 2.418956 25 C 4.161073 3.753900 2.487164 3.717337 1.398344 26 C 3.869689 6.254429 5.761813 10.288145 6.767205 27 C 4.877260 7.243166 6.561536 10.529918 7.377564 28 C 6.126795 8.530543 7.910202 11.865510 8.754875 29 C 6.576017 8.989345 8.553839 12.909691 9.549055 30 C 5.870176 8.219167 7.962878 12.722591 9.093000 31 C 4.531498 6.861730 6.611894 11.479030 7.764496 32 H 6.786250 7.985491 7.083716 8.881657 7.164961 33 H 5.739783 7.647080 7.230569 11.274508 8.085707 34 H 2.440164 4.189436 3.174842 7.094365 3.780341 35 H 2.120360 4.267169 4.332012 9.797900 5.703133 36 H 3.489466 1.079296 2.205162 6.597054 2.932793 37 H 4.820204 2.742018 2.723898 4.581598 2.158322 38 H 6.858762 5.066109 4.644114 2.673001 3.401445 39 H 6.184525 5.870671 4.631903 2.673274 3.401507 40 H 3.784643 4.022178 2.686876 4.590108 2.148096 41 H 4.899690 7.145386 6.290314 9.774552 6.919995 42 H 7.639167 10.054611 9.629359 13.927629 10.618844 43 H 6.510980 8.775586 8.659550 13.611233 9.864642 44 H 3.387381 5.160470 5.010272 9.858638 6.122778 45 H 2.569720 3.956239 3.547284 8.105704 4.479191 46 H 2.769323 4.791380 4.198117 8.597340 5.102117 47 H 2.685117 4.464746 4.392216 9.448070 5.588195 48 H 3.436939 5.698749 5.407179 10.257722 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031683 9.070649 9.025606 7.925007 6.718403 27 C 8.702108 9.608977 9.365624 8.151577 7.069291 28 C 10.082210 10.990380 10.724508 9.489499 8.430279 29 C 10.838912 11.846037 11.706393 10.526756 9.387005 30 C 10.316538 11.422578 11.444991 10.360295 9.132849 31 C 8.963044 10.091867 10.173776 9.140350 7.882251 32 H 7.933235 8.371835 8.094925 7.336901 6.841088 33 H 9.088292 10.046536 10.107344 9.217280 8.168729 34 H 5.104766 5.995514 5.839051 4.726595 3.538844 35 H 6.797039 8.065439 8.393817 7.543027 6.170836 36 H 2.929244 4.246307 5.260329 5.271303 4.275247 37 H 1.083871 2.131757 3.383441 3.867997 3.397015 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263449 9.056070 8.681109 7.414153 6.432767 42 H 11.915619 12.912001 12.743967 11.543898 10.425604 43 H 11.040888 12.199010 12.304987 11.266959 10.007021 44 H 7.076633 8.228844 8.539810 7.771876 6.543400 45 H 5.409886 6.503022 6.797865 6.086210 4.904942 46 H 6.455236 7.444959 7.325290 6.172273 4.940599 47 H 6.782644 7.941557 8.097357 7.135798 5.821723 48 H 7.837318 8.942402 8.944914 7.837993 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713556 2.389456 1.382167 32 H 5.625797 5.612815 6.429462 7.189224 7.200313 33 H 3.166065 3.689858 4.094518 4.083613 3.606107 34 H 3.200410 3.617331 4.999661 5.880577 5.636089 35 H 2.762725 4.037450 4.989198 5.046321 4.094279 36 H 7.308982 8.318826 9.600980 10.029779 9.215785 37 H 8.331433 9.142344 10.508222 11.151015 10.504481 38 H 10.045933 10.630016 12.013171 12.838800 12.368857 39 H 8.148946 8.191552 9.476924 10.606744 10.581669 40 H 5.904838 6.139078 7.478000 8.484404 8.322686 41 H 2.145776 1.081263 2.143849 3.400156 3.865471 42 H 3.905896 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740094 3.988225 4.920638 4.975788 4.040445 45 H 3.461015 4.488529 5.708024 6.129244 5.423532 46 H 3.319642 3.649053 4.727772 5.433477 5.217281 47 H 4.007842 4.724262 5.633820 5.956972 5.404935 48 H 2.671953 3.194776 3.927333 4.236454 3.850227 31 32 33 34 35 31 C 0.000000 32 H 6.466150 0.000000 33 H 3.108858 4.161423 0.000000 34 H 4.434559 5.024688 4.982130 0.000000 35 H 2.827978 7.126648 4.779785 3.483581 0.000000 36 H 7.861011 8.796477 8.574155 5.230100 5.211525 37 H 9.129066 8.394323 9.261558 5.632537 6.806450 38 H 11.022715 9.124542 10.880968 7.017713 8.931512 39 H 9.437546 7.383414 9.494121 5.012706 8.081800 40 H 7.130668 6.480451 7.591318 2.756617 5.632977 41 H 3.363420 5.278862 4.253295 3.182823 4.521330 42 H 3.383811 7.967486 4.847956 6.933362 6.052487 43 H 2.132504 7.986058 4.102998 6.554081 4.562783 44 H 2.800224 5.158837 2.677553 3.644842 2.561064 45 H 4.099041 4.602624 3.783845 2.559406 3.028864 46 H 4.242168 7.415406 6.259537 2.653484 3.060121 47 H 4.428744 8.596351 6.840298 3.881557 2.514096 48 H 3.069385 7.887880 5.750533 3.754512 2.473941 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708579 2.455943 0.000000 39 H 6.282708 4.951729 4.298252 0.000000 40 H 4.744393 4.292329 4.950966 2.470188 0.000000 41 H 8.221334 8.814953 10.099470 7.351503 5.456596 42 H 11.091045 12.233268 13.909955 11.582871 9.502743 43 H 9.723350 11.145023 13.113422 11.541158 9.239228 44 H 6.056115 7.087181 9.032650 8.286783 6.107816 45 H 4.864693 5.513132 7.318826 6.656082 4.598833 46 H 5.798931 6.885414 8.468917 6.399545 4.061849 47 H 5.351713 6.963038 8.869658 7.555488 5.164489 48 H 6.691916 8.110846 9.929615 8.105633 5.719867 41 42 43 44 45 41 H 0.000000 42 H 4.282637 0.000000 43 H 4.948292 2.524181 0.000000 44 H 4.479000 5.974903 4.514129 0.000000 45 H 4.571352 7.187008 6.069631 1.770110 0.000000 46 H 3.490861 6.387177 6.050629 4.763278 4.411675 47 H 4.893551 6.870062 5.983109 4.908909 4.829183 48 H 3.557999 5.131499 4.544777 4.417733 4.745075 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298974 0.0724514 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490378387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000068 0.000000794 0.000000123 2 9 0.000000543 0.000001086 0.000000870 3 9 -0.000000494 0.000000391 0.000000018 4 8 -0.000000208 -0.000000222 -0.000000118 5 7 0.000001428 -0.000000474 0.000000161 6 7 -0.000000012 -0.000000041 0.000000329 7 7 0.000001311 -0.000000749 0.000000300 8 7 0.000000096 0.000000095 0.000000535 9 7 -0.000000441 -0.000002080 -0.000001097 10 6 0.000001214 -0.000000857 0.000000274 11 6 0.000000719 0.000000215 0.000000762 12 6 0.000000242 0.000000331 0.000000495 13 6 0.000000193 0.000000066 -0.000000001 14 6 -0.000000354 0.000000620 -0.000000035 15 6 -0.000000400 0.000000833 -0.000000086 16 6 -0.000000292 0.000000556 -0.000000058 17 6 0.000000088 -0.000000047 -0.000000030 18 6 -0.000000248 0.000000034 -0.000000301 19 6 -0.000000253 -0.000001912 -0.000000824 20 6 -0.000000118 -0.000000589 -0.000000325 21 6 -0.000000123 -0.000000654 -0.000000370 22 6 -0.000000202 -0.000001119 -0.000000402 23 6 -0.000000454 -0.000001262 -0.000000962 24 6 -0.000000220 -0.000001270 -0.000000697 25 6 -0.000000808 -0.000000652 -0.000000576 26 6 -0.000000331 0.000000553 0.000000340 27 6 -0.000000214 0.000000445 0.000000086 28 6 0.000000095 0.000000558 -0.000000145 29 6 -0.000000117 0.000000903 0.000000448 30 6 0.000000098 0.000001201 0.000000601 31 6 0.000000070 0.000000868 0.000000530 32 1 0.000001028 -0.000001132 0.000000209 33 1 0.000000909 0.000000064 0.000000611 34 1 -0.000000227 -0.000000031 -0.000000148 35 1 -0.000000055 0.000001026 0.000000326 36 1 -0.000000018 0.000000276 -0.000000009 37 1 0.000000075 -0.000000524 -0.000000232 38 1 0.000000002 -0.000001273 -0.000000518 39 1 -0.000000670 -0.000001314 -0.000000913 40 1 -0.000000561 -0.000000591 -0.000000564 41 1 -0.000000273 0.000000014 -0.000000232 42 1 -0.000000081 0.000001118 0.000000371 43 1 0.000000373 0.000001429 0.000000710 44 1 0.000000618 0.000000564 0.000000482 45 1 0.000000536 -0.000000006 0.000000313 46 1 -0.000000843 0.000000529 -0.000000274 47 1 -0.000000863 0.000001080 -0.000000040 48 1 -0.000000691 0.000001149 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000611 RMS 0.000000159 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 17 18 DE= -5.73D-11 DEPred=-5.17D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.34D-05 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00311 0.00352 0.00441 0.00824 Eigenvalues --- 0.00933 0.01104 0.01276 0.01479 0.01645 Eigenvalues --- 0.01816 0.01895 0.02033 0.02124 0.02128 Eigenvalues --- 0.02177 0.02184 0.02212 0.02213 0.02224 Eigenvalues --- 0.02232 0.02238 0.02244 0.02258 0.02264 Eigenvalues --- 0.02275 0.02295 0.02300 0.02324 0.02446 Eigenvalues --- 0.02449 0.02526 0.02637 0.03249 0.04327 Eigenvalues --- 0.04648 0.05057 0.05281 0.05480 0.05567 Eigenvalues --- 0.05638 0.06013 0.06598 0.06742 0.07002 Eigenvalues --- 0.07141 0.08308 0.08552 0.09545 0.12834 Eigenvalues --- 0.15210 0.15555 0.15848 0.15967 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16043 0.16048 0.16201 0.16964 0.17328 Eigenvalues --- 0.19173 0.19829 0.20368 0.21717 0.22039 Eigenvalues --- 0.22300 0.22954 0.23177 0.23331 0.23669 Eigenvalues --- 0.24094 0.24184 0.24582 0.24868 0.24994 Eigenvalues --- 0.25024 0.25157 0.25586 0.25832 0.25997 Eigenvalues --- 0.27055 0.29067 0.29647 0.30191 0.31046 Eigenvalues --- 0.31987 0.32864 0.33885 0.34574 0.34703 Eigenvalues --- 0.34732 0.34911 0.34955 0.35115 0.35478 Eigenvalues --- 0.35534 0.35565 0.35585 0.35603 0.35638 Eigenvalues --- 0.35785 0.35939 0.36045 0.36184 0.36353 Eigenvalues --- 0.38241 0.40553 0.40803 0.42249 0.42651 Eigenvalues --- 0.43142 0.43503 0.45357 0.46081 0.46655 Eigenvalues --- 0.47019 0.47212 0.47274 0.47501 0.47801 Eigenvalues --- 0.48307 0.48624 0.49915 0.50911 0.52508 Eigenvalues --- 0.52628 0.53129 0.54080 0.55692 0.59897 Eigenvalues --- 0.64593 0.66622 1.30284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.53704656D-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= 2.10268881D-03 Quartic linear search produced a step of -0.18748. Iteration 1 RMS(Cart)= 0.00005450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 0.00000 2.56423 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 -0.00000 0.00000 0.00000 2.53893 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73860 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48979 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 0.00000 -0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00001 0.00001 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05914 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 -0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06304 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 -0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 -0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63188 -0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 -0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 0.00001 0.00000 2.11332 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25983 A6 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00636 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 -0.00000 0.00001 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85725 -0.00000 -0.00000 0.00000 0.00000 1.85725 A18 1.92684 -0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91596 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 -0.00000 0.00000 0.00000 1.91181 A25 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 -0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90808 -0.00000 -0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 -0.00000 -0.00000 0.00000 0.00000 1.90142 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 0.00000 0.00000 -0.00000 -0.00000 1.92387 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 0.00000 -0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 -0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 -0.00000 0.00000 0.00000 1.88807 A39 1.98332 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-0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 -0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 -0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 -0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A66 2.10603 0.00000 0.00000 -0.00000 -0.00000 2.10603 A67 2.13521 -0.00000 -0.00000 0.00000 0.00000 2.13521 A68 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 -0.00000 -0.00000 0.00000 0.00000 2.09175 A70 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09067 A71 2.10076 -0.00000 -0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 -0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14056 A75 2.06134 0.00000 -0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 0.00000 2.12242 A80 2.08144 0.00000 -0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 -0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D2 3.11345 -0.00000 0.00000 -0.00003 -0.00003 3.11342 D3 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 0.00000 -0.00000 0.00000 0.00000 -3.11457 D5 1.27172 0.00000 0.00000 -0.00002 -0.00002 1.27169 D6 -0.83566 -0.00000 0.00000 -0.00003 -0.00003 -0.83569 D7 -2.93452 -0.00000 0.00000 -0.00003 -0.00003 -2.93454 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 -0.00000 0.00003 0.00003 3.11834 D10 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00146 D11 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 -0.00003 -0.00002 -3.11623 D13 0.03450 -0.00000 0.00000 -0.00004 -0.00004 0.03447 D14 -1.55879 -0.00000 -0.00000 -0.00000 -0.00001 -1.55880 D15 2.58205 -0.00000 -0.00000 -0.00001 -0.00001 2.58204 D16 0.54246 -0.00000 -0.00000 -0.00001 -0.00001 0.54245 D17 1.55323 -0.00000 -0.00001 0.00004 0.00003 1.55326 D18 -0.58911 -0.00000 -0.00001 0.00003 0.00003 -0.58908 D19 -2.62870 -0.00000 -0.00001 0.00003 0.00003 -2.62867 D20 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D21 3.13438 0.00000 -0.00000 0.00001 0.00001 3.13439 D22 -0.00072 0.00000 0.00000 0.00001 0.00001 -0.00072 D23 -3.13510 0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 -0.00000 -0.00000 -0.00001 -0.00001 0.00128 D25 3.13336 0.00000 -0.00000 0.00000 0.00000 3.13336 D26 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00746 D27 -3.12024 0.00000 -0.00000 0.00003 0.00002 -3.12022 D28 0.01304 0.00000 -0.00000 0.00000 0.00000 0.01304 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.92749 -0.00000 -0.00000 -0.00001 -0.00002 0.92748 D31 3.04253 -0.00000 -0.00000 -0.00001 -0.00001 3.04252 D32 -1.12206 -0.00000 -0.00000 -0.00001 -0.00001 -1.12207 D33 3.05318 -0.00000 -0.00000 -0.00001 -0.00001 3.05317 D34 -1.11497 -0.00000 -0.00000 -0.00000 -0.00001 -1.11497 D35 1.00363 -0.00000 -0.00000 -0.00000 -0.00001 1.00362 D36 -1.13973 -0.00000 -0.00000 -0.00002 -0.00002 -1.13975 D37 0.97531 -0.00000 -0.00000 -0.00001 -0.00001 0.97530 D38 3.09390 -0.00000 -0.00000 -0.00001 -0.00001 3.09389 D39 -1.05531 -0.00000 -0.00000 -0.00001 -0.00001 -1.05532 D40 1.07457 -0.00000 -0.00000 -0.00001 -0.00001 1.07456 D41 3.14002 0.00000 -0.00000 -0.00001 -0.00001 3.14001 D42 3.11848 -0.00000 -0.00000 -0.00001 -0.00001 3.11847 D43 -1.03483 -0.00000 -0.00000 -0.00001 -0.00001 -1.03484 D44 1.03062 -0.00000 -0.00000 -0.00001 -0.00001 1.03060 D45 1.00826 0.00000 -0.00000 -0.00001 -0.00001 1.00825 D46 3.13813 -0.00000 -0.00000 -0.00001 -0.00001 3.13812 D47 -1.07961 0.00000 -0.00000 -0.00001 -0.00001 -1.07962 D48 -0.00996 -0.00000 0.00000 0.00000 0.00000 -0.00995 D49 -3.13613 0.00000 0.00000 -0.00000 -0.00000 -3.13613 D50 2.06770 0.00000 0.00000 -0.00000 -0.00000 2.06770 D51 -1.05847 0.00000 0.00000 -0.00001 -0.00001 -1.05848 D52 -2.10662 0.00000 0.00000 0.00000 0.00000 -2.10662 D53 1.05039 0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00372 0.00000 0.00000 -0.00001 -0.00001 1.00371 D55 3.09775 0.00000 0.00000 -0.00001 -0.00001 3.09774 D56 -1.09494 -0.00000 0.00000 -0.00001 -0.00001 -1.09495 D57 -1.14027 0.00000 0.00000 -0.00002 -0.00001 -1.14029 D58 0.95375 0.00000 0.00000 -0.00001 -0.00001 0.95374 D59 3.04425 -0.00000 0.00000 -0.00001 -0.00001 3.04423 D60 3.08035 -0.00000 0.00000 -0.00001 -0.00001 3.08034 D61 -1.10881 0.00000 -0.00000 -0.00001 -0.00001 -1.10882 D62 0.98169 -0.00000 0.00000 -0.00001 -0.00001 0.98168 D63 2.38677 0.00000 0.00000 0.00008 0.00008 2.38685 D64 -0.78619 0.00000 0.00000 0.00005 0.00005 -0.78614 D65 -1.74351 0.00000 0.00000 0.00008 0.00008 -1.74342 D66 1.36672 0.00000 0.00000 0.00005 0.00005 1.36677 D67 0.32604 0.00000 0.00000 0.00008 0.00008 0.32612 D68 -2.84692 0.00000 0.00000 0.00005 0.00005 -2.84687 D69 -0.01249 -0.00000 -0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D71 3.10690 0.00000 0.00000 -0.00001 -0.00000 3.10689 D72 -0.02172 0.00000 0.00000 -0.00000 -0.00000 -0.02173 D73 2.84392 0.00000 0.00000 0.00000 0.00001 2.84393 D74 -0.29933 0.00000 0.00000 0.00001 0.00001 -0.29933 D75 -0.31129 0.00000 0.00000 0.00000 0.00000 -0.31128 D76 2.82864 0.00000 0.00000 0.00000 0.00000 2.82865 D77 3.12969 0.00000 0.00000 -0.00000 -0.00000 3.12969 D78 -0.02945 0.00000 0.00000 0.00000 0.00000 -0.02945 D79 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D80 3.11379 0.00000 -0.00000 0.00000 0.00000 3.11379 D81 -3.13289 -0.00000 -0.00000 -0.00000 -0.00000 -3.13289 D82 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D83 0.00707 -0.00000 -0.00000 -0.00000 -0.00000 0.00707 D84 3.14071 0.00000 -0.00000 0.00000 0.00000 3.14071 D85 0.00657 0.00000 -0.00000 0.00000 0.00000 0.00657 D86 3.13915 -0.00000 -0.00000 0.00000 0.00000 3.13916 D87 -3.11767 0.00000 0.00000 0.00000 0.00000 -3.11767 D88 0.01491 -0.00000 -0.00000 0.00000 0.00000 0.01491 D89 3.13849 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D90 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D91 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D92 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D93 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D94 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D95 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D96 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D97 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00027 D98 -3.13388 -0.00000 -0.00000 0.00000 0.00000 -3.13388 D99 3.13789 0.00000 -0.00000 0.00000 0.00000 3.13790 D100 0.00429 -0.00000 -0.00000 0.00000 0.00000 0.00429 D101 -3.12678 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01496 0.00000 0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D120 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-6.815276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978137 7.926430 6.673803 2 9 0 -1.988849 10.819403 2.821657 3 9 0 2.368154 9.375444 -0.054382 4 8 0 1.084415 8.418278 4.470443 5 7 0 1.125796 11.197766 5.089089 6 7 0 2.143773 10.918698 5.934732 7 7 0 2.701428 12.623977 4.566390 8 7 0 -0.492437 7.381520 6.490020 9 7 0 3.769461 4.254637 11.989864 10 6 0 3.060379 11.797210 5.582660 11 6 0 1.479441 12.213747 4.284216 12 6 0 -0.101764 10.427981 5.116086 13 6 0 -0.055049 9.191353 4.179933 14 6 0 -1.351273 8.339429 4.374034 15 6 0 -1.369245 7.118150 3.444059 16 6 0 -1.478485 7.879662 5.803477 17 6 0 -2.193910 7.228558 8.034230 18 6 0 -0.874602 7.012631 7.765511 19 6 0 2.985449 4.722395 11.278435 20 6 0 0.120961 6.429656 8.682229 21 6 0 -0.114502 6.371163 10.060155 22 6 0 0.818210 5.809849 10.914094 23 6 0 2.013887 5.301696 10.397124 24 6 0 2.264393 5.361715 9.023632 25 6 0 1.322418 5.922204 8.177890 26 6 0 0.070075 9.649266 2.730208 27 6 0 1.179240 9.294610 1.966543 28 6 0 1.283837 9.733921 0.658682 29 6 0 0.321200 10.524473 0.058034 30 6 0 -0.790599 10.885522 0.808415 31 6 0 -0.892526 10.445714 2.114769 32 1 0 4.019179 11.848643 6.079408 33 1 0 0.823843 12.619214 3.527252 34 1 0 0.912125 7.972880 5.323141 35 1 0 -2.207683 8.975071 4.140867 36 1 0 -2.744186 7.002724 8.934827 37 1 0 -1.027594 6.781886 10.475302 38 1 0 0.628864 5.770617 11.980340 39 1 0 3.191643 4.967525 8.624420 40 1 0 1.511150 5.963348 7.112435 41 1 0 1.954120 8.677035 2.399317 42 1 0 0.441642 10.846892 -0.968933 43 1 0 -1.578951 11.502546 0.394450 44 1 0 -0.929801 11.080992 4.841727 45 1 0 -0.239735 10.104736 6.147105 46 1 0 -0.487259 6.499191 3.616942 47 1 0 -2.260353 6.514504 3.627510 48 1 0 -1.377504 7.428148 2.397823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918030 0.000000 3 F 8.714985 5.416650 0.000000 4 O 4.647692 4.234246 4.799812 0.000000 5 N 5.482265 3.871101 5.596392 2.847804 0.000000 6 N 5.977780 5.174907 6.188818 3.085203 1.352504 7 N 7.665873 5.319707 5.658231 4.506866 2.188586 8 N 2.551355 5.245491 7.415384 2.764059 4.375502 9 N 9.341983 12.661371 13.162454 9.004836 10.139857 10 C 7.255151 5.837289 6.174169 4.069231 2.084599 11 C 6.630326 4.014014 5.260153 3.820512 1.343541 12 C 4.117981 2.996449 5.825982 2.421317 1.449207 13 C 4.045228 2.869676 4.882133 1.407273 2.499330 14 C 2.847138 2.994436 5.875230 2.438870 3.849321 15 C 3.697716 3.804020 5.594874 2.960447 5.057136 16 C 1.734535 4.218269 7.165788 2.938630 4.278136 17 C 1.718371 6.333019 9.531379 4.986324 5.953899 18 C 2.540022 6.338355 8.789145 4.083021 5.355388 19 C 8.187358 11.551374 12.266404 7.976355 9.148592 20 C 3.984786 7.620202 9.489780 4.756259 6.054356 21 C 4.699642 8.700337 10.839426 6.072311 7.038887 22 C 6.072251 9.922839 11.637150 6.956681 7.940714 23 C 6.758154 10.190912 11.222963 6.760366 7.982956 24 C 6.291548 9.291981 9.926285 5.609497 7.129973 25 C 4.977347 7.977235 8.988255 4.475734 6.116446 26 C 5.273681 2.369968 3.620786 2.360643 3.012760 27 C 6.427597 3.618425 2.346101 2.654518 3.657206 28 C 7.590331 4.070283 1.346369 4.037351 4.668653 29 C 7.836062 3.613990 2.350091 4.948526 5.139282 30 C 6.924185 2.343783 3.605895 4.797231 4.700452 31 C 5.610826 1.356930 4.059893 3.683475 3.672300 32 H 8.043600 6.911489 6.816596 4.792600 3.126665 33 H 6.810144 3.412978 5.072972 4.313394 2.133314 34 H 4.118323 4.772396 5.744994 0.977321 3.240420 35 H 2.847633 2.278105 6.220828 3.355077 4.117230 36 H 2.453608 7.246269 10.609981 6.049190 6.882212 37 H 4.423346 8.706540 11.363621 6.572419 7.290293 38 H 6.768849 10.780730 12.682840 7.975976 8.785797 39 H 7.115210 9.734168 9.768802 5.796865 7.455346 40 H 4.919328 7.364919 7.983741 3.631654 5.625083 41 H 6.569764 4.507229 2.584539 2.261173 3.778237 42 H 8.867661 4.502957 2.590948 5.991505 6.106621 43 H 7.360477 2.554611 4.506179 5.763675 5.426618 44 H 4.183713 2.295799 6.144695 3.359309 2.073717 45 H 3.538541 3.824755 6.766934 2.721894 2.044209 46 H 4.193554 4.642357 5.468531 2.623265 5.181291 47 H 3.433461 4.388083 6.569961 3.939844 5.961138 48 H 4.592855 3.471886 4.882134 3.367070 5.264927 6 7 8 9 10 6 N 0.000000 7 N 2.256395 0.000000 8 N 4.446299 6.433078 0.000000 9 N 9.149710 11.238084 7.628201 0.000000 10 C 1.317538 1.358379 5.739697 9.921970 0.000000 11 C 2.200612 1.319532 5.666065 11.312323 2.087780 12 C 2.439963 3.603117 3.364706 10.017254 3.477301 13 C 3.301190 4.419324 2.967037 9.999654 4.296978 14 C 4.615599 5.900741 2.476407 10.045313 5.734083 15 C 5.743598 6.938598 3.180572 10.374816 6.788873 16 C 4.730086 6.442871 1.300684 8.885558 5.999769 17 C 6.069638 8.068507 2.302823 7.749390 7.381757 18 C 5.264949 7.383060 1.381667 6.857041 6.568189 19 C 8.225433 10.371462 6.488108 1.157413 9.082978 20 C 5.638440 7.872012 2.467404 5.383559 6.859894 21 C 6.542094 8.786843 3.729547 4.825829 7.718149 22 C 7.256135 9.501168 4.874461 3.505118 8.324662 23 C 7.174993 9.385413 5.086530 2.591369 8.152663 24 C 6.358923 8.532201 4.254281 3.505622 7.340946 25 C 5.538171 7.736819 2.876144 4.827001 6.653678 26 C 4.022519 4.375442 4.426656 11.337051 4.657474 27 C 4.394828 4.490095 5.188089 11.514232 4.783095 28 C 5.475389 5.062822 6.534022 12.829519 5.626617 29 C 6.165449 5.513499 7.204902 13.912941 6.296384 30 C 5.906841 5.416536 6.681884 13.776342 6.201179 31 C 4.902544 4.865365 5.356508 12.553129 5.429389 32 H 2.098304 2.151008 6.362269 9.626255 1.081065 33 H 3.229541 2.145963 6.159873 12.258003 3.146822 34 H 3.250975 5.040534 1.919403 8.150761 4.394069 35 H 5.092230 6.131473 3.316624 10.936887 6.147822 36 H 6.944606 8.963060 3.345286 7.701482 8.241183 37 H 6.912854 9.107737 4.065516 5.629620 8.111901 38 H 8.083753 10.306829 5.830603 3.487353 9.119342 39 H 6.614296 8.679239 4.894433 3.488308 7.477576 40 H 5.132512 7.229321 2.532385 5.639945 6.226899 41 H 4.190487 4.564321 4.939418 10.715953 4.592709 42 H 7.110767 6.237345 8.277517 14.915181 7.119288 43 H 6.700319 6.081475 7.437698 14.683029 6.966185 44 H 3.266168 3.955052 4.073605 10.944316 4.121102 45 H 2.527597 4.182784 2.756330 9.188860 3.751510 46 H 5.641500 6.970092 3.005514 9.657304 6.672240 47 H 6.642027 7.926313 3.474365 10.554366 7.748535 48 H 6.090407 6.952483 4.187075 11.338857 6.994763 11 12 13 14 15 11 C 0.000000 12 C 2.526099 0.000000 13 C 3.391224 1.551713 0.000000 14 C 4.799099 2.544399 1.563217 0.000000 15 C 5.897965 3.918822 2.562576 1.535154 0.000000 16 C 5.462763 2.976877 2.526381 1.506943 2.481671 17 C 7.239352 4.809256 4.825236 3.916773 4.664969 18 C 6.686743 4.391053 4.274911 3.672836 4.350949 19 C 10.358935 8.947577 8.922161 8.919689 9.277955 20 C 7.392138 5.362237 5.284754 4.937131 5.489369 21 C 8.368866 6.395448 6.521811 6.142935 6.775331 22 C 9.241343 7.469296 7.585913 7.340151 7.892911 23 C 9.242821 7.657946 7.619934 7.538550 7.942934 24 C 8.368307 6.821632 6.596011 6.599893 6.886221 25 C 7.400600 5.630716 5.344943 5.240318 5.575348 26 C 3.313279 2.515620 1.525465 2.537335 2.997962 27 C 3.739397 3.584009 2.536380 3.621033 3.662623 28 C 4.396850 4.719116 3.806074 4.763638 4.651819 29 C 4.696358 5.076623 4.348427 5.118539 5.091739 30 C 4.358722 4.386328 3.844265 4.417079 4.634063 31 C 3.668605 3.103792 2.557282 3.122685 3.614824 32 H 3.131499 4.464128 5.221928 6.638121 7.639225 33 H 1.080373 2.860532 3.598426 4.874908 5.922690 34 H 4.402972 2.664275 1.930551 2.481559 3.076713 35 H 4.909629 2.738046 2.163825 1.091716 2.153294 36 H 8.162228 5.770404 5.884775 4.952557 5.661477 37 H 8.609291 6.547699 6.810510 6.305250 7.047565 38 H 10.073120 8.327235 8.544912 8.268956 8.869971 39 H 8.618396 7.278153 6.937954 7.076271 7.229318 40 H 6.860562 5.149742 4.633850 4.619315 4.804918 41 H 4.035653 3.830575 2.733472 3.865114 3.816590 42 H 5.526382 6.123581 5.431236 6.168404 6.054529 43 H 4.998984 5.062670 4.689752 5.088638 5.344813 44 H 2.719999 1.089652 2.184925 2.812925 4.225010 45 H 3.297553 1.089277 2.176728 2.737811 4.183533 46 H 6.080240 4.222728 2.784152 2.169375 1.091283 47 H 6.848262 4.710698 3.511989 2.171192 1.091841 48 H 5.884095 4.244464 2.834378 2.176357 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737584 6.605413 5.699632 0.000000 20 C 3.598328 2.533136 1.473560 4.226146 0.000000 21 C 4.717555 3.027117 2.500925 3.716496 1.399123 22 C 5.973051 4.402183 3.771720 2.451984 2.418995 23 C 6.320140 5.196308 4.265683 1.433957 2.792190 24 C 5.542436 4.933608 3.763201 2.452099 2.418957 25 C 4.161075 3.753900 2.487164 3.717336 1.398343 26 C 3.869693 6.254447 5.761817 10.288132 6.767203 27 C 4.877258 7.243172 6.561533 10.529904 7.377558 28 C 6.126795 8.530549 7.910201 11.865497 8.754870 29 C 6.576018 8.989357 8.553840 12.909676 9.549051 30 C 5.870182 8.219189 7.962884 12.722578 9.093000 31 C 4.531505 6.861757 6.611903 11.479017 7.764497 32 H 6.786256 7.985549 7.083717 8.881548 7.164929 33 H 5.739797 7.647147 7.230583 11.274446 8.085695 34 H 2.440170 4.189448 3.174845 7.094354 3.780338 35 H 2.120359 4.267174 4.332011 9.797895 5.703130 36 H 3.489465 1.079296 2.205163 6.597053 2.932794 37 H 4.820203 2.742014 2.723897 4.581598 2.158322 38 H 6.858763 5.066106 4.644114 2.673000 3.401446 39 H 6.184526 5.870671 4.631904 2.673275 3.401508 40 H 3.784647 4.022180 2.686878 4.590106 2.148097 41 H 4.899682 7.145382 6.290305 9.774536 6.919983 42 H 7.639168 10.054622 9.629359 13.927614 10.618839 43 H 6.510988 8.775614 8.659560 13.611221 9.864644 44 H 3.387408 5.160552 5.010301 9.858608 6.122785 45 H 2.569734 3.956316 3.547309 8.105674 4.479193 46 H 2.769327 4.791354 4.198128 8.597394 5.102147 47 H 2.685109 4.464692 4.392208 9.448108 5.588206 48 H 3.436938 5.698723 5.407184 10.257764 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398257 0.000000 24 C 2.784333 2.422007 1.397439 0.000000 25 C 2.410234 2.784540 2.405859 1.384465 0.000000 26 C 8.031697 9.070657 9.025596 7.924981 6.718378 27 C 8.702119 9.608984 9.365612 8.151548 7.069261 28 C 10.082221 10.990387 10.724497 9.489471 8.430253 29 C 10.838923 11.846043 11.706382 10.526729 9.386979 30 C 10.316552 11.422586 11.444982 10.360271 9.132828 31 C 8.963060 10.091877 10.173768 9.140327 7.882231 32 H 7.933250 8.371823 8.094837 7.336754 6.840967 33 H 9.088314 10.046538 10.107295 9.217194 8.168657 34 H 5.104779 5.995522 5.839042 4.726568 3.538814 35 H 6.797037 8.065436 8.393812 7.543023 6.170832 36 H 2.929243 4.246305 5.260329 5.271305 4.275248 37 H 1.083871 2.131756 3.383442 3.867998 3.397015 38 H 2.144845 1.083638 2.155168 3.403568 3.868155 39 H 3.868092 3.403719 2.154358 1.083766 2.145880 40 H 3.390887 3.867342 3.388172 2.140563 1.082823 41 H 8.263454 9.056073 8.681094 7.414119 6.432732 42 H 11.915630 12.912007 12.743956 11.543870 10.425579 43 H 11.040904 12.199020 12.304979 11.266938 10.007003 44 H 7.076666 8.228860 8.539789 7.771830 6.543361 45 H 5.409917 6.503036 6.797843 6.086157 4.904894 46 H 6.455257 7.444990 7.325339 6.172337 4.940657 47 H 6.782636 7.941562 8.097389 7.135852 5.821772 48 H 7.837329 8.942423 8.944951 7.838042 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392556 0.000000 28 C 2.402416 1.383631 0.000000 29 C 2.823042 2.427180 1.382903 0.000000 30 C 2.441798 2.784336 2.377371 1.389074 0.000000 31 C 1.392729 2.374705 2.713557 2.389455 1.382166 32 H 5.625818 5.612842 6.429496 7.189257 7.200343 33 H 3.166076 3.689866 4.094533 4.083633 3.606132 34 H 3.200409 3.617329 4.999661 5.880576 5.636090 35 H 2.762730 4.037454 4.989206 5.046327 4.094287 36 H 7.309004 8.318834 9.600988 10.029794 9.215812 37 H 8.331460 9.142367 10.508246 11.151039 10.504509 38 H 10.045950 10.630032 12.013188 12.838815 12.368874 39 H 8.148904 8.191506 9.476879 10.606700 10.581630 40 H 5.904795 6.139029 7.477955 8.484363 8.322651 41 H 2.145774 1.081264 2.143851 3.400156 3.865472 42 H 3.905895 3.401566 2.144092 1.083108 2.163071 43 H 3.407301 3.867050 3.375412 2.163418 1.083321 44 H 2.740092 3.988220 4.920635 4.975785 4.040445 45 H 3.461015 4.488529 5.708026 6.129243 5.423532 46 H 3.319622 3.649027 4.727743 5.433445 5.217254 47 H 4.007840 4.724257 5.633815 5.956965 5.404931 48 H 2.671953 3.194781 3.927332 4.236442 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466175 0.000000 33 H 3.108879 4.161425 0.000000 34 H 4.434560 5.024666 4.982111 0.000000 35 H 2.827985 7.126652 4.779796 3.483584 0.000000 36 H 7.861044 8.796559 8.574244 5.230113 5.211530 37 H 9.129095 8.394393 9.261621 5.632560 6.806448 38 H 11.022733 9.124562 10.880993 7.017727 8.931509 39 H 9.437508 7.383203 9.493996 5.012665 8.081794 40 H 7.130633 6.480282 7.591211 2.756560 5.632975 41 H 3.363419 5.278886 4.253297 3.182818 4.521329 42 H 3.383810 7.967521 4.847977 6.933361 6.052495 43 H 2.132504 7.986087 4.103025 6.554082 4.562793 44 H 2.800226 5.158832 2.677543 3.644833 2.561073 45 H 4.099041 4.602624 3.783838 2.559396 3.028853 46 H 4.242147 7.415414 6.259530 2.653517 3.060121 47 H 4.428742 8.596359 6.840307 3.881578 2.514100 48 H 3.069370 7.887905 5.750540 3.754547 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708578 2.455943 0.000000 39 H 6.282711 4.951730 4.298254 0.000000 40 H 4.744397 4.292330 4.950966 2.470186 0.000000 41 H 8.221331 8.814972 10.099483 7.351451 5.456537 42 H 11.091059 12.233292 13.909971 11.582827 9.502703 43 H 9.723385 11.145053 13.113440 11.541121 9.239197 44 H 6.056214 7.087245 9.032681 8.286709 6.107752 45 H 4.864786 5.513197 7.318858 6.656003 4.598755 46 H 5.798894 6.885418 8.468942 6.399622 4.061926 47 H 5.351642 6.963005 8.869652 7.555563 5.164564 48 H 6.691878 8.110842 9.929630 8.105695 5.719924 41 42 43 44 45 41 H 0.000000 42 H 4.282637 0.000000 43 H 4.948292 2.524182 0.000000 44 H 4.478992 5.974900 4.514131 0.000000 45 H 4.571350 7.187007 6.069631 1.770107 0.000000 46 H 3.490837 6.387144 6.050604 4.763281 4.411683 47 H 4.893545 6.870055 5.983106 4.908921 4.829184 48 H 3.558011 5.131486 4.544756 4.417735 4.745077 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772498 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298958 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4477281553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000029 -0.000027 0.000024 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3118 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000191 0.000001057 0.000000336 2 9 0.000001363 0.000000789 0.000000606 3 9 0.000000471 0.000000172 -0.000000690 4 8 0.000000424 -0.000001221 0.000000919 5 7 0.000000706 0.000002703 -0.000000640 6 7 0.000001279 -0.000000392 0.000001156 7 7 0.000000935 0.000000432 0.000000352 8 7 -0.000001110 0.000000701 0.000000317 9 7 -0.000000988 -0.000001750 -0.000001673 10 6 0.000000524 -0.000002664 0.000000327 11 6 0.000001114 -0.000001496 0.000000880 12 6 -0.000000305 -0.000002923 0.000000052 13 6 -0.000000465 0.000002902 -0.000001243 14 6 -0.000000239 0.000000082 0.000000989 15 6 0.000000063 0.000001841 0.000000566 16 6 0.000000799 -0.000000726 -0.000000663 17 6 -0.000000819 0.000000257 -0.000000347 18 6 0.000000372 -0.000000256 -0.000000453 19 6 0.000000479 -0.000002432 -0.000000009 20 6 0.000000004 -0.000000508 0.000000313 21 6 -0.000000230 -0.000000691 -0.000001220 22 6 0.000001011 -0.000001517 -0.000000885 23 6 -0.000001338 -0.000000843 -0.000000853 24 6 -0.000000626 -0.000001168 -0.000000399 25 6 -0.000000486 -0.000000688 -0.000000496 26 6 -0.000001133 0.000000520 0.000000700 27 6 0.000000787 0.000000308 -0.000000768 28 6 -0.000001422 0.000000597 0.000001886 29 6 0.000000090 0.000001206 -0.000000463 30 6 0.000000748 0.000000985 0.000000282 31 6 -0.000000767 0.000001033 0.000001831 32 1 0.000001119 -0.000000745 0.000000033 33 1 0.000000855 0.000000376 0.000000662 34 1 -0.000000108 -0.000000185 -0.000000400 35 1 -0.000000292 0.000001396 0.000000020 36 1 0.000000210 0.000000383 0.000000196 37 1 0.000000026 -0.000000445 -0.000000145 38 1 0.000000055 -0.000001220 -0.000000471 39 1 -0.000000755 -0.000001423 -0.000000845 40 1 -0.000000735 -0.000000581 -0.000000624 41 1 -0.000000336 0.000000208 -0.000000526 42 1 -0.000000258 0.000001129 0.000000539 43 1 0.000000262 0.000001409 0.000000695 44 1 0.000000469 0.000000961 0.000000013 45 1 0.000000829 0.000000156 0.000000621 46 1 -0.000001008 0.000000397 -0.000000405 47 1 -0.000001102 0.000000813 -0.000000055 48 1 -0.000000658 0.000001061 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002923 RMS 0.000000938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001419 RMS 0.000000347 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 17 18 19 DE= 6.55D-11 DEPred=-6.82D-11 R=-9.61D-01 Trust test=-9.61D-01 RLast= 2.03D-04 DXMaxT set to 5.09D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00299 0.00380 0.00427 0.00816 Eigenvalues --- 0.00880 0.00995 0.01366 0.01547 0.01640 Eigenvalues --- 0.01821 0.01891 0.02021 0.02122 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02218 0.02223 Eigenvalues --- 0.02237 0.02243 0.02245 0.02263 0.02267 Eigenvalues --- 0.02275 0.02293 0.02298 0.02320 0.02387 Eigenvalues --- 0.02455 0.02514 0.02636 0.03202 0.04398 Eigenvalues --- 0.04650 0.04988 0.05177 0.05399 0.05495 Eigenvalues --- 0.05599 0.05982 0.06448 0.06748 0.07052 Eigenvalues --- 0.07425 0.08298 0.08575 0.09551 0.12711 Eigenvalues --- 0.14609 0.15674 0.15773 0.15966 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16045 0.16059 0.16142 0.17020 0.17294 Eigenvalues --- 0.18900 0.19359 0.20820 0.22029 0.22205 Eigenvalues --- 0.22363 0.22964 0.23202 0.23406 0.23684 Eigenvalues --- 0.24113 0.24159 0.24580 0.24805 0.24977 Eigenvalues --- 0.24997 0.25197 0.25612 0.25843 0.26233 Eigenvalues --- 0.27377 0.29074 0.29603 0.30151 0.31103 Eigenvalues --- 0.31352 0.32908 0.34010 0.34555 0.34614 Eigenvalues --- 0.34708 0.34912 0.35019 0.35094 0.35488 Eigenvalues --- 0.35535 0.35572 0.35584 0.35608 0.35638 Eigenvalues --- 0.35824 0.35912 0.36001 0.36189 0.36310 Eigenvalues --- 0.38581 0.40403 0.40646 0.42348 0.42752 Eigenvalues --- 0.43250 0.43526 0.45388 0.46089 0.46825 Eigenvalues --- 0.47036 0.47183 0.47288 0.47516 0.47912 Eigenvalues --- 0.48240 0.48638 0.49932 0.50733 0.52122 Eigenvalues --- 0.52609 0.53176 0.54047 0.55692 0.59956 Eigenvalues --- 0.64463 0.66765 1.30250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.08724185D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88421995D-03 Quartic linear search produced a step of -0.70299. Iteration 1 RMS(Cart)= 0.00005940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56423 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00001 2.65937 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53893 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73860 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48979 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00001 2.93231 R19 2.05914 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00001 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06304 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61191 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56251 0.00000 -0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11332 -0.00000 -0.00000 -0.00001 -0.00001 2.11331 A5 2.25983 0.00000 0.00000 0.00001 0.00001 2.25984 A6 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 -0.00000 -0.00001 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85725 -0.00000 -0.00000 -0.00001 -0.00001 1.85724 A18 1.92684 -0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91596 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 -0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91410 A26 1.92795 0.00000 0.00000 -0.00000 0.00000 1.92795 A27 1.94770 0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 -0.00000 -0.00000 1.93270 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 -0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92387 0.00000 0.00000 0.00000 0.00001 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 -0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 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0.00000 2.09320 A58 2.09435 0.00000 -0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 -0.00000 -0.00000 0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 -0.00000 0.00000 2.08959 A61 2.09416 -0.00000 -0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 -0.00000 -0.00000 -0.00000 2.08386 A65 2.09194 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10603 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 -0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09067 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 -0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 -0.00000 -0.00000 -0.00000 2.07463 A74 2.14056 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 A76 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.411254D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.926474 6.673808 2 9 0 -1.988871 10.819383 2.821653 3 9 0 2.368157 9.375496 -0.054384 4 8 0 1.084418 8.418305 4.470448 5 7 0 1.125755 11.197771 5.089121 6 7 0 2.143673 10.918728 5.934846 7 7 0 2.701466 12.623891 4.566412 8 7 0 -0.492433 7.381499 6.490004 9 7 0 3.769471 4.254631 11.989849 10 6 0 3.060329 11.797182 5.582762 11 6 0 1.479482 12.213677 4.284193 12 6 0 -0.101807 10.427983 5.116076 13 6 0 -0.055058 9.191360 4.179923 14 6 0 -1.351268 8.339409 4.374018 15 6 0 -1.369209 7.118129 3.444048 16 6 0 -1.478478 7.879649 5.803463 17 6 0 -2.193891 7.228607 8.034237 18 6 0 -0.874590 7.012643 7.765505 19 6 0 2.985458 4.722389 11.278423 20 6 0 0.120971 6.429663 8.682223 21 6 0 -0.114460 6.371232 10.060156 22 6 0 0.818253 5.809916 10.914093 23 6 0 2.013895 5.301694 10.397114 24 6 0 2.264368 5.361649 9.023613 25 6 0 1.322395 5.922144 8.177873 26 6 0 0.070064 9.649272 2.730201 27 6 0 1.179238 9.294634 1.966537 28 6 0 1.283832 9.733955 0.658681 29 6 0 0.321187 10.524499 0.058032 30 6 0 -0.790618 10.885529 0.808413 31 6 0 -0.892543 10.445713 2.114766 32 1 0 4.019102 11.848627 6.079563 33 1 0 0.823943 12.619114 3.527163 34 1 0 0.912123 7.972889 5.323134 35 1 0 -2.207688 8.975034 4.140841 36 1 0 -2.744156 7.002805 8.934848 37 1 0 -1.027525 6.782008 10.475309 38 1 0 0.628933 5.770734 11.980346 39 1 0 3.191592 4.967404 8.624394 40 1 0 1.511100 5.963242 7.112411 41 1 0 1.954126 8.677067 2.399307 42 1 0 0.441627 10.846925 -0.968933 43 1 0 -1.578976 11.502545 0.394449 44 1 0 -0.929838 11.080993 4.841691 45 1 0 -0.239802 10.104739 6.147092 46 1 0 -0.487224 6.499173 3.616950 47 1 0 -2.260318 6.514477 3.627479 48 1 0 -1.377447 7.428124 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917991 0.000000 3 F 8.714980 5.416649 0.000000 4 O 4.647676 4.234242 4.799822 0.000000 5 N 5.482188 3.871108 5.596418 2.847788 0.000000 6 N 5.977658 5.174916 6.188928 3.085222 1.352506 7 N 7.665801 5.319745 5.658173 4.506773 2.188586 8 N 2.551354 5.245491 7.415390 2.764061 4.375492 9 N 9.341985 12.661371 13.162465 9.004838 10.139846 10 C 7.255040 5.837314 6.174227 4.069187 2.084600 11 C 6.630277 4.014044 5.260063 3.820421 1.343539 12 C 4.117917 2.996428 5.825985 2.421316 1.449210 13 C 4.045204 2.869667 4.882134 1.407276 2.499329 14 C 2.847136 2.994436 5.875231 2.438871 3.849318 15 C 3.697750 3.804029 5.594875 2.960446 5.057132 16 C 1.734535 4.218261 7.165788 2.938625 4.278112 17 C 1.718370 6.332988 9.531379 4.986310 5.953823 18 C 2.540023 6.338341 8.789149 4.083014 5.355344 19 C 8.187360 11.551374 12.266416 7.976357 9.148580 20 C 3.984787 7.620194 9.489787 4.756257 6.054323 21 C 4.699644 8.700309 10.839414 6.072286 7.038806 22 C 6.072254 9.922817 11.637141 6.956659 7.940645 23 C 6.758155 10.190909 11.222974 6.760367 7.982938 24 C 6.291547 9.291997 9.926317 5.609523 7.130006 25 C 4.977345 7.977251 8.988287 4.475763 6.116478 26 C 5.273659 2.369966 3.620787 2.360647 3.012778 27 C 6.427586 3.618424 2.346101 2.654527 3.657228 28 C 7.590319 4.070281 1.346371 4.037358 4.668677 29 C 7.836047 3.613990 2.350091 4.948533 5.139307 30 C 6.924162 2.343784 3.605895 4.797234 4.700472 31 C 5.610797 1.356928 4.059894 3.683476 3.672316 32 H 8.043475 6.911516 6.816693 4.792570 3.126667 33 H 6.810133 3.413018 5.072784 4.313286 2.133313 34 H 4.118306 4.772390 5.745001 0.977321 3.240412 35 H 2.847624 2.278105 6.220823 3.355079 4.117236 36 H 2.453610 7.246232 10.609981 6.049173 6.882119 37 H 4.423350 8.706494 11.363594 6.572377 7.290171 38 H 6.768853 10.780696 12.682820 7.975943 8.785701 39 H 7.115208 9.734200 9.768853 5.796910 7.455421 40 H 4.919322 7.364952 7.983794 3.631717 5.625165 41 H 6.569762 4.507229 2.584535 2.261188 3.778260 42 H 8.867647 4.502956 2.590950 5.991513 6.106647 43 H 7.360450 2.554612 4.506179 5.763677 5.426638 44 H 4.183670 2.295767 6.144676 3.359309 2.073721 45 H 3.538452 3.824723 6.766945 2.721903 2.044203 46 H 4.193581 4.642376 5.468557 2.623278 5.181294 47 H 3.433524 4.388082 6.569956 3.939850 5.961135 48 H 4.592891 3.471905 4.882117 3.367055 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446262 6.433029 0.000000 9 N 9.149671 11.237997 7.628200 0.000000 10 C 1.317537 1.358380 5.739640 9.921882 0.000000 11 C 2.200613 1.319532 5.666039 11.312277 2.087780 12 C 2.439959 3.603121 3.364718 10.017277 3.477300 13 C 3.301208 4.419283 2.967046 9.999664 4.296965 14 C 4.615591 5.900716 2.476405 10.045311 5.734061 15 C 5.743602 6.938552 3.180558 10.374796 6.788847 16 C 4.730036 6.442829 1.300683 8.885557 5.999712 17 C 6.069506 8.068420 2.302822 7.749393 7.381629 18 C 5.264858 7.382985 1.381667 6.857042 6.568088 19 C 8.225390 10.371377 6.488108 1.157412 9.082888 20 C 5.638361 7.871932 2.467404 5.383559 6.859792 21 C 6.541947 8.786717 3.729542 4.825831 7.717984 22 C 7.256005 9.501042 4.874458 3.505118 8.324504 23 C 7.174939 9.385329 5.086529 2.591370 8.152569 24 C 6.358945 8.532165 4.254283 3.505622 7.340919 25 C 5.538188 7.736789 2.876147 4.827002 6.653653 26 C 4.022576 4.375420 4.426660 11.337057 4.657500 27 C 4.394916 4.490042 5.188094 11.514241 4.783130 28 C 5.475484 5.062784 6.534025 12.829527 5.626671 29 C 6.165534 5.513498 7.204907 13.912950 6.296448 30 C 5.906901 5.416558 6.681887 13.776347 6.201235 31 C 4.902588 4.865381 5.356510 12.553133 5.429426 32 H 2.098306 2.151006 6.362204 9.626140 1.081066 33 H 3.229542 2.145963 6.159861 12.257969 3.146822 34 H 3.250981 5.040456 1.919402 8.150765 4.394021 35 H 5.092224 6.131481 3.316627 10.936890 6.147818 36 H 6.944447 8.962959 3.345285 7.701483 8.241031 37 H 6.912652 9.107581 4.065510 5.629622 8.111692 38 H 8.083585 10.306676 5.830599 3.487354 9.119147 39 H 6.614383 8.679241 4.894437 3.488306 7.477608 40 H 5.132607 7.229338 2.532388 5.639946 6.226941 41 H 4.190585 4.564239 4.939427 10.715966 4.592733 42 H 7.110856 6.237349 8.277522 14.915191 7.119361 43 H 6.700370 6.081519 7.437700 14.683033 6.966244 44 H 3.266158 3.955082 4.073636 10.944355 4.121110 45 H 2.527565 4.182790 2.756346 9.188898 3.751493 46 H 5.641518 6.970035 3.005489 9.657271 6.672215 47 H 6.642026 7.926275 3.474362 10.554359 7.748509 48 H 6.090420 6.952435 4.187059 11.338828 6.994744 11 12 13 14 15 11 C 0.000000 12 C 2.526106 0.000000 13 C 3.391178 1.551710 0.000000 14 C 4.799080 2.544394 1.563219 0.000000 15 C 5.897923 3.918815 2.562575 1.535152 0.000000 16 C 5.462738 2.976865 2.526379 1.506941 2.481671 17 C 7.239297 4.809208 4.825219 3.916770 4.664991 18 C 6.686699 4.391038 4.274908 3.672834 4.350950 19 C 10.358890 8.947599 8.922171 8.919688 9.277938 20 C 7.392093 5.362238 5.284757 4.937129 5.489363 21 C 8.368785 6.395413 6.521793 6.142928 6.775332 22 C 9.241264 7.469274 7.585900 7.340146 7.892908 23 C 9.242776 7.657963 7.619943 7.538548 7.942918 24 C 8.368299 6.821684 6.596041 6.599895 6.886193 25 C 7.400595 5.630767 5.344975 5.240320 5.575322 26 C 3.313234 2.515617 1.525462 2.537334 2.997961 27 C 3.739316 3.584013 2.536381 3.621033 3.662621 28 C 4.396776 4.719114 3.806072 4.763637 4.651820 29 C 4.696318 5.076617 4.348425 5.118541 5.091748 30 C 4.358713 4.386316 3.844260 4.417080 4.634074 31 C 3.668599 3.103778 2.557275 3.122686 3.614832 32 H 3.131499 4.464127 5.221923 6.638100 7.639204 33 H 1.080373 2.860545 3.598366 4.874893 5.922640 34 H 4.402906 2.664285 1.930556 2.481552 3.076696 35 H 4.909642 2.738042 2.163825 1.091717 2.153292 36 H 8.162163 5.770344 5.884754 4.952556 5.661507 37 H 8.609183 6.547631 6.810474 6.305240 7.047578 38 H 10.073019 8.327193 8.544888 8.268948 8.869973 39 H 8.618418 7.278234 6.938001 7.076276 7.229281 40 H 6.860595 5.149829 4.633906 4.619320 4.804876 41 H 4.035553 3.830587 2.733480 3.865117 3.816585 42 H 5.526344 6.123574 5.431234 6.168406 6.054539 43 H 4.998998 5.062654 4.689746 5.088640 5.344825 44 H 2.720037 1.089653 2.184923 2.812935 4.225014 45 H 3.297568 1.089277 2.176728 2.737798 4.183521 46 H 6.080189 4.222732 2.784165 2.169376 1.091283 47 H 6.848231 4.710692 3.511989 2.171191 1.091842 48 H 5.884046 4.244452 2.834367 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431465 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605416 5.699634 0.000000 20 C 3.598327 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399121 22 C 5.973049 4.402189 3.771721 2.451984 2.418994 23 C 6.320138 5.196310 4.265684 1.433958 2.792190 24 C 5.542436 4.933606 3.763200 2.452099 2.418956 25 C 4.161075 3.753897 2.487164 3.717337 1.398343 26 C 3.869688 6.254431 5.761812 10.288139 6.767203 27 C 4.877257 7.243165 6.561534 10.529913 7.377562 28 C 6.126792 8.530541 7.910200 11.865506 8.754873 29 C 6.576016 8.989347 8.553838 12.909685 9.549054 30 C 5.870178 8.219172 7.962878 12.722584 9.092999 31 C 4.531499 6.861735 6.611894 11.479022 7.764493 32 H 6.786192 7.985400 7.083598 8.881431 7.164805 33 H 5.739792 7.647131 7.230566 11.274416 8.085674 34 H 2.440161 4.189434 3.174837 7.094359 3.780336 35 H 2.120360 4.267168 4.332010 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597053 2.932792 37 H 4.820200 2.742024 2.723898 4.581599 2.158321 38 H 6.858760 5.066113 4.644115 2.673000 3.401445 39 H 6.184527 5.870668 4.631903 2.673274 3.401507 40 H 3.784645 4.022172 2.686874 4.590109 2.148095 41 H 4.899685 7.145384 6.290312 9.774550 6.919993 42 H 7.639166 10.054612 9.629358 13.927625 10.618843 43 H 6.510983 8.775592 8.659552 13.611225 9.864641 44 H 3.387420 5.160529 5.010311 9.858646 6.122806 45 H 2.569713 3.956250 3.547291 8.105711 4.479200 46 H 2.769321 4.791368 4.198121 8.597363 5.102130 47 H 2.685121 4.464740 4.392228 9.448104 5.588217 48 H 3.436938 5.698744 5.407183 10.257739 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031677 9.070642 9.025600 7.925006 6.718404 27 C 8.702103 9.608972 9.365620 8.151577 7.069291 28 C 10.082204 10.990374 10.724504 9.489499 8.430281 29 C 10.838906 11.846030 11.706389 10.526757 9.387007 30 C 10.316531 11.422569 11.444985 10.360294 9.132851 31 C 8.963036 10.091858 10.173770 9.140348 7.882252 32 H 7.933051 8.371628 8.094716 7.336716 6.840931 33 H 9.088269 10.046490 10.107267 9.217190 8.168658 34 H 5.104757 5.995505 5.839045 4.726593 3.538843 35 H 6.797034 8.065435 8.393815 7.543030 6.170839 36 H 2.929249 4.246311 5.260328 5.271298 4.275240 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263445 9.056067 8.681107 7.414154 6.432768 42 H 11.915613 12.911995 12.743964 11.543899 10.425607 43 H 11.040881 12.199002 12.304982 11.266959 10.007024 44 H 7.076656 8.228861 8.539823 7.771893 6.543424 45 H 5.409884 6.503022 6.797873 6.086226 4.904960 46 H 6.455248 7.444975 7.325311 6.172295 4.940618 47 H 6.782665 7.941583 8.097387 7.135829 5.821750 48 H 7.837326 8.942413 8.944928 7.838009 6.554864 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389457 1.382167 32 H 5.625859 5.612904 6.429581 7.189348 7.200416 33 H 3.165982 3.689709 4.094366 4.083509 3.606068 34 H 3.200411 3.617334 4.999664 5.880580 5.636090 35 H 2.762727 4.037451 4.989199 5.046324 4.094284 36 H 7.308985 8.318825 9.600979 10.029781 9.215791 37 H 8.331423 9.142335 10.508213 11.151005 10.504470 38 H 10.045923 10.630008 12.013163 12.838790 12.368845 39 H 8.148947 8.191553 9.476926 10.606746 10.581671 40 H 5.904843 6.139082 7.478005 8.484410 8.322693 41 H 2.145778 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740077 3.988206 4.920612 4.975756 4.040411 45 H 3.461013 4.488539 5.708029 6.129238 5.423516 46 H 3.319641 3.649049 4.727769 5.433476 5.217283 47 H 4.007834 4.724251 5.633808 5.956962 5.404929 48 H 2.671942 3.194760 3.927318 4.236444 3.850221 31 32 33 34 35 31 C 0.000000 32 H 6.466223 0.000000 33 H 3.108836 4.161423 0.000000 34 H 4.434559 5.024624 4.982038 0.000000 35 H 2.827982 7.126646 4.779823 3.483581 0.000000 36 H 7.861018 8.796380 8.574224 5.230097 5.211524 37 H 9.129054 8.394144 9.261559 5.632525 6.806440 38 H 11.022703 9.124322 10.880930 7.017702 8.931505 39 H 9.437546 7.383235 9.494008 5.012707 8.081804 40 H 7.130674 6.480324 7.591234 2.756622 5.632984 41 H 3.363420 5.278940 4.253130 3.182829 4.521329 42 H 3.383811 7.967624 4.847855 6.933365 6.052490 43 H 2.132504 7.986161 4.103004 6.554082 4.562789 44 H 2.800195 5.158836 2.677601 3.644849 2.561085 45 H 4.099023 4.602604 3.783869 2.559419 3.028836 46 H 4.242171 7.415395 6.259465 2.653502 3.060122 47 H 4.428739 8.596336 6.840273 3.881571 2.514091 48 H 3.069379 7.887895 5.750472 3.754519 2.473941 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470189 0.000000 41 H 8.221332 8.814947 10.099466 7.351505 5.456599 42 H 11.091047 12.233259 13.909946 11.582874 9.502750 43 H 9.723359 11.145013 13.113410 11.541160 9.239235 44 H 6.056179 7.087204 9.032663 8.286796 6.107841 45 H 4.864706 5.513122 7.318822 6.656102 4.598858 46 H 5.798916 6.885421 8.468933 6.399570 4.061868 47 H 5.351703 6.963054 8.869684 7.555522 5.164514 48 H 6.691908 8.110850 9.929626 8.105652 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478990 5.974868 4.514095 0.000000 45 H 4.571374 7.187002 6.069609 1.770111 0.000000 46 H 3.490854 6.387176 6.050633 4.763294 4.411682 47 H 4.893540 6.870052 5.983104 4.908927 4.829173 48 H 3.557982 5.131490 4.544775 4.417732 4.745062 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298974 0.0724519 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4509075399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000030 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000001 0.000023 -0.000021 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2984 945. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 5 cycles NFock= 5 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 0.000000112 0.000000476 0.000000166 2 9 0.000000079 0.000001175 0.000000709 3 9 -0.000000662 0.000000480 0.000000121 4 8 -0.000000365 0.000000263 -0.000000544 5 7 0.000001350 -0.000001379 0.000000727 6 7 0.000000470 -0.000000987 -0.000000408 7 7 0.000000972 -0.000000659 0.000000624 8 7 0.000000038 -0.000000098 -0.000000002 9 7 -0.000000384 -0.000002234 -0.000001056 10 6 0.000000890 -0.000000144 0.000000225 11 6 0.000000796 0.000000533 0.000000544 12 6 0.000000517 0.000001291 0.000000709 13 6 0.000000428 -0.000000547 0.000000619 14 6 0.000000028 0.000000937 -0.000000032 15 6 -0.000000855 0.000000601 -0.000000159 16 6 -0.000000730 0.000000710 0.000000170 17 6 0.000000128 0.000000261 0.000000289 18 6 -0.000000372 -0.000000035 -0.000000108 19 6 -0.000000675 -0.000001546 -0.000001146 20 6 -0.000000198 -0.000000491 -0.000000571 21 6 -0.000000044 -0.000000755 0.000000012 22 6 -0.000000478 -0.000000941 -0.000000489 23 6 -0.000000036 -0.000001523 -0.000000872 24 6 -0.000000472 -0.000001209 -0.000000719 25 6 -0.000000428 -0.000000699 -0.000000606 26 6 0.000000359 0.000000648 0.000000137 27 6 -0.000000395 0.000000369 0.000000271 28 6 0.000000193 0.000000545 -0.000000502 29 6 -0.000000034 0.000000895 0.000000542 30 6 -0.000000057 0.000001164 0.000000757 31 6 0.000000344 0.000000960 -0.000000061 32 1 0.000000972 -0.000001252 0.000000209 33 1 0.000000977 0.000000058 0.000000582 34 1 -0.000000300 -0.000000079 -0.000000075 35 1 0.000000052 0.000000978 0.000000392 36 1 -0.000000120 0.000000269 0.000000033 37 1 0.000000099 -0.000000517 -0.000000154 38 1 -0.000000059 -0.000001246 -0.000000513 39 1 -0.000000629 -0.000001356 -0.000000990 40 1 -0.000000486 -0.000000686 -0.000000550 41 1 -0.000000303 0.000000064 -0.000000072 42 1 -0.000000033 0.000001097 0.000000370 43 1 0.000000299 0.000001438 0.000000740 44 1 0.000000697 0.000000276 0.000000664 45 1 0.000000402 0.000000133 0.000000310 46 1 -0.000000708 0.000000612 -0.000000229 47 1 -0.000000706 0.000001117 -0.000000043 48 1 -0.000000679 0.000001037 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000124 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 19 20 DE= -4.41D-11 DEPred=-1.41D-10 R= 3.13D-01 Trust test= 3.13D-01 RLast= 2.99D-04 DXMaxT set to 5.09D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00295 0.00347 0.00395 0.00814 Eigenvalues --- 0.00900 0.00978 0.01392 0.01496 0.01636 Eigenvalues --- 0.01818 0.01891 0.02009 0.02121 0.02124 Eigenvalues --- 0.02176 0.02187 0.02213 0.02220 0.02225 Eigenvalues --- 0.02237 0.02240 0.02246 0.02262 0.02266 Eigenvalues --- 0.02274 0.02295 0.02298 0.02326 0.02383 Eigenvalues --- 0.02444 0.02513 0.02561 0.03214 0.04378 Eigenvalues --- 0.04628 0.04952 0.05177 0.05403 0.05520 Eigenvalues --- 0.05605 0.05969 0.06736 0.06762 0.07107 Eigenvalues --- 0.07378 0.08368 0.08559 0.09544 0.12770 Eigenvalues --- 0.15212 0.15722 0.15773 0.15967 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16047 0.16058 0.16150 0.17112 0.17367 Eigenvalues --- 0.18752 0.19365 0.20554 0.22030 0.22260 Eigenvalues --- 0.22324 0.22988 0.23267 0.23385 0.23681 Eigenvalues --- 0.24100 0.24153 0.24602 0.24843 0.24988 Eigenvalues --- 0.25000 0.25181 0.25595 0.25844 0.26391 Eigenvalues --- 0.27413 0.29071 0.29547 0.30195 0.31070 Eigenvalues --- 0.31759 0.32893 0.33996 0.34553 0.34657 Eigenvalues --- 0.34704 0.34913 0.35020 0.35244 0.35484 Eigenvalues --- 0.35538 0.35565 0.35580 0.35599 0.35627 Eigenvalues --- 0.35831 0.35915 0.36062 0.36210 0.36330 Eigenvalues --- 0.38541 0.40481 0.40612 0.42320 0.42778 Eigenvalues --- 0.43270 0.43626 0.45883 0.46096 0.46862 Eigenvalues --- 0.47000 0.47028 0.47287 0.47421 0.48040 Eigenvalues --- 0.48405 0.48728 0.49434 0.50928 0.52062 Eigenvalues --- 0.52628 0.53184 0.54035 0.55759 0.60042 Eigenvalues --- 0.64744 0.66694 1.30681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.19732519D-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: 0.39440 0.60560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 0.00000 -0.00000 2.06328 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 0.00000 2.64232 R38 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 0.00000 -0.00000 2.61331 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 2.61192 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.109559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978124 7.926454 6.673801 2 9 0 -1.988852 10.819396 2.821667 3 9 0 2.368151 9.375476 -0.054392 4 8 0 1.084419 8.418277 4.470438 5 7 0 1.125778 11.197761 5.089105 6 7 0 2.143738 10.918695 5.934771 7 7 0 2.701432 12.623949 4.566411 8 7 0 -0.492434 7.381499 6.490007 9 7 0 3.769462 4.254646 11.989870 10 6 0 3.060358 11.797193 5.582700 11 6 0 1.479448 12.213722 4.284219 12 6 0 -0.101779 10.427968 5.116083 13 6 0 -0.055049 9.191347 4.179924 14 6 0 -1.351268 8.339412 4.374021 15 6 0 -1.369229 7.118137 3.444044 16 6 0 -1.478480 7.879646 5.803464 17 6 0 -2.193898 7.228587 8.034231 18 6 0 -0.874595 7.012634 7.765505 19 6 0 2.985450 4.722401 11.278440 20 6 0 0.120966 6.429659 8.682226 21 6 0 -0.114482 6.371205 10.060156 22 6 0 0.818231 5.809893 10.914098 23 6 0 2.013889 5.301701 10.397126 24 6 0 2.264379 5.361679 9.023630 25 6 0 1.322406 5.922168 8.177885 26 6 0 0.070073 9.649266 2.730203 27 6 0 1.179240 9.294621 1.966534 28 6 0 1.283832 9.733943 0.658678 29 6 0 0.321192 10.524496 0.058036 30 6 0 -0.790607 10.885535 0.808421 31 6 0 -0.892531 10.445716 2.114774 32 1 0 4.019149 11.848630 6.079465 33 1 0 0.823867 12.619185 3.527238 34 1 0 0.912125 7.972867 5.323128 35 1 0 -2.207681 8.975049 4.140850 36 1 0 -2.744168 7.002778 8.934838 37 1 0 -1.027559 6.781957 10.475304 38 1 0 0.628898 5.770693 11.980347 39 1 0 3.191614 4.967457 8.624417 40 1 0 1.511124 5.963283 7.112427 41 1 0 1.954123 8.677045 2.399300 42 1 0 0.441630 10.846924 -0.968929 43 1 0 -1.578962 11.502559 0.394463 44 1 0 -0.929816 11.080977 4.841716 45 1 0 -0.239757 10.104719 6.147100 46 1 0 -0.487247 6.499173 3.616935 47 1 0 -2.260341 6.514491 3.627481 48 1 0 -1.377474 7.428137 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917999 0.000000 3 F 8.714982 5.416650 0.000000 4 O 4.647683 4.234243 4.799821 0.000000 5 N 5.482219 3.871093 5.596407 2.847804 0.000000 6 N 5.977721 5.174899 6.188858 3.085210 1.352505 7 N 7.665828 5.319710 5.658222 4.506842 2.188586 8 N 2.551354 5.245485 7.415393 2.764061 4.375499 9 N 9.341985 12.661362 13.162478 9.004840 10.139846 10 C 7.255094 5.837286 6.174193 4.069218 2.084599 11 C 6.630288 4.014014 5.260131 3.820488 1.343540 12 C 4.117939 2.996432 5.825985 2.421318 1.449209 13 C 4.045213 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849319 15 C 3.697736 3.804025 5.594877 2.960445 5.057135 16 C 1.734535 4.218260 7.165790 2.938628 4.278125 17 C 1.718370 6.332991 9.531382 4.986316 5.953853 18 C 2.540023 6.338339 8.789153 4.083018 5.355362 19 C 8.187360 11.551365 12.266428 7.976360 9.148581 20 C 3.984787 7.620189 9.489793 4.756260 6.054334 21 C 4.699643 8.700310 10.839428 6.072299 7.038838 22 C 6.072252 9.922815 11.637156 6.956671 7.940670 23 C 6.758156 10.190902 11.222984 6.760370 7.982941 24 C 6.291549 9.291985 9.926319 5.609514 7.129989 25 C 4.977347 7.977239 8.988287 4.475753 6.116462 26 C 5.273666 2.369966 3.620786 2.360646 3.012768 27 C 6.427591 3.618425 2.346101 2.654525 3.657219 28 C 7.590323 4.070281 1.346371 4.037358 4.668665 29 C 7.836049 3.613990 2.350091 4.948532 5.139290 30 C 6.924166 2.343784 3.605895 4.797233 4.700454 31 C 5.610804 1.356928 4.059894 3.683476 3.672300 32 H 8.043540 6.911487 6.816633 4.792592 3.126666 33 H 6.810119 3.412984 5.072921 4.313367 2.133313 34 H 4.118314 4.772389 5.745002 0.977321 3.240425 35 H 2.847627 2.278101 6.220823 3.355077 4.117230 36 H 2.453609 7.246236 10.609984 6.049181 6.882153 37 H 4.423347 8.706501 11.363612 6.572398 7.290221 38 H 6.768851 10.780697 12.682839 7.975960 8.785737 39 H 7.115211 9.734183 9.768851 5.796893 7.455387 40 H 4.919327 7.364936 7.983787 3.631691 5.625130 41 H 6.569765 4.507229 2.584536 2.261186 3.778256 42 H 8.867649 4.502957 2.590949 5.991512 6.106630 43 H 7.360454 2.554612 4.506179 5.763676 5.426618 44 H 4.183674 2.295774 6.144688 3.359310 2.073718 45 H 3.538490 3.824735 6.766940 2.721898 2.044207 46 H 4.193570 4.642369 5.468552 2.623273 5.181299 47 H 3.433499 4.388080 6.569959 3.939847 5.961138 48 H 4.592876 3.471898 4.882123 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446284 6.433062 0.000000 9 N 9.149686 11.238046 7.628202 0.000000 10 C 1.317537 1.358380 5.739677 9.921929 0.000000 11 C 2.200613 1.319532 5.666056 11.312299 2.087780 12 C 2.439961 3.603119 3.364706 10.017254 3.477301 13 C 3.301194 4.419312 2.967042 9.999658 4.296972 14 C 4.615594 5.900733 2.476407 10.045316 5.734073 15 C 5.743596 6.938585 3.180569 10.374819 6.788862 16 C 4.730066 6.442855 1.300684 8.885559 5.999746 17 C 6.069573 8.068455 2.302822 7.749392 7.381692 18 C 5.264906 7.383023 1.381667 6.857043 6.568143 19 C 8.225408 10.371425 6.488110 1.157412 9.082937 20 C 5.638401 7.871974 2.467405 5.383560 6.859847 21 C 6.542020 8.786775 3.729545 4.825830 7.718067 22 C 7.256068 9.501101 4.874460 3.505118 8.324583 23 C 7.174963 9.385375 5.086531 2.591370 8.152620 24 C 6.358933 8.532196 4.254284 3.505622 7.340941 25 C 5.538179 7.736816 2.876148 4.827002 6.653674 26 C 4.022536 4.375438 4.426659 11.337057 4.657481 27 C 4.394859 4.490085 5.188096 11.514247 4.783109 28 C 5.475421 5.062816 6.534028 12.829536 5.626636 29 C 6.165475 5.513502 7.204906 13.912954 6.296404 30 C 5.906855 5.416541 6.681885 13.776347 6.201192 31 C 4.902552 4.865367 5.356507 12.553130 5.429395 32 H 2.098305 2.151006 6.362247 9.626206 1.081065 33 H 3.229542 2.145963 6.159870 12.257985 3.146822 34 H 3.250981 5.040516 1.919403 8.150767 4.394058 35 H 5.092225 6.131473 3.316626 10.936890 6.147817 36 H 6.944525 8.962995 3.345285 7.701483 8.241102 37 H 6.912753 9.107648 4.065513 5.629621 8.111795 38 H 8.083666 10.306743 5.830602 3.487353 9.119243 39 H 6.614338 8.679260 4.894438 3.488307 7.477604 40 H 5.132561 7.229350 2.532389 5.639946 6.226933 41 H 4.190526 4.564307 4.939430 10.715975 4.592724 42 H 7.110795 6.237349 8.277522 14.915196 7.119311 43 H 6.700329 6.081484 7.437697 14.683030 6.966197 44 H 3.266166 3.955062 4.073611 10.944320 4.121105 45 H 2.527586 4.182785 2.756331 9.188861 3.751503 46 H 5.641509 6.970083 3.005507 9.657304 6.672237 47 H 6.642026 7.926302 3.474370 10.554382 7.748526 48 H 6.090405 6.952466 4.187070 11.338855 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551711 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897952 3.918817 2.562575 1.535153 0.000000 16 C 5.462751 2.976868 2.526380 1.506942 2.481671 17 C 7.239312 4.809219 4.825224 3.916771 4.664986 18 C 6.686717 4.391035 4.274908 3.672836 4.350956 19 C 10.358912 8.947576 8.922166 8.919692 9.277960 20 C 7.392112 5.362226 5.284754 4.937132 5.489375 21 C 8.368815 6.395416 6.521799 6.142932 6.775340 22 C 9.241294 7.469271 7.585904 7.340150 7.892920 23 C 9.242797 7.657942 7.619938 7.538552 7.942939 24 C 8.368310 6.821650 6.596028 6.599898 6.886220 25 C 7.400604 5.630734 5.344961 5.240323 5.575347 26 C 3.313267 2.515617 1.525463 2.537334 2.997962 27 C 3.739377 3.584012 2.536381 3.621034 3.662624 28 C 4.396831 4.719115 3.806073 4.763637 4.651821 29 C 4.696346 5.076619 4.348426 5.118539 5.091744 30 C 4.358716 4.386319 3.844262 4.417078 4.634069 31 C 3.668599 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638112 7.639217 33 H 1.080373 2.860538 3.598411 4.874905 5.922678 34 H 4.402957 2.664280 1.930553 2.481553 3.076702 35 H 4.909631 2.738041 2.163824 1.091717 2.153292 36 H 8.162176 5.770358 5.884760 4.952556 5.661500 37 H 8.609220 6.547649 6.810488 6.305245 7.047579 38 H 10.073055 8.327198 8.544896 8.268953 8.869982 39 H 8.618421 7.278188 6.937981 7.076279 7.229313 40 H 6.860594 5.149782 4.633883 4.619323 4.804909 41 H 4.035632 3.830584 2.733478 3.865117 3.816590 42 H 5.526371 6.123576 5.431235 6.168404 6.054535 43 H 4.998983 5.062658 4.689747 5.088637 5.344820 44 H 2.720012 1.089653 2.184923 2.812924 4.225006 45 H 3.297557 1.089277 2.176728 2.737805 4.183527 46 H 6.080232 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717554 3.027119 2.500925 3.716497 1.399122 22 C 5.973051 4.402186 3.771721 2.451984 2.418995 23 C 6.320141 5.196310 4.265684 1.433957 2.792190 24 C 5.542438 4.933608 3.763202 2.452099 2.418957 25 C 4.161077 3.753900 2.487165 3.717337 1.398343 26 C 3.869690 6.254436 5.761813 10.288138 6.767204 27 C 4.877259 7.243170 6.561537 10.529919 7.377566 28 C 6.126794 8.530545 7.910204 11.865513 8.754878 29 C 6.576017 8.989349 8.553840 12.909689 9.549055 30 C 5.870177 8.219174 7.962878 12.722583 9.092997 31 C 4.531499 6.861739 6.611894 11.479018 7.764492 32 H 6.786232 7.985479 7.083666 8.881499 7.164876 33 H 5.739793 7.647119 7.230566 11.274430 8.085679 34 H 2.440165 4.189440 3.174842 7.094360 3.780339 35 H 2.120360 4.267169 4.332010 9.797898 5.703131 36 H 3.489465 1.079296 2.205162 6.597054 2.932793 37 H 4.820201 2.742018 2.723898 4.581598 2.158321 38 H 6.858762 5.066110 4.644115 2.673000 3.401445 39 H 6.184529 5.870671 4.631904 2.673274 3.401508 40 H 3.784649 4.022177 2.686877 4.590108 2.148096 41 H 4.899688 7.145388 6.290316 9.774558 6.919999 42 H 7.639166 10.054614 9.629360 13.927629 10.618844 43 H 6.510982 8.775594 8.659551 13.611222 9.864639 44 H 3.387405 5.160520 5.010291 9.858612 6.122780 45 H 2.569722 3.956270 3.547287 8.105675 4.479181 46 H 2.769324 4.791368 4.198132 8.597395 5.102150 47 H 2.685117 4.464727 4.392229 9.448126 5.588226 48 H 3.436938 5.698739 5.407189 10.257764 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031685 9.070648 9.025600 7.924998 6.718396 27 C 8.702115 9.608983 9.365625 8.151574 7.069287 28 C 10.082216 10.990386 10.724511 9.489499 8.430278 29 C 10.838914 11.846038 11.706392 10.526753 9.387002 30 C 10.316536 11.422574 11.444984 10.360288 9.132843 31 C 8.963041 10.091861 10.173767 9.140339 7.882243 32 H 7.933158 8.371732 8.094786 7.336747 6.840961 33 H 9.088276 10.046500 10.107279 9.217200 8.168665 34 H 5.104770 5.995516 5.839047 4.726585 3.538832 35 H 6.797034 8.065434 8.393815 7.543029 6.170838 36 H 2.929245 4.246307 5.260329 5.271302 4.275245 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263459 9.056081 8.681115 7.414153 6.432765 42 H 11.915622 12.912003 12.743968 11.543897 10.425603 43 H 11.040884 12.199004 12.304979 11.266951 10.007016 44 H 7.076641 8.228840 8.539790 7.771850 6.543382 45 H 5.409883 6.503010 6.797840 6.086177 4.904914 46 H 6.455263 7.444996 7.325340 6.172332 4.940652 47 H 6.782665 7.941589 8.097406 7.135859 5.821778 48 H 7.837335 8.942427 8.944951 7.838038 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383630 0.000000 29 C 2.823042 2.427180 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612865 6.429525 7.189286 7.200362 33 H 3.166052 3.689826 4.094487 4.083597 3.606110 34 H 3.200410 3.617335 4.999665 5.880579 5.636090 35 H 2.762726 4.037451 4.989199 5.046321 4.094281 36 H 7.308991 8.318830 9.600983 10.029783 9.215793 37 H 8.331437 9.142352 10.508230 11.151018 10.504480 38 H 10.045933 10.630024 12.013180 12.838802 12.368853 39 H 8.148933 8.191545 9.476920 10.606738 10.581659 40 H 5.904828 6.139070 7.477996 8.484400 8.322681 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401566 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920624 4.975770 4.040425 45 H 3.461014 4.488535 5.708027 6.129240 5.423522 46 H 3.319636 3.649045 4.727763 5.433467 5.217274 47 H 4.007836 4.724255 5.633811 5.956962 5.404927 48 H 2.671945 3.194768 3.927323 4.236443 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466185 0.000000 33 H 3.108865 4.161424 0.000000 34 H 4.434558 5.024658 4.982095 0.000000 35 H 2.827979 7.126648 4.779803 3.483581 0.000000 36 H 7.861022 8.796471 8.574207 5.230105 5.211525 37 H 9.129065 8.394274 9.261566 5.632544 6.806441 38 H 11.022710 9.124447 10.880942 7.017717 8.931505 39 H 9.437532 7.383234 9.494019 5.012691 8.081804 40 H 7.130660 6.480318 7.591240 2.756596 5.632985 41 H 3.363420 5.278911 4.253256 3.182829 4.521329 42 H 3.383811 7.967554 4.847942 6.933365 6.052488 43 H 2.132504 7.986104 4.103013 6.554081 4.562786 44 H 2.800207 5.158834 2.677561 3.644839 2.561071 45 H 4.099030 4.602617 3.783848 2.559405 3.028847 46 H 4.242163 7.415413 6.259521 2.653509 3.060121 47 H 4.428738 8.596352 6.840297 3.881574 2.514094 48 H 3.069375 7.887896 5.750521 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282707 4.951729 4.298252 0.000000 40 H 4.744391 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814966 10.099484 7.351497 5.456585 42 H 11.091049 12.233272 13.909958 11.582868 9.502741 43 H 9.723361 11.145021 13.113415 11.541148 9.239224 44 H 6.056173 7.087203 9.032650 8.286745 6.107791 45 H 4.864730 5.513141 7.318820 6.656041 4.598798 46 H 5.798914 6.885429 8.468950 6.399613 4.061912 47 H 5.351686 6.963042 8.869684 7.555560 5.164555 48 H 6.691900 8.110851 9.929637 8.105687 5.719914 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514109 0.000000 45 H 4.571365 7.187004 6.069618 1.770110 0.000000 46 H 3.490853 6.387167 6.050623 4.763285 4.411683 47 H 4.893545 6.870051 5.983102 4.908916 4.829180 48 H 3.557993 5.131488 4.544767 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493298774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000009 -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2968 2762. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000043 0.000000646 0.000000286 2 9 0.000000409 0.000001112 0.000000573 3 9 -0.000000299 0.000000383 -0.000000142 4 8 -0.000000072 -0.000000160 -0.000000135 5 7 0.000000745 -0.000000227 -0.000000013 6 7 0.000000714 -0.000000373 0.000000476 7 7 0.000001245 -0.000000693 0.000000304 8 7 -0.000000230 0.000000049 -0.000000094 9 7 -0.000000541 -0.000002081 -0.000001214 10 6 0.000000988 -0.000000854 0.000000280 11 6 0.000000712 0.000000068 0.000000878 12 6 0.000000311 -0.000000188 0.000000411 13 6 -0.000000011 0.000000710 0.000000069 14 6 -0.000000201 0.000000485 0.000000242 15 6 -0.000000617 0.000000974 0.000000011 16 6 -0.000000009 0.000000514 0.000000122 17 6 -0.000000230 0.000000243 0.000000074 18 6 -0.000000112 0.000000061 -0.000000218 19 6 -0.000000334 -0.000001837 -0.000000871 20 6 -0.000000220 -0.000000585 -0.000000294 21 6 -0.000000093 -0.000000594 -0.000000405 22 6 -0.000000036 -0.000001171 -0.000000593 23 6 -0.000000454 -0.000001296 -0.000000785 24 6 -0.000000544 -0.000001135 -0.000000750 25 6 -0.000000471 -0.000000819 -0.000000554 26 6 0.000000035 0.000000565 0.000000304 27 6 -0.000000107 0.000000341 -0.000000004 28 6 -0.000000383 0.000000569 0.000000306 29 6 0.000000005 0.000001004 0.000000275 30 6 0.000000215 0.000001089 0.000000516 31 6 0.000000048 0.000000986 0.000000577 32 1 0.000001018 -0.000001121 0.000000125 33 1 0.000000953 0.000000181 0.000000600 34 1 -0.000000110 -0.000000169 -0.000000087 35 1 -0.000000056 0.000000992 0.000000361 36 1 -0.000000021 0.000000222 0.000000099 37 1 0.000000048 -0.000000474 -0.000000142 38 1 -0.000000044 -0.000001217 -0.000000516 39 1 -0.000000660 -0.000001381 -0.000000961 40 1 -0.000000539 -0.000000607 -0.000000641 41 1 -0.000000303 0.000000098 -0.000000175 42 1 -0.000000098 0.000001109 0.000000422 43 1 0.000000257 0.000001442 0.000000725 44 1 0.000000712 0.000000501 0.000000543 45 1 0.000000581 0.000000070 0.000000365 46 1 -0.000000789 0.000000544 -0.000000275 47 1 -0.000000799 0.000001027 -0.000000061 48 1 -0.000000654 0.000000997 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000054 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 19 21 DE= -4.91D-11 DEPred=-7.11D-11 R= 6.91D-01 Trust test= 6.91D-01 RLast= 1.86D-04 DXMaxT set to 5.09D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00223 0.00279 0.00320 0.00399 0.00821 Eigenvalues --- 0.00916 0.00992 0.01379 0.01467 0.01640 Eigenvalues --- 0.01817 0.01908 0.02034 0.02122 0.02124 Eigenvalues --- 0.02176 0.02185 0.02213 0.02217 0.02224 Eigenvalues --- 0.02235 0.02238 0.02244 0.02264 0.02266 Eigenvalues --- 0.02275 0.02296 0.02298 0.02327 0.02400 Eigenvalues --- 0.02434 0.02518 0.02702 0.03288 0.04340 Eigenvalues --- 0.04672 0.04957 0.05157 0.05398 0.05524 Eigenvalues --- 0.05609 0.05973 0.06741 0.06801 0.07091 Eigenvalues --- 0.07302 0.08429 0.08556 0.09526 0.12731 Eigenvalues --- 0.15293 0.15649 0.15720 0.15970 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16014 Eigenvalues --- 0.16030 0.16054 0.16174 0.17153 0.17357 Eigenvalues --- 0.18774 0.19336 0.20520 0.22030 0.22167 Eigenvalues --- 0.22460 0.22980 0.23252 0.23333 0.23661 Eigenvalues --- 0.24109 0.24139 0.24588 0.24843 0.24989 Eigenvalues --- 0.24998 0.25270 0.25698 0.25842 0.26552 Eigenvalues --- 0.27263 0.29064 0.29554 0.30205 0.30997 Eigenvalues --- 0.32207 0.32883 0.33983 0.34547 0.34668 Eigenvalues --- 0.34703 0.34914 0.35039 0.35287 0.35486 Eigenvalues --- 0.35538 0.35560 0.35582 0.35604 0.35628 Eigenvalues --- 0.35918 0.35964 0.36040 0.36247 0.36356 Eigenvalues --- 0.38406 0.40463 0.40593 0.42338 0.42761 Eigenvalues --- 0.43244 0.43559 0.45842 0.46091 0.46835 Eigenvalues --- 0.46957 0.47058 0.47311 0.47494 0.47997 Eigenvalues --- 0.48423 0.48790 0.49543 0.50971 0.52009 Eigenvalues --- 0.52630 0.53169 0.54016 0.55754 0.60033 Eigenvalues --- 0.64680 0.66630 1.30676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.11169254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77624 0.22376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 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D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13388 -0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D100 0.00429 -0.00000 -0.00000 0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12677 D102 0.01497 -0.00000 0.00000 -0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.009147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978125 7.926449 6.673801 2 9 0 -1.988857 10.819392 2.821662 3 9 0 2.368156 9.375483 -0.054386 4 8 0 1.084418 8.418282 4.470440 5 7 0 1.125774 11.197763 5.089107 6 7 0 2.143724 10.918705 5.934788 7 7 0 2.701441 12.623935 4.566406 8 7 0 -0.492434 7.381501 6.490008 9 7 0 3.769466 4.254646 11.989866 10 6 0 3.060352 11.797192 5.582711 11 6 0 1.479455 12.213712 4.284212 12 6 0 -0.101785 10.427971 5.116082 13 6 0 -0.055052 9.191350 4.179925 14 6 0 -1.351270 8.339413 4.374022 15 6 0 -1.369229 7.118137 3.444045 16 6 0 -1.478481 7.879646 5.803464 17 6 0 -2.193899 7.228583 8.034231 18 6 0 -0.874595 7.012634 7.765505 19 6 0 2.985453 4.722401 11.278436 20 6 0 0.120967 6.429659 8.682225 21 6 0 -0.114476 6.371213 10.060156 22 6 0 0.818238 5.809902 10.914097 23 6 0 2.013891 5.301701 10.397123 24 6 0 2.264375 5.361671 9.023625 25 6 0 1.322402 5.922160 8.177882 26 6 0 0.070071 9.649268 2.730204 27 6 0 1.179240 9.294625 1.966537 28 6 0 1.283835 9.733947 0.658681 29 6 0 0.321194 10.524498 0.058036 30 6 0 -0.790608 10.885534 0.808420 31 6 0 -0.892533 10.445715 2.114772 32 1 0 4.019140 11.848632 6.079483 33 1 0 0.823883 12.619166 3.527219 34 1 0 0.912123 7.972872 5.323131 35 1 0 -2.207683 8.975049 4.140851 36 1 0 -2.744168 7.002771 8.934837 37 1 0 -1.027549 6.781973 10.475305 38 1 0 0.628910 5.770708 11.980347 39 1 0 3.191607 4.967442 8.624411 40 1 0 1.511116 5.963269 7.112422 41 1 0 1.954125 8.677051 2.399305 42 1 0 0.441633 10.846925 -0.968928 43 1 0 -1.578963 11.502556 0.394459 44 1 0 -0.929820 11.080981 4.841712 45 1 0 -0.239765 10.104724 6.147100 46 1 0 -0.487246 6.499175 3.616936 47 1 0 -2.260340 6.514491 3.627482 48 1 0 -1.377475 7.428138 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918002 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647682 4.234243 4.799820 0.000000 5 N 5.482220 3.871098 5.596404 2.847801 0.000000 6 N 5.977715 5.174905 6.188869 3.085216 1.352505 7 N 7.665830 5.319718 5.658201 4.506827 2.188586 8 N 2.551354 5.245487 7.415391 2.764060 4.375497 9 N 9.341984 12.661364 13.162471 9.004838 10.139844 10 C 7.255091 5.837294 6.174194 4.069213 2.084599 11 C 6.630293 4.014021 5.260110 3.820474 1.343540 12 C 4.117941 2.996434 5.825983 2.421318 1.449209 13 C 4.045214 2.869670 4.882134 1.407275 2.499330 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697735 3.804023 5.594879 2.960446 5.057135 16 C 1.734535 4.218262 7.165790 2.938627 4.278124 17 C 1.718370 6.332995 9.531382 4.986316 5.953853 18 C 2.540023 6.338341 8.789152 4.083017 5.355360 19 C 8.187360 11.551368 12.266421 7.976357 9.148579 20 C 3.984787 7.620192 9.489790 4.756258 6.054333 21 C 4.699643 8.700310 10.839421 6.072294 7.038830 22 C 6.072253 9.922816 11.637149 6.956666 7.940663 23 C 6.758155 10.190904 11.222978 6.760367 7.982940 24 C 6.291548 9.291989 9.926316 5.609515 7.129994 25 C 4.977346 7.977243 8.988285 4.475755 6.116467 26 C 5.273667 2.369966 3.620786 2.360646 3.012768 27 C 6.427591 3.618425 2.346101 2.654525 3.657217 28 C 7.590324 4.070281 1.346371 4.037357 4.668663 29 C 7.836052 3.613990 2.350091 4.948531 5.139291 30 C 6.924169 2.343784 3.605895 4.797233 4.700457 31 C 5.610806 1.356928 4.059894 3.683476 3.672303 32 H 8.043535 6.911495 6.816638 4.792589 3.126666 33 H 6.810128 3.412990 5.072884 4.313348 2.133313 34 H 4.118313 4.772391 5.745001 0.977321 3.240422 35 H 2.847627 2.278102 6.220825 3.355078 4.117230 36 H 2.453609 7.246240 10.609983 6.049180 6.882154 37 H 4.423348 8.706499 11.363605 6.572390 7.290208 38 H 6.768852 10.780697 12.682830 7.975954 8.785726 39 H 7.115209 9.734188 9.768849 5.796897 7.455396 40 H 4.919325 7.364942 7.983788 3.631698 5.625142 41 H 6.569765 4.507229 2.584536 2.261185 3.778252 42 H 8.867651 4.502956 2.590950 5.991511 6.106630 43 H 7.360458 2.554612 4.506179 5.763676 5.426622 44 H 4.183680 2.295777 6.144685 3.359310 2.073719 45 H 3.538490 3.824736 6.766940 2.721899 2.044206 46 H 4.193569 4.642367 5.468553 2.623274 5.181298 47 H 3.433497 4.388078 6.569962 3.939848 5.961137 48 H 4.592875 3.471894 4.882127 3.367061 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433054 0.000000 9 N 9.149683 11.238035 7.628202 0.000000 10 C 1.317537 1.358380 5.739669 9.921919 0.000000 11 C 2.200613 1.319532 5.666052 11.312293 2.087780 12 C 2.439961 3.603120 3.364707 10.017256 3.477300 13 C 3.301199 4.419305 2.967042 9.999658 4.296971 14 C 4.615595 5.900728 2.476407 10.045314 5.734071 15 C 5.743601 6.938577 3.180569 10.374817 6.788861 16 C 4.730063 6.442851 1.300684 8.885558 5.999742 17 C 6.069566 8.068455 2.302822 7.749392 7.381686 18 C 5.264900 7.383018 1.381667 6.857042 6.568135 19 C 8.225404 10.371415 6.488109 1.157412 9.082927 20 C 5.638395 7.871967 2.467404 5.383559 6.859839 21 C 6.542004 8.786762 3.729543 4.825831 7.718050 22 C 7.256053 9.501088 4.874459 3.505118 8.324566 23 C 7.174959 9.385366 5.086530 2.591370 8.152610 24 C 6.358939 8.532192 4.254284 3.505622 7.340940 25 C 5.538186 7.736813 2.876148 4.827002 6.653674 26 C 4.022545 4.375430 4.426658 11.337055 4.657484 27 C 4.394870 4.490069 5.188095 11.514242 4.783109 28 C 5.475433 5.062801 6.534026 12.829530 5.626638 29 C 6.165486 5.513493 7.204906 13.912950 6.296409 30 C 5.906865 5.416540 6.681885 13.776345 6.201199 31 C 4.902561 4.865367 5.356508 12.553129 5.429401 32 H 2.098305 2.151006 6.362240 9.626193 1.081065 33 H 3.229542 2.145963 6.159866 12.257979 3.146822 34 H 3.250984 5.040503 1.919402 8.150765 4.394052 35 H 5.092225 6.131473 3.316626 10.936889 6.147816 36 H 6.944518 8.962997 3.345285 7.701482 8.241097 37 H 6.912730 9.107633 4.065511 5.629621 8.111772 38 H 8.083646 10.306727 5.830600 3.487353 9.119220 39 H 6.614353 8.679259 4.894438 3.488307 7.477610 40 H 5.132579 7.229353 2.532390 5.639946 6.226942 41 H 4.190537 4.564285 4.939429 10.715969 4.592721 42 H 7.110806 6.237341 8.277522 14.915192 7.119316 43 H 6.700338 6.081487 7.437698 14.683029 6.966205 44 H 3.266163 3.955067 4.073615 10.944325 4.121106 45 H 2.527580 4.182786 2.756333 9.188866 3.751501 46 H 5.641515 6.970071 3.005507 9.657301 6.672234 47 H 6.642029 7.926295 3.474370 10.554379 7.748523 48 H 6.090412 6.952458 4.187070 11.338853 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391202 1.551710 0.000000 14 C 4.799089 2.544394 1.563218 0.000000 15 C 5.897945 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976868 2.526380 1.506942 2.481671 17 C 7.239315 4.809222 4.825225 3.916771 4.664985 18 C 6.686716 4.391037 4.274908 3.672836 4.350955 19 C 10.358906 8.947579 8.922165 8.919691 9.277957 20 C 7.392109 5.362228 5.284754 4.937131 5.489374 21 C 8.368807 6.395413 6.521796 6.142931 6.775340 22 C 9.241286 7.469269 7.585901 7.340148 7.892919 23 C 9.242792 7.657945 7.619937 7.538551 7.942936 24 C 8.368309 6.821657 6.596030 6.599898 6.886216 25 C 7.400605 5.630742 5.344964 5.240323 5.575343 26 C 3.313258 2.515617 1.525463 2.537334 2.997961 27 C 3.739360 3.584011 2.536381 3.621035 3.662625 28 C 4.396814 4.719114 3.806072 4.763639 4.651822 29 C 4.696336 5.076619 4.348426 5.118540 5.091745 30 C 4.358712 4.386319 3.844262 4.417079 4.634069 31 C 3.668598 3.103782 2.557277 3.122684 3.614828 32 H 3.131498 4.464128 5.221925 6.638111 7.639216 33 H 1.080374 2.860539 3.598399 4.874900 5.922666 34 H 4.402946 2.664280 1.930553 2.481554 3.076703 35 H 4.909631 2.738041 2.163824 1.091717 2.153292 36 H 8.162182 5.770361 5.884761 4.952556 5.661499 37 H 8.609210 6.547642 6.810482 6.305242 7.047580 38 H 10.073044 8.327193 8.544892 8.268951 8.869982 39 H 8.618423 7.278199 6.937986 7.076279 7.229309 40 H 6.860599 5.149795 4.633890 4.619324 4.804904 41 H 4.035610 3.830583 2.733478 3.865118 3.816592 42 H 5.526360 6.123576 5.431235 6.168406 6.054536 43 H 4.998984 5.062659 4.689747 5.088638 5.344819 44 H 2.720017 1.089653 2.184923 2.812925 4.225007 45 H 3.297559 1.089277 2.176729 2.737804 4.183527 46 H 6.080222 4.222731 2.784162 2.169376 1.091283 47 H 6.848246 4.710692 3.511989 2.171191 1.091842 48 H 5.884070 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027121 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196310 4.265684 1.433957 2.792190 24 C 5.542437 4.933607 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761813 10.288136 6.767203 27 C 4.877259 7.243169 6.561536 10.529914 7.377563 28 C 6.126794 8.530545 7.910203 11.865508 8.754875 29 C 6.576017 8.989350 8.553840 12.909685 9.549054 30 C 5.870178 8.219176 7.962879 12.722581 9.092997 31 C 4.531500 6.861741 6.611895 11.479018 7.764492 32 H 6.786226 7.985471 7.083657 8.881486 7.164865 33 H 5.739793 7.647127 7.230567 11.274425 8.085678 34 H 2.440164 4.189439 3.174840 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205162 6.597053 2.932793 37 H 4.820200 2.742021 2.723898 4.581598 2.158321 38 H 6.858761 5.066111 4.644115 2.672999 3.401445 39 H 6.184529 5.870669 4.631904 2.673274 3.401507 40 H 3.784649 4.022175 2.686876 4.590108 2.148096 41 H 4.899688 7.145387 6.290314 9.774552 6.919995 42 H 7.639167 10.054616 9.629360 13.927625 10.618843 43 H 6.510984 8.775597 8.659553 13.611222 9.864640 44 H 3.387409 5.160527 5.010296 9.858616 6.122785 45 H 2.569723 3.956272 3.547290 8.105680 4.479185 46 H 2.769324 4.791367 4.198131 8.597392 5.102148 47 H 2.685117 4.464725 4.392228 9.448123 5.588224 48 H 3.436938 5.698738 5.407188 10.257762 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070644 9.025598 7.924999 6.718397 27 C 8.702109 9.608977 9.365621 8.151573 7.069287 28 C 10.082211 10.990380 10.724506 9.489497 8.430278 29 C 10.838910 11.846034 11.706389 10.526752 9.387003 30 C 10.316534 11.422571 11.444983 10.360289 9.132845 31 C 8.963039 10.091859 10.173767 9.140341 7.882245 32 H 7.933136 8.371710 8.094773 7.336745 6.840960 33 H 9.088273 10.046496 10.107275 9.217198 8.168665 34 H 5.104765 5.995511 5.839045 4.726586 3.538835 35 H 6.797032 8.065433 8.393814 7.543029 6.170839 36 H 2.929248 4.246309 5.260328 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263452 9.056074 8.681110 7.414150 6.432764 42 H 11.915618 12.911999 12.743964 11.543896 10.425603 43 H 11.040883 12.199003 12.304978 11.266953 10.007018 44 H 7.076642 8.228842 8.539795 7.771859 6.543391 45 H 5.409881 6.503009 6.797845 6.086187 4.904925 46 H 6.455263 7.444995 7.325338 6.172328 4.940648 47 H 6.782666 7.941589 8.097404 7.135853 5.821772 48 H 7.837334 8.942426 8.944949 7.838035 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625835 5.612870 6.429532 7.189294 7.200371 33 H 3.166032 3.689794 4.094454 4.083572 3.606096 34 H 3.200410 3.617334 4.999664 5.880579 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308992 8.318830 9.600983 10.029785 9.215796 37 H 8.331431 9.142345 10.508223 11.151013 10.504477 38 H 10.045928 10.630016 12.013172 12.838797 12.368849 39 H 8.148936 8.191545 9.476920 10.606739 10.581661 40 H 5.904832 6.139072 7.477997 8.484402 8.322684 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988212 4.920622 4.975768 4.040424 45 H 3.461014 4.488535 5.708027 6.129239 5.423522 46 H 3.319635 3.649045 4.727763 5.433467 5.217272 47 H 4.007836 4.724256 5.633813 5.956964 5.404928 48 H 2.671946 3.194771 3.927326 4.236444 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466192 0.000000 33 H 3.108855 4.161423 0.000000 34 H 4.434558 5.024652 4.982082 0.000000 35 H 2.827981 7.126647 4.779804 3.483581 0.000000 36 H 7.861024 8.796463 8.574218 5.230104 5.211525 37 H 9.129061 8.394246 9.261562 5.632537 6.806439 38 H 11.022706 9.124419 10.880936 7.017711 8.931504 39 H 9.437536 7.383240 9.494018 5.012694 8.081804 40 H 7.130664 6.480328 7.591242 2.756603 5.632985 41 H 3.363420 5.278913 4.253223 3.182828 4.521331 42 H 3.383811 7.967563 4.847916 6.933365 6.052491 43 H 2.132504 7.986114 4.103007 6.554082 4.562788 44 H 2.800207 5.158834 2.677570 3.644840 2.561072 45 H 4.099030 4.602614 3.783853 2.559407 3.028845 46 H 4.242161 7.415412 6.259505 2.653511 3.060122 47 H 4.428737 8.596350 6.840289 3.881575 2.514094 48 H 3.069373 7.887898 5.750506 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221335 8.814958 10.099475 7.351497 5.456588 42 H 11.091051 12.233267 13.909953 11.582868 9.502743 43 H 9.723365 11.145018 13.113413 11.541151 9.239227 44 H 6.056181 7.087199 9.032649 8.286756 6.107804 45 H 4.864733 5.513134 7.318816 6.656054 4.598814 46 H 5.798912 6.885430 8.468950 6.399607 4.061905 47 H 5.351684 6.963046 8.869686 7.555553 5.164546 48 H 6.691899 8.110852 9.929636 8.105683 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974881 4.514108 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490854 6.387166 6.050622 4.763286 4.411685 47 H 4.893547 6.870053 5.983102 4.908918 4.829179 48 H 3.557997 5.131489 4.544766 4.417728 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4496367544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000008 0.000002 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3140 1522. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000026 0.000000714 0.000000261 2 9 0.000000378 0.000001109 0.000000673 3 9 -0.000000382 0.000000384 -0.000000091 4 8 -0.000000115 -0.000000064 -0.000000122 5 7 0.000000691 0.000000027 0.000000463 6 7 0.000000911 -0.000000867 -0.000000093 7 7 0.000000840 -0.000000267 0.000000697 8 7 -0.000000189 0.000000052 -0.000000057 9 7 -0.000000560 -0.000002076 -0.000001215 10 6 0.000001000 -0.000000829 0.000000330 11 6 0.000000977 -0.000000306 0.000000369 12 6 0.000000429 0.000000195 0.000000415 13 6 0.000000086 0.000000346 0.000000214 14 6 -0.000000186 0.000000655 0.000000166 15 6 -0.000000658 0.000000872 -0.000000043 16 6 -0.000000164 0.000000494 0.000000113 17 6 -0.000000102 0.000000249 0.000000055 18 6 -0.000000152 -0.000000060 -0.000000168 19 6 -0.000000181 -0.000001918 -0.000000756 20 6 -0.000000234 -0.000000529 -0.000000310 21 6 -0.000000109 -0.000000634 -0.000000349 22 6 -0.000000302 -0.000001078 -0.000000494 23 6 -0.000000409 -0.000001307 -0.000000837 24 6 -0.000000476 -0.000001129 -0.000000929 25 6 -0.000000446 -0.000000788 -0.000000592 26 6 -0.000000002 0.000000592 0.000000238 27 6 -0.000000154 0.000000353 0.000000029 28 6 -0.000000208 0.000000579 0.000000122 29 6 -0.000000044 0.000000968 0.000000330 30 6 0.000000164 0.000001135 0.000000551 31 6 0.000000140 0.000000960 0.000000475 32 1 0.000001042 -0.000001155 0.000000164 33 1 0.000000954 0.000000210 0.000000699 34 1 -0.000000170 -0.000000127 -0.000000136 35 1 -0.000000028 0.000000957 0.000000366 36 1 -0.000000021 0.000000249 0.000000093 37 1 0.000000063 -0.000000516 -0.000000154 38 1 -0.000000053 -0.000001260 -0.000000492 39 1 -0.000000613 -0.000001359 -0.000000949 40 1 -0.000000516 -0.000000595 -0.000000580 41 1 -0.000000320 0.000000079 -0.000000161 42 1 -0.000000074 0.000001101 0.000000399 43 1 0.000000270 0.000001443 0.000000746 44 1 0.000000634 0.000000458 0.000000563 45 1 0.000000509 0.000000053 0.000000345 46 1 -0.000000772 0.000000557 -0.000000261 47 1 -0.000000768 0.000001057 -0.000000068 48 1 -0.000000655 0.000001015 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000068 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 19 22 DE= 1.05D-11 DEPred=-1.01D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00256 0.00298 0.00366 0.00415 0.00814 Eigenvalues --- 0.00924 0.00990 0.01368 0.01526 0.01634 Eigenvalues --- 0.01823 0.01896 0.02013 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02220 0.02225 Eigenvalues --- 0.02232 0.02239 0.02254 0.02263 0.02271 Eigenvalues --- 0.02283 0.02297 0.02301 0.02332 0.02404 Eigenvalues --- 0.02445 0.02518 0.02645 0.03204 0.04334 Eigenvalues --- 0.04663 0.04945 0.05172 0.05418 0.05528 Eigenvalues --- 0.05612 0.05975 0.06752 0.06844 0.07099 Eigenvalues --- 0.07548 0.08174 0.08558 0.09565 0.12828 Eigenvalues --- 0.15339 0.15527 0.15730 0.15970 0.15990 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16016 0.16058 0.16179 0.17185 0.17350 Eigenvalues --- 0.18832 0.19380 0.20542 0.21922 0.22031 Eigenvalues --- 0.22409 0.22964 0.23077 0.23308 0.23657 Eigenvalues --- 0.24128 0.24202 0.24578 0.24857 0.24989 Eigenvalues --- 0.25000 0.25254 0.25666 0.25856 0.26053 Eigenvalues --- 0.27513 0.29082 0.29524 0.30250 0.30928 Eigenvalues --- 0.32094 0.32875 0.34000 0.34552 0.34667 Eigenvalues --- 0.34703 0.34912 0.34968 0.35149 0.35480 Eigenvalues --- 0.35531 0.35565 0.35583 0.35602 0.35633 Eigenvalues --- 0.35920 0.35933 0.36027 0.36295 0.36343 Eigenvalues --- 0.38251 0.40270 0.40562 0.42399 0.42749 Eigenvalues --- 0.43326 0.43639 0.45751 0.46096 0.46825 Eigenvalues --- 0.46945 0.47082 0.47320 0.47421 0.47924 Eigenvalues --- 0.48319 0.48635 0.49454 0.51048 0.52021 Eigenvalues --- 0.52588 0.53172 0.54015 0.55744 0.60024 Eigenvalues --- 0.64689 0.66679 1.30652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.18385681D-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= 2.56371906D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91520 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 -0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 -0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 -0.00000 -0.00000 -3.11458 D5 1.27170 -0.00000 0.00000 -0.00001 -0.00001 1.27169 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00001 0.00001 3.11833 D10 -0.00146 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.925055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926425 6.673787 2 9 0 -1.988837 10.819412 2.821688 3 9 0 2.368135 9.375473 -0.054407 4 8 0 1.084419 8.418253 4.470425 5 7 0 1.125792 11.197746 5.089103 6 7 0 2.143774 10.918661 5.934736 7 7 0 2.701428 12.623956 4.566410 8 7 0 -0.492434 7.381495 6.490006 9 7 0 3.769463 4.254689 11.989897 10 6 0 3.060382 11.797172 5.582667 11 6 0 1.479438 12.213731 4.284237 12 6 0 -0.101763 10.427949 5.116090 13 6 0 -0.055043 9.191336 4.179922 14 6 0 -1.351268 8.339410 4.374018 15 6 0 -1.369242 7.118142 3.444032 16 6 0 -1.478480 7.879635 5.803458 17 6 0 -2.193906 7.228562 8.034219 18 6 0 -0.874600 7.012622 7.765500 19 6 0 2.985450 4.722434 11.278461 20 6 0 0.120963 6.429657 8.682228 21 6 0 -0.114498 6.371191 10.060154 22 6 0 0.818216 5.809891 10.914102 23 6 0 2.013887 5.301721 10.397140 24 6 0 2.264389 5.361711 9.023647 25 6 0 1.322416 5.922189 8.177896 26 6 0 0.070075 9.649264 2.730204 27 6 0 1.179235 9.294614 1.966525 28 6 0 1.283823 9.733945 0.658672 29 6 0 0.321187 10.524511 0.058041 30 6 0 -0.790604 10.885554 0.808436 31 6 0 -0.892524 10.445728 2.114786 32 1 0 4.019185 11.848601 6.079409 33 1 0 0.823836 12.619212 3.527284 34 1 0 0.912128 7.972847 5.323118 35 1 0 -2.207676 8.975056 4.140854 36 1 0 -2.744179 7.002747 8.934823 37 1 0 -1.027586 6.781926 10.475296 38 1 0 0.628874 5.770682 11.980350 39 1 0 3.191635 4.967507 8.624441 40 1 0 1.511143 5.963312 7.112439 41 1 0 1.954116 8.677028 2.399281 42 1 0 0.441621 10.846944 -0.968923 43 1 0 -1.578955 11.502589 0.394486 44 1 0 -0.929802 11.080960 4.841735 45 1 0 -0.239729 10.104694 6.147106 46 1 0 -0.487267 6.499167 3.616918 47 1 0 -2.260361 6.514504 3.627466 48 1 0 -1.377485 7.428150 2.397800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918001 0.000000 3 F 8.714980 5.416649 0.000000 4 O 4.647688 4.234242 4.799823 0.000000 5 N 5.482239 3.871075 5.596408 2.847816 0.000000 6 N 5.977756 5.174881 6.188828 3.085203 1.352506 7 N 7.665846 5.319682 5.658239 4.506869 2.188586 8 N 2.551354 5.245479 7.415399 2.764063 4.375496 9 N 9.341985 12.661346 13.162500 9.004842 10.139823 10 C 7.255125 5.837262 6.174174 4.069226 2.084599 11 C 6.630298 4.013989 5.260163 3.820518 1.343540 12 C 4.117952 2.996427 5.825988 2.421319 1.449209 13 C 4.045219 2.869667 4.882134 1.407276 2.499333 14 C 2.847134 2.994434 5.875230 2.438869 3.849320 15 C 3.697723 3.804026 5.594873 2.960444 5.057136 16 C 1.734535 4.218259 7.165791 2.938629 4.278131 17 C 1.718370 6.332988 9.531386 4.986322 5.953867 18 C 2.540023 6.338332 8.789160 4.083023 5.355365 19 C 8.187361 11.551350 12.266448 7.976362 9.148560 20 C 3.984787 7.620179 9.489805 4.756264 6.054329 21 C 4.699641 8.700300 10.839443 6.072309 7.038843 22 C 6.072251 9.922803 11.637174 6.956680 7.940668 23 C 6.758156 10.190888 11.223002 6.760372 7.982925 24 C 6.291550 9.291971 9.926334 5.609510 7.129961 25 C 4.977349 7.977227 8.988298 4.475748 6.116438 26 C 5.273668 2.369966 3.620787 2.360647 3.012763 27 C 6.427592 3.618424 2.346101 2.654527 3.657220 28 C 7.590321 4.070281 1.346371 4.037359 4.668662 29 C 7.836047 3.613990 2.350091 4.948533 5.139282 30 C 6.924165 2.343784 3.605895 4.797234 4.700441 31 C 5.610804 1.356928 4.059894 3.683476 3.672288 32 H 8.043579 6.911462 6.816599 4.792595 3.126666 33 H 6.810116 3.412957 5.072988 4.313407 2.133313 34 H 4.118321 4.772388 5.745006 0.977321 3.240431 35 H 2.847626 2.278100 6.220819 3.355077 4.117225 36 H 2.453609 7.246232 10.609987 6.049187 6.882169 37 H 4.423344 8.706492 11.363628 6.572412 7.290239 38 H 6.768849 10.780685 12.682859 7.975972 8.785741 39 H 7.115213 9.734169 9.768864 5.796883 7.455348 40 H 4.919330 7.364925 7.983794 3.631676 5.625095 41 H 6.569768 4.507229 2.584535 2.261188 3.778264 42 H 8.867645 4.502957 2.590950 5.991513 6.106621 43 H 7.360452 2.554612 4.506179 5.763677 5.426603 44 H 4.183677 2.295768 6.144695 3.359311 2.073716 45 H 3.538515 3.824736 6.766940 2.721895 2.044208 46 H 4.193556 4.642373 5.468554 2.623274 5.181307 47 H 3.433480 4.388079 6.569955 3.939847 5.961139 48 H 4.592865 3.471900 4.882116 3.367054 5.264918 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446286 6.433069 0.000000 9 N 9.149664 11.238037 7.628204 0.000000 10 C 1.317537 1.358380 5.739684 9.921918 0.000000 11 C 2.200613 1.319532 5.666057 11.312284 2.087780 12 C 2.439962 3.603120 3.364692 10.017223 3.477301 13 C 3.301185 4.419319 2.967040 9.999653 4.296969 14 C 4.615593 5.900736 2.476409 10.045320 5.734074 15 C 5.743591 6.938593 3.180582 10.374847 6.788862 16 C 4.730078 6.442864 1.300683 8.885560 5.999759 17 C 6.069607 8.068474 2.302822 7.749393 7.381724 18 C 5.264923 7.383036 1.381667 6.857043 6.568162 19 C 8.225390 10.371420 6.488112 1.157412 9.082930 20 C 5.638407 7.871981 2.467405 5.383560 6.859860 21 C 6.542044 8.786793 3.729546 4.825831 7.718097 22 C 7.256082 9.501114 4.874461 3.505118 8.324605 23 C 7.174952 9.385374 5.086532 2.591370 8.152618 24 C 6.358900 8.532183 4.254285 3.505622 7.340920 25 C 5.538152 7.736807 2.876148 4.827003 6.653658 26 C 4.022514 4.375438 4.426659 11.337056 4.657465 27 C 4.394833 4.490099 5.188100 11.514257 4.783094 28 C 5.475392 5.062824 6.534031 12.829548 5.626614 29 C 6.165446 5.513493 7.204908 13.912961 6.296376 30 C 5.906829 5.416521 6.681884 13.776345 6.201163 31 C 4.902530 4.865350 5.356505 12.553124 5.429371 32 H 2.098305 2.151006 6.362259 9.626200 1.081065 33 H 3.229542 2.145963 6.159868 12.257969 3.146822 34 H 3.250976 5.040537 1.919406 8.150768 4.394067 35 H 5.092223 6.131466 3.316625 10.936889 6.147812 36 H 6.944565 8.963015 3.345285 7.701483 8.241139 37 H 6.912798 9.107677 4.065514 5.629620 8.111842 38 H 8.083690 10.306762 5.830603 3.487353 9.119274 39 H 6.614285 8.679236 4.894438 3.488308 7.477563 40 H 5.132513 7.229330 2.532388 5.639947 6.226899 41 H 4.190504 4.564336 4.939437 10.715992 4.592718 42 H 7.110764 6.237340 8.277524 14.915206 7.119281 43 H 6.700303 6.081455 7.437695 14.683024 6.966164 44 H 3.266170 3.955056 4.073589 10.944282 4.121105 45 H 2.527594 4.182784 2.756312 9.188819 3.751507 46 H 5.641506 6.970104 3.005522 9.657340 6.672244 47 H 6.642025 7.926308 3.474388 10.554421 7.748528 48 H 6.090390 6.952467 4.187080 11.338883 6.994740 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391222 1.551710 0.000000 14 C 4.799096 2.544392 1.563218 0.000000 15 C 5.897962 3.918814 2.562575 1.535152 0.000000 16 C 5.462756 2.976866 2.526381 1.506942 2.481671 17 C 7.239319 4.809222 4.825228 3.916771 4.664984 18 C 6.686720 4.391026 4.274909 3.672837 4.350964 19 C 10.358899 8.947548 8.922161 8.919696 9.277987 20 C 7.392110 5.362209 5.284752 4.937134 5.489391 21 C 8.368819 6.395406 6.521801 6.142934 6.775352 22 C 9.241293 7.469255 7.585904 7.340152 7.892936 23 C 9.242787 7.657916 7.619933 7.538556 7.942963 24 C 8.368293 6.821616 6.596019 6.599903 6.886249 25 C 7.400590 5.630703 5.344952 5.240327 5.575373 26 C 3.313278 2.515617 1.525462 2.537333 2.997961 27 C 3.739405 3.584014 2.536382 3.621033 3.662621 28 C 4.396854 4.719116 3.806072 4.763636 4.651818 29 C 4.696354 5.076620 4.348426 5.118538 5.091743 30 C 4.358708 4.386318 3.844261 4.417077 4.634068 31 C 3.668591 3.103779 2.557276 3.122683 3.614829 32 H 3.131498 4.464129 5.221920 6.638113 7.639215 33 H 1.080374 2.860537 3.598430 4.874910 5.922694 34 H 4.402978 2.664274 1.930552 2.481556 3.076708 35 H 4.909622 2.738038 2.163824 1.091717 2.153291 36 H 8.162183 5.770363 5.884765 4.952556 5.661497 37 H 8.609232 6.547650 6.810494 6.305245 7.047584 38 H 10.073058 8.327186 8.544899 8.268955 8.869996 39 H 8.618397 7.278147 6.937968 7.076284 7.229347 40 H 6.860574 5.149744 4.633869 4.619328 4.804941 41 H 4.035671 3.830588 2.733480 3.865117 3.816587 42 H 5.526378 6.123577 5.431235 6.168403 6.054533 43 H 4.998965 5.062657 4.689746 5.088636 5.344819 44 H 2.720002 1.089653 2.184921 2.812915 4.224998 45 H 3.297553 1.089277 2.176728 2.737807 4.183528 46 H 6.080254 4.222731 2.784164 2.169376 1.091283 47 H 6.848257 4.710689 3.511989 2.171191 1.091842 48 H 5.884084 4.244451 2.834367 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737587 6.605416 5.699635 0.000000 20 C 3.598329 2.533137 1.473561 4.226148 0.000000 21 C 4.717554 3.027117 2.500925 3.716497 1.399122 22 C 5.973051 4.402185 3.771721 2.451984 2.418995 23 C 6.320141 5.196310 4.265685 1.433958 2.792190 24 C 5.542439 4.933609 3.763202 2.452100 2.418957 25 C 4.161078 3.753901 2.487165 3.717338 1.398343 26 C 3.869690 6.254438 5.761814 10.288138 6.767204 27 C 4.877260 7.243173 6.561542 10.529929 7.377573 28 C 6.126794 8.530547 7.910208 11.865525 8.754885 29 C 6.576016 8.989349 8.553842 12.909696 9.549059 30 C 5.870176 8.219172 7.962877 12.722581 9.092996 31 C 4.531498 6.861737 6.611892 11.479013 7.764488 32 H 6.786248 7.985521 7.083694 8.881498 7.164897 33 H 5.739793 7.647114 7.230562 11.274415 8.085671 34 H 2.440168 4.189448 3.174848 7.094362 3.780343 35 H 2.120360 4.267168 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205162 6.597054 2.932792 37 H 4.820201 2.742015 2.723897 4.581598 2.158321 38 H 6.858762 5.066108 4.644115 2.672999 3.401445 39 H 6.184530 5.870672 4.631905 2.673275 3.401507 40 H 3.784650 4.022179 2.686877 4.590109 2.148096 41 H 4.899691 7.145395 6.290325 9.774574 6.920010 42 H 7.639165 10.054614 9.629362 13.927638 10.618849 43 H 6.510981 8.775591 8.659548 13.611217 9.864635 44 H 3.387395 5.160512 5.010272 9.858575 6.122754 45 H 2.569725 3.956278 3.547276 8.105634 4.479156 46 H 2.769323 4.791366 4.198143 8.597430 5.102170 47 H 2.685118 4.464725 4.392242 9.448163 5.588248 48 H 3.436938 5.698737 5.407196 10.257790 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784331 2.422004 1.397438 0.000000 25 C 2.410232 2.784539 2.405859 1.384465 0.000000 26 C 8.031688 9.070650 9.025600 7.924995 6.718392 27 C 8.702125 9.608994 9.365634 8.151580 7.069291 28 C 10.082226 10.990397 10.724521 9.489507 8.430284 29 C 10.838919 11.846044 11.706398 10.526758 9.387006 30 C 10.316535 11.422572 11.444982 10.360286 9.132841 31 C 8.963038 10.091857 10.173762 9.140333 7.882237 32 H 7.933201 8.371767 8.094792 7.336728 6.840948 33 H 9.088269 10.046491 10.107266 9.217186 8.168653 34 H 5.104780 5.995524 5.839049 4.726580 3.538826 35 H 6.797030 8.065431 8.393813 7.543029 6.170839 36 H 2.929242 4.246305 5.260328 5.271303 4.275247 37 H 1.083871 2.131757 3.383441 3.867996 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868153 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390884 3.867341 3.388173 2.140564 1.082823 41 H 8.263475 9.056099 8.681130 7.414163 6.432773 42 H 11.915627 12.912010 12.743975 11.543903 10.425608 43 H 11.040880 12.198999 12.304973 11.266947 10.007012 44 H 7.076620 8.228814 8.539756 7.771811 6.543346 45 H 5.409868 6.502986 6.797803 6.086130 4.904870 46 H 6.455280 7.445018 7.325372 6.172369 4.940686 47 H 6.782680 7.941611 8.097440 7.135900 5.821816 48 H 7.837345 8.942442 8.944974 7.838065 6.554914 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625809 5.612841 6.429492 7.189248 7.200326 33 H 3.166083 3.689882 4.094544 4.083635 3.606123 34 H 3.200411 3.617337 4.999668 5.880582 5.636090 35 H 2.762724 4.037448 4.989195 5.046318 4.094278 36 H 7.308993 8.318834 9.600985 10.029783 9.215791 37 H 8.331443 9.142365 10.508241 11.151024 10.504480 38 H 10.045937 10.630036 12.013192 12.838809 12.368852 39 H 8.148928 8.191548 9.476927 10.606742 10.581656 40 H 5.904821 6.139069 7.477998 8.484402 8.322678 41 H 2.145778 1.081263 2.143848 3.400155 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988220 4.920630 4.975775 4.040428 45 H 3.461014 4.488535 5.708027 6.129241 5.423524 46 H 3.319639 3.649048 4.727765 5.433470 5.217277 47 H 4.007834 4.724252 5.633806 5.956957 5.404923 48 H 2.671942 3.194762 3.927317 4.236438 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466157 0.000000 33 H 3.108871 4.161423 0.000000 34 H 4.434558 5.024664 4.982121 0.000000 35 H 2.827977 7.126644 4.779792 3.483582 0.000000 36 H 7.861020 8.796521 8.574199 5.230113 5.211523 37 H 9.129064 8.394338 9.261563 5.632559 6.806437 38 H 11.022706 9.124495 10.880933 7.017727 8.931501 39 H 9.437525 7.383189 9.494003 5.012680 8.081805 40 H 7.130653 6.480282 7.591228 2.756578 5.632987 41 H 3.363420 5.278894 4.253321 3.182834 4.521328 42 H 3.383811 7.967513 4.847978 6.933368 6.052484 43 H 2.132504 7.986066 4.103008 6.554082 4.562783 44 H 2.800208 5.158836 2.677545 3.644832 2.561060 45 H 4.099031 4.602624 3.783840 2.559395 3.028852 46 H 4.242166 7.415418 6.259551 2.653518 3.060121 47 H 4.428735 8.596355 6.840305 3.881583 2.514092 48 H 3.069374 7.887882 5.750537 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708577 2.455944 0.000000 39 H 6.282709 4.951728 4.298251 0.000000 40 H 4.744394 4.292328 4.950965 2.470188 0.000000 41 H 8.221343 8.814985 10.099504 7.351504 5.456587 42 H 11.091048 12.233277 13.909966 11.582875 9.502745 43 H 9.723357 11.145016 13.113409 11.541143 9.239221 44 H 6.056166 7.087190 9.032627 8.286702 6.107752 45 H 4.864741 5.513141 7.318802 6.655985 4.598746 46 H 5.798910 6.885437 8.468970 6.399656 4.061952 47 H 5.351682 6.963047 8.869702 7.555609 5.164601 48 H 6.691897 8.110856 9.929650 8.105719 5.719943 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.479001 5.974890 4.514111 0.000000 45 H 4.571365 7.187005 6.069619 1.770111 0.000000 46 H 3.490855 6.387169 6.050626 4.763281 4.411684 47 H 4.893543 6.870046 5.983098 4.908906 4.829182 48 H 3.557986 5.131483 4.544767 4.417721 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298971 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493077307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000011 -0.000013 0.000015 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000026 0.000000632 0.000000233 2 9 0.000000084 0.000001224 0.000000588 3 9 -0.000000568 0.000000459 0.000000040 4 8 -0.000000200 0.000000146 -0.000000342 5 7 0.000000672 -0.000000892 0.000000184 6 7 0.000000504 -0.000000134 0.000000394 7 7 0.000001208 -0.000000814 0.000000373 8 7 0.000000073 -0.000000123 -0.000000198 9 7 -0.000000417 -0.000002180 -0.000001090 10 6 0.000001180 -0.000000632 0.000000190 11 6 0.000000773 0.000000281 0.000000734 12 6 0.000000630 0.000000597 0.000000465 13 6 0.000000090 0.000000117 0.000000520 14 6 -0.000000263 0.000000549 0.000000013 15 6 -0.000000807 0.000000631 -0.000000187 16 6 -0.000000409 0.000000924 0.000000330 17 6 -0.000000072 0.000000299 0.000000162 18 6 -0.000000213 0.000000072 -0.000000260 19 6 -0.000000529 -0.000001689 -0.000001115 20 6 -0.000000300 -0.000000557 -0.000000405 21 6 -0.000000063 -0.000000616 -0.000000107 22 6 -0.000000380 -0.000001001 -0.000000469 23 6 -0.000000238 -0.000001402 -0.000000744 24 6 -0.000000527 -0.000001149 -0.000000984 25 6 -0.000000301 -0.000000911 -0.000000585 26 6 0.000000360 0.000000516 0.000000189 27 6 -0.000000401 0.000000384 0.000000247 28 6 0.000000029 0.000000549 -0.000000198 29 6 -0.000000084 0.000000944 0.000000510 30 6 0.000000036 0.000001145 0.000000553 31 6 0.000000400 0.000000923 0.000000232 32 1 0.000000998 -0.000001211 0.000000180 33 1 0.000000975 0.000000177 0.000000611 34 1 -0.000000135 -0.000000104 -0.000000093 35 1 0.000000009 0.000000810 0.000000498 36 1 -0.000000068 0.000000162 0.000000066 37 1 0.000000073 -0.000000478 -0.000000133 38 1 -0.000000078 -0.000001220 -0.000000522 39 1 -0.000000609 -0.000001396 -0.000000993 40 1 -0.000000495 -0.000000640 -0.000000606 41 1 -0.000000286 0.000000075 -0.000000055 42 1 -0.000000041 0.000001104 0.000000383 43 1 0.000000248 0.000001452 0.000000738 44 1 0.000000770 0.000000368 0.000000740 45 1 0.000000494 -0.000000014 0.000000248 46 1 -0.000000749 0.000000585 -0.000000256 47 1 -0.000000695 0.000001087 -0.000000078 48 1 -0.000000653 0.000000953 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002180 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000113 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 19 23 DE= 7.69D-11 DEPred=-3.93D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00235 0.00286 0.00319 0.00409 0.00779 Eigenvalues --- 0.00903 0.01009 0.01358 0.01460 0.01645 Eigenvalues --- 0.01819 0.01913 0.02050 0.02124 0.02125 Eigenvalues --- 0.02177 0.02184 0.02213 0.02220 0.02226 Eigenvalues --- 0.02236 0.02241 0.02249 0.02264 0.02273 Eigenvalues --- 0.02276 0.02297 0.02299 0.02332 0.02406 Eigenvalues --- 0.02430 0.02514 0.02755 0.03313 0.04340 Eigenvalues --- 0.04707 0.04949 0.05150 0.05414 0.05520 Eigenvalues --- 0.05609 0.05971 0.06727 0.06829 0.07074 Eigenvalues --- 0.07364 0.08332 0.08549 0.09541 0.12769 Eigenvalues --- 0.15247 0.15559 0.15739 0.15974 0.15991 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16061 0.16189 0.17167 0.17368 Eigenvalues --- 0.18774 0.19415 0.20256 0.22023 0.22072 Eigenvalues --- 0.22426 0.22985 0.23152 0.23332 0.23639 Eigenvalues --- 0.24147 0.24214 0.24588 0.24833 0.24987 Eigenvalues --- 0.24997 0.25210 0.25715 0.25862 0.26524 Eigenvalues --- 0.27495 0.29101 0.29518 0.30143 0.30939 Eigenvalues --- 0.32334 0.32869 0.33995 0.34543 0.34648 Eigenvalues --- 0.34702 0.34914 0.35024 0.35234 0.35481 Eigenvalues --- 0.35537 0.35565 0.35589 0.35606 0.35636 Eigenvalues --- 0.35918 0.35976 0.36039 0.36281 0.36390 Eigenvalues --- 0.38274 0.40411 0.40688 0.42397 0.42762 Eigenvalues --- 0.43262 0.43669 0.45830 0.46096 0.46839 Eigenvalues --- 0.47002 0.47108 0.47315 0.47610 0.47961 Eigenvalues --- 0.48388 0.48725 0.49695 0.51161 0.52002 Eigenvalues --- 0.52648 0.53173 0.53995 0.55749 0.59990 Eigenvalues --- 0.64664 0.66703 1.30689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.70349903D-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: 0.59573 0.40427 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 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.696531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.926442 6.673797 2 9 0 -1.988847 10.819401 2.821672 3 9 0 2.368149 9.375474 -0.054393 4 8 0 1.084420 8.418270 4.470435 5 7 0 1.125783 11.197760 5.089102 6 7 0 2.143753 10.918689 5.934754 7 7 0 2.701426 12.623959 4.566405 8 7 0 -0.492434 7.381501 6.490009 9 7 0 3.769461 4.254654 11.989877 10 6 0 3.060366 11.797193 5.582680 11 6 0 1.479439 12.213731 4.284224 12 6 0 -0.101773 10.427963 5.116086 13 6 0 -0.055046 9.191345 4.179925 14 6 0 -1.351268 8.339413 4.374022 15 6 0 -1.369233 7.118139 3.444043 16 6 0 -1.478480 7.879645 5.803464 17 6 0 -2.193902 7.228575 8.034227 18 6 0 -0.874597 7.012630 7.765505 19 6 0 2.985449 4.722407 11.278445 20 6 0 0.120964 6.429657 8.682227 21 6 0 -0.114487 6.371201 10.060156 22 6 0 0.818226 5.809892 10.914099 23 6 0 2.013887 5.301704 10.397130 24 6 0 2.264380 5.361685 9.023634 25 6 0 1.322407 5.922171 8.177888 26 6 0 0.070075 9.649266 2.730205 27 6 0 1.179240 9.294619 1.966534 28 6 0 1.283832 9.733942 0.658678 29 6 0 0.321193 10.524499 0.058038 30 6 0 -0.790604 10.885539 0.808425 31 6 0 -0.892528 10.445719 2.114777 32 1 0 4.019164 11.848628 6.079434 33 1 0 0.823848 12.619200 3.527254 34 1 0 0.912127 7.972864 5.323128 35 1 0 -2.207679 8.975053 4.140853 36 1 0 -2.744173 7.002761 8.934832 37 1 0 -1.027566 6.781950 10.475303 38 1 0 0.628891 5.770689 11.980348 39 1 0 3.191618 4.967467 8.624423 40 1 0 1.511127 5.963288 7.112430 41 1 0 1.954123 8.677041 2.399298 42 1 0 0.441630 10.846927 -0.968927 43 1 0 -1.578958 11.502566 0.394468 44 1 0 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6.332994 9.531383 4.986319 5.953864 18 C 2.540023 6.338339 8.789154 4.083020 5.355368 19 C 8.187360 11.551362 12.266431 7.976360 9.148581 20 C 3.984786 7.620188 9.489795 4.756261 6.054338 21 C 4.699642 8.700308 10.839430 6.072302 7.038844 22 C 6.072252 9.922813 11.637159 6.956673 7.940674 23 C 6.758155 10.190899 11.222987 6.760370 7.982942 24 C 6.291549 9.291982 9.926321 5.609513 7.129987 25 C 4.977347 7.977237 8.988288 4.475752 6.116461 26 C 5.273668 2.369966 3.620786 2.360646 3.012764 27 C 6.427592 3.618425 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668661 29 C 7.836050 3.613990 2.350091 4.948532 5.139285 30 C 6.924168 2.343784 3.605895 4.797233 4.700448 31 C 5.610806 1.356928 4.059894 3.683476 3.672295 32 H 8.043562 6.911477 6.816611 4.792594 3.126666 33 H 6.810119 3.412972 5.072950 4.313386 2.133313 34 H 4.118317 4.772390 5.745002 0.977321 3.240428 35 H 2.847627 2.278102 6.220823 3.355077 4.117228 36 H 2.453609 7.246239 10.609985 6.049184 6.882167 37 H 4.423346 8.706500 11.363615 6.572401 7.290230 38 H 6.768850 10.780695 12.682842 7.975963 8.785743 39 H 7.115210 9.734180 9.768852 5.796890 7.455382 40 H 4.919326 7.364934 7.983787 3.631687 5.625126 41 H 6.569766 4.507229 2.584536 2.261185 3.778256 42 H 8.867649 4.502956 2.590950 5.991512 6.106624 43 H 7.360456 2.554612 4.506179 5.763676 5.426611 44 H 4.183676 2.295776 6.144692 3.359310 2.073717 45 H 3.538504 3.824740 6.766939 2.721895 2.044207 46 H 4.193563 4.642370 5.468552 2.623273 5.181302 47 H 3.433488 4.388080 6.569959 3.939847 5.961138 48 H 4.592870 3.471898 4.882123 3.367058 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433068 0.000000 9 N 9.149689 11.238056 7.628202 0.000000 10 C 1.317537 1.358380 5.739684 9.921939 0.000000 11 C 2.200613 1.319532 5.666059 11.312304 2.087780 12 C 2.439962 3.603120 3.364701 10.017245 3.477301 13 C 3.301191 4.419315 2.967041 9.999656 4.296971 14 C 4.615595 5.900735 2.476407 10.045316 5.734074 15 C 5.743596 6.938589 3.180573 10.374825 6.788863 16 C 4.730074 6.442860 1.300684 8.885558 5.999754 17 C 6.069595 8.068469 2.302822 7.749392 7.381713 18 C 5.264920 7.383034 1.381667 6.857042 6.568158 19 C 8.225412 10.371436 6.488110 1.157412 9.082948 20 C 5.638412 7.871985 2.467404 5.383560 6.859862 21 C 6.542037 8.786789 3.729544 4.825831 7.718087 22 C 7.256081 9.501115 4.874460 3.505118 8.324602 23 C 7.174970 9.385386 5.086530 2.591370 8.152632 24 C 6.358933 8.532205 4.254284 3.505622 7.340948 25 C 5.538181 7.736825 2.876148 4.827002 6.653682 26 C 4.022525 4.375436 4.426658 11.337056 4.657473 27 C 4.394845 4.490087 5.188096 11.514248 4.783098 28 C 5.475405 5.062815 6.534028 12.829537 5.626622 29 C 6.165460 5.513494 7.204907 13.912954 6.296388 30 C 5.906843 5.416529 6.681885 13.776345 6.201177 31 C 4.902542 4.865358 5.356507 12.553128 5.429383 32 H 2.098305 2.151006 6.362257 9.626221 1.081065 33 H 3.229542 2.145963 6.159870 12.257987 3.146822 34 H 3.250981 5.040526 1.919405 8.150766 4.394063 35 H 5.092225 6.131470 3.316626 10.936889 6.147816 36 H 6.944551 8.963012 3.345285 7.701482 8.241127 37 H 6.912775 9.107663 4.065513 5.629621 8.111819 38 H 8.083682 10.306758 5.830601 3.487353 9.119264 39 H 6.614332 8.679266 4.894437 3.488308 7.477605 40 H 5.132556 7.229356 2.532389 5.639946 6.226935 41 H 4.190513 4.564315 4.939431 10.715977 4.592717 42 H 7.110779 6.237340 8.277522 14.915197 7.119293 43 H 6.700317 6.081469 7.437697 14.683028 6.966181 44 H 3.266167 3.955060 4.073601 10.944308 4.121105 45 H 2.527589 4.182785 2.756324 9.188847 3.751505 46 H 5.641508 6.970092 3.005512 9.657312 6.672240 47 H 6.642027 7.926305 3.474375 10.554390 7.748528 48 H 6.090401 6.952467 4.187073 11.338862 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391216 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897957 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976867 2.526381 1.506942 2.481671 17 C 7.239319 4.809224 4.825227 3.916771 4.664983 18 C 6.686723 4.391034 4.274909 3.672836 4.350957 19 C 10.358916 8.947568 8.922164 8.919692 9.277965 20 C 7.392118 5.362222 5.284754 4.937132 5.489378 21 C 8.368821 6.395413 6.521799 6.142932 6.775342 22 C 9.241300 7.469266 7.585904 7.340149 7.892922 23 C 9.242801 7.657935 7.619936 7.538552 7.942943 24 C 8.368314 6.821640 6.596025 6.599899 6.886226 25 C 7.400609 5.630726 5.344958 5.240324 5.575352 26 C 3.313271 2.515617 1.525463 2.537334 2.997962 27 C 3.739388 3.584012 2.536381 3.621034 3.662624 28 C 4.396839 4.719115 3.806072 4.763637 4.651821 29 C 4.696348 5.076620 4.348426 5.118539 5.091744 30 C 4.358711 4.386320 3.844262 4.417078 4.634069 31 C 3.668595 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221923 6.638114 7.639217 33 H 1.080374 2.860538 3.598419 4.874907 5.922685 34 H 4.402968 2.664277 1.930553 2.481556 3.076706 35 H 4.909627 2.738041 2.163824 1.091717 2.153292 36 H 8.162185 5.770365 5.884764 4.952556 5.661495 37 H 8.609227 6.547649 6.810489 6.305244 7.047579 38 H 10.073061 8.327194 8.544897 8.268952 8.869984 39 H 8.618424 7.278177 6.937977 7.076280 7.229321 40 H 6.860597 5.149772 4.633879 4.619324 4.804916 41 H 4.035648 3.830584 2.733478 3.865118 3.816590 42 H 5.526372 6.123577 5.431235 6.168404 6.054535 43 H 4.998975 5.062660 4.689747 5.088637 5.344819 44 H 2.720007 1.089653 2.184922 2.812920 4.225003 45 H 3.297555 1.089277 2.176728 2.737807 4.183528 46 H 6.080242 4.222731 2.784162 2.169376 1.091283 47 H 6.848255 4.710692 3.511989 2.171191 1.091842 48 H 5.884082 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452099 2.418957 25 C 4.161077 3.753899 2.487165 3.717338 1.398343 26 C 3.869690 6.254438 5.761814 10.288137 6.767204 27 C 4.877259 7.243171 6.561538 10.529920 7.377567 28 C 6.126794 8.530546 7.910205 11.865515 8.754879 29 C 6.576017 8.989350 8.553840 12.909689 9.549056 30 C 5.870177 8.219175 7.962878 12.722582 9.092997 31 C 4.531500 6.861740 6.611894 11.479017 7.764491 32 H 6.786242 7.985505 7.083686 8.881516 7.164896 33 H 5.739793 7.647120 7.230567 11.274432 8.085680 34 H 2.440167 4.189444 3.174844 7.094360 3.780340 35 H 2.120359 4.267169 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820201 2.742018 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644115 2.673000 3.401445 39 H 6.184529 5.870670 4.631904 2.673275 3.401507 40 H 3.784649 4.022177 2.686877 4.590108 2.148096 41 H 4.899689 7.145390 6.290318 9.774560 6.920001 42 H 7.639166 10.054615 9.629360 13.927630 10.618845 43 H 6.510982 8.775595 8.659551 13.611220 9.864638 44 H 3.387400 5.160519 5.010284 9.858600 6.122771 45 H 2.569724 3.956278 3.547286 8.105662 4.479174 46 H 2.769324 4.791365 4.198134 8.597403 5.102154 47 H 2.685117 4.464722 4.392230 9.448133 5.588229 48 H 3.436938 5.698736 5.407190 10.257770 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031685 9.070648 9.025599 7.924997 6.718394 27 C 8.702116 9.608985 9.365626 8.151574 7.069287 28 C 10.082218 10.990388 10.724512 9.489499 8.430279 29 C 10.838915 11.846039 11.706392 10.526753 9.387002 30 C 10.316536 11.422573 11.444983 10.360287 9.132842 31 C 8.963041 10.091860 10.173765 9.140337 7.882242 32 H 7.933185 8.371758 8.094804 7.336758 6.840972 33 H 9.088276 10.046501 10.107281 9.217203 8.168668 34 H 5.104772 5.995517 5.839046 4.726583 3.538831 35 H 6.797032 8.065433 8.393813 7.543028 6.170838 36 H 2.929245 4.246307 5.260328 5.271301 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263461 9.056084 8.681117 7.414154 6.432766 42 H 11.915622 12.912004 12.743968 11.543897 10.425603 43 H 11.040883 12.199003 12.304977 11.266950 10.007015 44 H 7.076633 8.228831 8.539779 7.771838 6.543371 45 H 5.409878 6.503002 6.797828 6.086162 4.904901 46 H 6.455266 7.445000 7.325347 6.172340 4.940659 47 H 6.782667 7.941592 8.097413 7.135867 5.821785 48 H 7.837336 8.942430 8.944956 7.838044 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625819 5.612850 6.429505 7.189264 7.200343 33 H 3.166065 3.689850 4.094512 4.083613 3.606115 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046321 4.094281 36 H 7.308993 8.318832 9.600984 10.029785 9.215795 37 H 8.331438 9.142355 10.508232 11.151019 10.504480 38 H 10.045934 10.630026 12.013182 12.838803 12.368853 39 H 8.148931 8.191544 9.476920 10.606738 10.581658 40 H 5.904825 6.139069 7.477995 8.484399 8.322680 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988218 4.920629 4.975775 4.040430 45 H 3.461014 4.488533 5.708027 6.129241 5.423525 46 H 3.319637 3.649046 4.727763 5.433467 5.217274 47 H 4.007836 4.724255 5.633811 5.956962 5.404927 48 H 2.671946 3.194769 3.927323 4.236442 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466171 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434558 5.024662 4.982107 0.000000 35 H 2.827979 7.126647 4.779798 3.483583 0.000000 36 H 7.861024 8.796503 8.574209 5.230109 5.211525 37 H 9.129065 8.394306 9.261565 5.632547 6.806439 38 H 11.022709 9.124477 10.880942 7.017719 8.931503 39 H 9.437530 7.383237 9.494023 5.012687 8.081803 40 H 7.130658 6.480321 7.591245 2.756591 5.632984 41 H 3.363420 5.278898 4.253284 3.182829 4.521330 42 H 3.383811 7.967531 4.847957 6.933366 6.052488 43 H 2.132504 7.986086 4.103011 6.554082 4.562786 44 H 2.800211 5.158835 2.677555 3.644836 2.561066 45 H 4.099033 4.602620 3.783845 2.559399 3.028851 46 H 4.242163 7.415415 6.259534 2.653514 3.060121 47 H 4.428738 8.596354 6.840300 3.881578 2.514093 48 H 3.069375 7.887891 5.750528 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317013 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744390 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814970 10.099487 7.351497 5.456585 42 H 11.091050 12.233273 13.909960 11.582868 9.502740 43 H 9.723363 11.145020 13.113414 11.541146 9.239222 44 H 6.056174 7.087196 9.032641 8.286732 6.107780 45 H 4.864741 5.513141 7.318813 6.656023 4.598783 46 H 5.798909 6.885430 8.468955 6.399623 4.061921 47 H 5.351679 6.963041 8.869687 7.555571 5.164564 48 H 6.691896 8.110851 9.929639 8.105694 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974889 4.514114 0.000000 45 H 4.571362 7.187005 6.069621 1.770110 0.000000 46 H 3.490854 6.387166 6.050623 4.763283 4.411683 47 H 4.893546 6.870051 5.983101 4.908912 4.829182 48 H 3.557994 5.131487 4.544767 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491221436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000011 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000059 0.000000692 0.000000251 2 9 0.000000450 0.000001100 0.000000619 3 9 -0.000000385 0.000000388 -0.000000094 4 8 -0.000000101 -0.000000062 -0.000000149 5 7 0.000000737 -0.000000003 0.000000298 6 7 0.000000894 -0.000000748 0.000000230 7 7 0.000000876 -0.000000464 0.000000464 8 7 -0.000000167 0.000000093 -0.000000053 9 7 -0.000000398 -0.000002140 -0.000001063 10 6 0.000000914 -0.000000852 0.000000268 11 6 0.000000973 -0.000000066 0.000000527 12 6 0.000000449 0.000000121 0.000000402 13 6 -0.000000014 0.000000369 0.000000200 14 6 -0.000000162 0.000000702 0.000000159 15 6 -0.000000650 0.000000848 -0.000000047 16 6 -0.000000152 0.000000436 0.000000113 17 6 -0.000000123 0.000000234 0.000000049 18 6 -0.000000146 -0.000000044 -0.000000199 19 6 -0.000000656 -0.000001663 -0.000001197 20 6 -0.000000266 -0.000000514 -0.000000285 21 6 -0.000000109 -0.000000679 -0.000000320 22 6 -0.000000041 -0.000001170 -0.000000576 23 6 -0.000000260 -0.000001384 -0.000000712 24 6 -0.000000497 -0.000001159 -0.000000648 25 6 -0.000000372 -0.000000807 -0.000000573 26 6 0.000000066 0.000000528 0.000000216 27 6 -0.000000135 0.000000336 -0.000000005 28 6 -0.000000198 0.000000557 0.000000155 29 6 -0.000000026 0.000000967 0.000000325 30 6 0.000000171 0.000001156 0.000000525 31 6 -0.000000041 0.000001022 0.000000582 32 1 0.000001027 -0.000001169 0.000000157 33 1 0.000000960 0.000000213 0.000000719 34 1 -0.000000190 -0.000000142 -0.000000136 35 1 -0.000000017 0.000000969 0.000000359 36 1 -0.000000022 0.000000241 0.000000084 37 1 0.000000057 -0.000000518 -0.000000161 38 1 -0.000000065 -0.000001246 -0.000000522 39 1 -0.000000655 -0.000001331 -0.000000954 40 1 -0.000000532 -0.000000599 -0.000000604 41 1 -0.000000319 0.000000070 -0.000000158 42 1 -0.000000066 0.000001112 0.000000398 43 1 0.000000275 0.000001458 0.000000753 44 1 0.000000647 0.000000473 0.000000578 45 1 0.000000524 0.000000035 0.000000364 46 1 -0.000000770 0.000000551 -0.000000260 47 1 -0.000000774 0.000001061 -0.000000064 48 1 -0.000000652 0.000001024 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000063 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 19 24 DE= -7.64D-11 DEPred=-2.70D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00231 0.00245 0.00315 0.00408 0.00780 Eigenvalues --- 0.00870 0.00983 0.01341 0.01558 0.01632 Eigenvalues --- 0.01833 0.01891 0.02019 0.02116 0.02125 Eigenvalues --- 0.02175 0.02187 0.02212 0.02219 0.02222 Eigenvalues --- 0.02235 0.02239 0.02256 0.02262 0.02268 Eigenvalues --- 0.02287 0.02298 0.02308 0.02345 0.02388 Eigenvalues --- 0.02455 0.02515 0.02717 0.03228 0.04360 Eigenvalues --- 0.04702 0.04929 0.05146 0.05424 0.05526 Eigenvalues --- 0.05610 0.05979 0.06745 0.06932 0.07342 Eigenvalues --- 0.07622 0.08152 0.08565 0.09576 0.12855 Eigenvalues --- 0.15265 0.15454 0.15754 0.15969 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16019 0.16061 0.16196 0.17233 0.17335 Eigenvalues --- 0.18797 0.19441 0.20711 0.21895 0.22033 Eigenvalues --- 0.22567 0.22956 0.23058 0.23344 0.23662 Eigenvalues --- 0.24156 0.24214 0.24595 0.24831 0.24983 Eigenvalues --- 0.25000 0.25179 0.25736 0.25896 0.26171 Eigenvalues --- 0.27692 0.29096 0.29530 0.30244 0.30939 Eigenvalues --- 0.32633 0.32913 0.33980 0.34550 0.34669 Eigenvalues --- 0.34704 0.34921 0.34972 0.35204 0.35477 Eigenvalues --- 0.35530 0.35565 0.35586 0.35603 0.35642 Eigenvalues --- 0.35920 0.35983 0.36053 0.36329 0.36445 Eigenvalues --- 0.38192 0.40363 0.40694 0.42383 0.42739 Eigenvalues --- 0.43322 0.43708 0.45805 0.46096 0.46810 Eigenvalues --- 0.46982 0.47102 0.47359 0.47545 0.47921 Eigenvalues --- 0.48428 0.48677 0.49608 0.51204 0.51989 Eigenvalues --- 0.52597 0.53165 0.54027 0.55762 0.59984 Eigenvalues --- 0.64674 0.66678 1.30768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.08943485D-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: 0.53673 0.46327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 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D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 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 0.000013 0.000004 NO Predicted change in Energy=-1.456180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.926420 6.673788 2 9 0 -1.988843 10.819410 2.821680 3 9 0 2.368141 9.375471 -0.054398 4 8 0 1.084417 8.418261 4.470430 5 7 0 1.125790 11.197750 5.089103 6 7 0 2.143763 10.918673 5.934750 7 7 0 2.701436 12.623946 4.566405 8 7 0 -0.492436 7.381501 6.490008 9 7 0 3.769468 4.254686 11.989887 10 6 0 3.060378 11.797175 5.582676 11 6 0 1.479446 12.213724 4.284229 12 6 0 -0.101767 10.427957 5.116090 13 6 0 -0.055047 9.191341 4.179925 14 6 0 -1.351271 8.339414 4.374021 15 6 0 -1.369243 7.118143 3.444037 16 6 0 -1.478483 7.879639 5.803461 17 6 0 -2.193909 7.228555 8.034219 18 6 0 -0.874601 7.012623 7.765501 19 6 0 2.985454 4.722432 11.278453 20 6 0 0.120963 6.429657 8.682226 21 6 0 -0.114494 6.371194 10.060154 22 6 0 0.818221 5.809893 10.914100 23 6 0 2.013890 5.301720 10.397134 24 6 0 2.264388 5.361707 9.023640 25 6 0 1.322413 5.922185 8.177891 26 6 0 0.070073 9.649266 2.730205 27 6 0 1.179235 9.294616 1.966531 28 6 0 1.283827 9.733943 0.658677 29 6 0 0.321191 10.524507 0.058041 30 6 0 -0.790603 10.885550 0.808432 31 6 0 -0.892526 10.445726 2.114782 32 1 0 4.019178 11.848605 6.079425 33 1 0 0.823853 12.619198 3.527264 34 1 0 0.912125 7.972857 5.323124 35 1 0 -2.207680 8.975057 4.140856 36 1 0 -2.744181 7.002733 8.934821 37 1 0 -1.027580 6.781933 10.475297 38 1 0 0.628882 5.770686 11.980348 39 1 0 3.191632 4.967500 8.624432 40 1 0 1.511138 5.963306 7.112434 41 1 0 1.954116 8.677033 2.399292 42 1 0 0.441628 10.846937 -0.968923 43 1 0 -1.578954 11.502582 0.394478 44 1 0 -0.929805 11.080969 4.841733 45 1 0 -0.239736 10.104703 6.147107 46 1 0 -0.487264 6.499173 3.616922 47 1 0 -2.260358 6.514502 3.627474 48 1 0 -1.377489 7.428149 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918011 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647689 4.234244 4.799820 0.000000 5 N 5.482246 3.871084 5.596404 2.847811 0.000000 6 N 5.977758 5.174891 6.188837 3.085208 1.352505 7 N 7.665855 5.319693 5.658223 4.506855 2.188586 8 N 2.551354 5.245482 7.415394 2.764060 4.375494 9 N 9.341984 12.661350 13.162483 9.004837 10.139822 10 C 7.255129 5.837273 6.174175 4.069222 2.084599 11 C 6.630309 4.013999 5.260146 3.820505 1.343540 12 C 4.117960 2.996432 5.825986 2.421318 1.449209 13 C 4.045222 2.869670 4.882134 1.407275 2.499332 14 C 2.847135 2.994435 5.875230 2.438870 3.849320 15 C 3.697720 3.804026 5.594874 2.960445 5.057136 16 C 1.734535 4.218262 7.165789 2.938629 4.278131 17 C 1.718370 6.332997 9.531383 4.986322 5.953874 18 C 2.540023 6.338338 8.789155 4.083021 5.355367 19 C 8.187360 11.551354 12.266432 7.976357 9.148560 20 C 3.984787 7.620185 9.489796 4.756261 6.054331 21 C 4.699642 8.700305 10.839433 6.072304 7.038841 22 C 6.072251 9.922808 11.637162 6.956674 7.940666 23 C 6.758155 10.190892 11.222988 6.760368 7.982925 24 C 6.291549 9.291975 9.926320 5.609508 7.129964 25 C 4.977347 7.977232 8.988287 4.475746 6.116441 26 C 5.273672 2.369966 3.620786 2.360646 3.012763 27 C 6.427593 3.618425 2.346101 2.654524 3.657217 28 C 7.590324 4.070281 1.346371 4.037356 4.668660 29 C 7.836052 3.613990 2.350091 4.948531 5.139283 30 C 6.924171 2.343784 3.605895 4.797233 4.700445 31 C 5.610811 1.356928 4.059894 3.683476 3.672292 32 H 8.043580 6.911473 6.816604 4.792593 3.126666 33 H 6.810131 3.412966 5.072957 4.313389 2.133313 34 H 4.118321 4.772390 5.745002 0.977321 3.240425 35 H 2.847628 2.278103 6.220822 3.355077 4.117228 36 H 2.453609 7.246244 10.609985 6.049187 6.882179 37 H 4.423345 8.706498 11.363619 6.572406 7.290235 38 H 6.768850 10.780691 12.682846 7.975965 8.785738 39 H 7.115211 9.734172 9.768850 5.796882 7.455352 40 H 4.919328 7.364929 7.983784 3.631677 5.625101 41 H 6.569766 4.507229 2.584536 2.261184 3.778257 42 H 8.867651 4.502956 2.590950 5.991511 6.106622 43 H 7.360460 2.554612 4.506179 5.763676 5.426608 44 H 4.183689 2.295776 6.144694 3.359310 2.073717 45 H 3.538522 3.824741 6.766939 2.721894 2.044207 46 H 4.193554 4.642370 5.468549 2.623273 5.181302 47 H 3.433474 4.388081 6.569957 3.939847 5.961139 48 H 4.592862 3.471899 4.882121 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446284 6.433063 0.000000 9 N 9.149663 11.238029 7.628202 0.000000 10 C 1.317537 1.358380 5.739679 9.921910 0.000000 11 C 2.200613 1.319532 5.666054 11.312280 2.087780 12 C 2.439962 3.603119 3.364694 10.017226 3.477301 13 C 3.301190 4.419314 2.967038 9.999650 4.296970 14 C 4.615595 5.900734 2.476408 10.045317 5.734074 15 C 5.743596 6.938588 3.180579 10.374839 6.788862 16 C 4.730077 6.442862 1.300684 8.885558 5.999757 17 C 6.069608 8.068480 2.302822 7.749392 7.381726 18 C 5.264922 7.383035 1.381667 6.857042 6.568160 19 C 8.225388 10.371412 6.488110 1.157412 9.082923 20 C 5.638405 7.871978 2.467405 5.383559 6.859856 21 C 6.542037 8.786788 3.729544 4.825830 7.718088 22 C 7.256074 9.501107 4.874460 3.505118 8.324596 23 C 7.174950 9.385367 5.086531 2.591370 8.152612 24 C 6.358904 8.532178 4.254284 3.505622 7.340918 25 C 5.538158 7.736804 2.876148 4.827002 6.653658 26 C 4.022523 4.375433 4.426657 11.337051 4.657469 27 C 4.394842 4.490086 5.188096 11.514246 4.783095 28 C 5.475402 5.062812 6.534027 12.829536 5.626617 29 C 6.165456 5.513488 7.204906 13.912952 6.296381 30 C 5.906839 5.416523 6.681884 13.776340 6.201171 31 C 4.902539 4.865353 5.356505 12.553122 5.429379 32 H 2.098305 2.151006 6.362252 9.626190 1.081065 33 H 3.229542 2.145963 6.159865 12.257965 3.146822 34 H 3.250977 5.040524 1.919404 8.150763 4.394060 35 H 5.092225 6.131468 3.316625 10.936887 6.147815 36 H 6.944567 8.963026 3.345285 7.701482 8.241144 37 H 6.912785 9.107672 4.065512 5.629620 8.111831 38 H 8.083680 10.306755 5.830601 3.487353 9.119262 39 H 6.614294 8.679231 4.894438 3.488308 7.477564 40 H 5.132525 7.229329 2.532390 5.639946 6.226904 41 H 4.190511 4.564317 4.939431 10.715978 4.592715 42 H 7.110774 6.237334 8.277522 14.915196 7.119287 43 H 6.700313 6.081461 7.437696 14.683022 6.966174 44 H 3.266167 3.955060 4.073594 10.944287 4.121105 45 H 2.527590 4.182785 2.756315 9.188825 3.751506 46 H 5.641508 6.970091 3.005520 9.657331 6.672239 47 H 6.642028 7.926304 3.474383 10.554408 7.748527 48 H 6.090399 6.952465 4.187079 11.338876 6.994745 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391216 1.551710 0.000000 14 C 4.799094 2.544394 1.563218 0.000000 15 C 5.897957 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976869 2.526381 1.506942 2.481671 17 C 7.239328 4.809231 4.825230 3.916771 4.664979 18 C 6.686722 4.391032 4.274908 3.672836 4.350960 19 C 10.358895 8.947551 8.922158 8.919693 9.277978 20 C 7.392110 5.362214 5.284752 4.937133 5.489385 21 C 8.368818 6.395409 6.521799 6.142932 6.775347 22 C 9.241291 7.469257 7.585902 7.340150 7.892930 23 C 9.242784 7.657920 7.619931 7.538553 7.942955 24 C 8.368291 6.821622 6.596018 6.599900 6.886240 25 C 7.400590 5.630710 5.344952 5.240325 5.575365 26 C 3.313271 2.515618 1.525463 2.537334 2.997961 27 C 3.739391 3.584013 2.536381 3.621033 3.662622 28 C 4.396841 4.719116 3.806072 4.763637 4.651819 29 C 4.696347 5.076620 4.348426 5.118539 5.091743 30 C 4.358708 4.386320 3.844262 4.417079 4.634069 31 C 3.668592 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221921 6.638114 7.639216 33 H 1.080374 2.860538 3.598421 4.874907 5.922685 34 H 4.402967 2.664274 1.930552 2.481557 3.076710 35 H 4.909625 2.738041 2.163824 1.091717 2.153292 36 H 8.162197 5.770374 5.884767 4.952556 5.661491 37 H 8.609231 6.547650 6.810491 6.305244 7.047580 38 H 10.073055 8.327187 8.544896 8.268953 8.869991 39 H 8.618394 7.278154 6.937968 7.076282 7.229338 40 H 6.860574 5.149753 4.633871 4.619326 4.804932 41 H 4.035652 3.830585 2.733478 3.865116 3.816588 42 H 5.526370 6.123577 5.431235 6.168404 6.054534 43 H 4.998969 5.062659 4.689747 5.088638 5.344820 44 H 2.720007 1.089653 2.184922 2.812919 4.225003 45 H 3.297555 1.089277 2.176728 2.737808 4.183529 46 H 6.080242 4.222731 2.784162 2.169376 1.091283 47 H 6.848255 4.710692 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027118 2.500925 3.716496 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933608 3.763201 2.452099 2.418957 25 C 4.161077 3.753900 2.487165 3.717337 1.398343 26 C 3.869691 6.254440 5.761814 10.288133 6.767202 27 C 4.877259 7.243172 6.561538 10.529919 7.377567 28 C 6.126794 8.530547 7.910205 11.865514 8.754879 29 C 6.576017 8.989351 8.553840 12.909687 9.549055 30 C 5.870178 8.219177 7.962878 12.722577 9.092996 31 C 4.531501 6.861743 6.611894 11.479011 7.764489 32 H 6.786245 7.985520 7.083689 8.881488 7.164891 33 H 5.739794 7.647127 7.230566 11.274412 8.085673 34 H 2.440168 4.189447 3.174846 7.094357 3.780340 35 H 2.120359 4.267169 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820200 2.742017 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644114 2.672999 3.401445 39 H 6.184530 5.870670 4.631904 2.673275 3.401507 40 H 3.784650 4.022177 2.686877 4.590108 2.148096 41 H 4.899688 7.145390 6.290318 9.774561 6.920001 42 H 7.639167 10.054616 9.629361 13.927628 10.618845 43 H 6.510983 8.775598 8.659551 13.611215 9.864637 44 H 3.387400 5.160525 5.010280 9.858581 6.122761 45 H 2.569727 3.956288 3.547283 8.105641 4.479163 46 H 2.769324 4.791361 4.198138 8.597420 5.102164 47 H 2.685116 4.464716 4.392234 9.448150 5.588238 48 H 3.436938 5.698733 5.407192 10.257783 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031685 9.070647 9.025596 7.924992 6.718390 27 C 8.702118 9.608986 9.365625 8.151571 7.069284 28 C 10.082219 10.990389 10.724512 9.489497 8.430277 29 C 10.838915 11.846039 11.706391 10.526751 9.387000 30 C 10.316535 11.422571 11.444979 10.360283 9.132839 31 C 8.963039 10.091858 10.173761 9.140332 7.882238 32 H 7.933188 8.371753 8.094782 7.336725 6.840947 33 H 9.088272 10.046492 10.107264 9.217183 8.168652 34 H 5.104774 5.995518 5.839044 4.726577 3.538825 35 H 6.797030 8.065431 8.393812 7.543028 6.170838 36 H 2.929244 4.246307 5.260328 5.271302 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263464 9.056086 8.681117 7.414152 6.432763 42 H 11.915623 12.912004 12.743967 11.543895 10.425602 43 H 11.040882 12.199000 12.304973 11.266945 10.007011 44 H 7.076625 8.228819 8.539762 7.771819 6.543354 45 H 5.409872 6.502991 6.797810 6.086140 4.904881 46 H 6.455274 7.445011 7.325363 6.172359 4.940676 47 H 6.782672 7.941602 8.097428 7.135886 5.821803 48 H 7.837341 8.942437 8.944967 7.838058 6.554907 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625815 5.612845 6.429498 7.189256 7.200336 33 H 3.166067 3.689855 4.094516 4.083615 3.606113 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037450 4.989199 5.046322 4.094282 36 H 7.308996 8.318833 9.600985 10.029786 9.215798 37 H 8.331440 9.142358 10.508235 11.151021 10.504481 38 H 10.045934 10.630028 12.013184 12.838804 12.368851 39 H 8.148925 8.191539 9.476917 10.606734 10.581652 40 H 5.904820 6.139063 7.477991 8.484396 8.322676 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740087 3.988219 4.920630 4.975777 4.040431 45 H 3.461014 4.488533 5.708027 6.129241 5.423525 46 H 3.319636 3.649043 4.727761 5.433466 5.217273 47 H 4.007836 4.724253 5.633809 5.956961 5.404927 48 H 2.671945 3.194767 3.927321 4.236441 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466166 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434558 5.024658 4.982107 0.000000 35 H 2.827980 7.126647 4.779796 3.483583 0.000000 36 H 7.861027 8.796521 8.574218 5.230112 5.211525 37 H 9.129065 8.394321 9.261567 5.632552 6.806436 38 H 11.022707 9.124478 10.880935 7.017721 8.931501 39 H 9.437524 7.383191 9.493997 5.012679 8.081803 40 H 7.130653 6.480287 7.591225 2.756581 5.632986 41 H 3.363420 5.278895 4.253291 3.182830 4.521329 42 H 3.383811 7.967522 4.847958 6.933366 6.052488 43 H 2.132504 7.986078 4.103006 6.554082 4.562787 44 H 2.800211 5.158835 2.677554 3.644833 2.561066 45 H 4.099033 4.602621 3.783844 2.559395 3.028852 46 H 4.242163 7.415414 6.259535 2.653519 3.060121 47 H 4.428738 8.596353 6.840300 3.881582 2.514094 48 H 3.069375 7.887888 5.750528 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744390 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814974 10.099491 7.351493 5.456579 42 H 11.091051 12.233274 13.909960 11.582865 9.502738 43 H 9.723366 11.145019 13.113411 11.541141 9.239219 44 H 6.056181 7.087194 9.032631 8.286710 6.107762 45 H 4.864752 5.513142 7.318805 6.655996 4.598759 46 H 5.798904 6.885434 8.468964 6.399644 4.061941 47 H 5.351671 6.963041 8.869694 7.555594 5.164586 48 H 6.691892 8.110853 9.929645 8.105711 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478999 5.974891 4.514115 0.000000 45 H 4.571361 7.187005 6.069622 1.770110 0.000000 46 H 3.490850 6.387165 6.050623 4.763282 4.411684 47 H 4.893543 6.870050 5.983102 4.908912 4.829183 48 H 3.557992 5.131486 4.544767 4.417726 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493396138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000013 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1283 220. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000037 0.000000728 0.000000252 2 9 0.000000310 0.000001127 0.000000682 3 9 -0.000000373 0.000000401 -0.000000083 4 8 -0.000000136 -0.000000079 -0.000000095 5 7 0.000000609 -0.000000059 0.000000471 6 7 0.000000805 -0.000000621 0.000000138 7 7 0.000000997 -0.000000377 0.000000548 8 7 -0.000000174 0.000000022 -0.000000086 9 7 -0.000000476 -0.000002146 -0.000001149 10 6 0.000000945 -0.000000847 0.000000313 11 6 0.000001036 -0.000000312 0.000000361 12 6 0.000000465 0.000000163 0.000000418 13 6 0.000000101 0.000000404 0.000000168 14 6 -0.000000207 0.000000612 0.000000166 15 6 -0.000000617 0.000000846 -0.000000067 16 6 -0.000000242 0.000000538 0.000000064 17 6 -0.000000105 0.000000278 0.000000067 18 6 -0.000000166 -0.000000061 -0.000000135 19 6 -0.000000395 -0.000001771 -0.000000959 20 6 -0.000000227 -0.000000511 -0.000000324 21 6 -0.000000085 -0.000000638 -0.000000321 22 6 -0.000000134 -0.000001108 -0.000000519 23 6 -0.000000393 -0.000001345 -0.000000734 24 6 -0.000000495 -0.000001182 -0.000000825 25 6 -0.000000418 -0.000000803 -0.000000585 26 6 -0.000000023 0.000000580 0.000000229 27 6 -0.000000197 0.000000404 0.000000049 28 6 -0.000000200 0.000000582 0.000000123 29 6 -0.000000078 0.000000966 0.000000364 30 6 0.000000139 0.000001128 0.000000539 31 6 0.000000279 0.000000889 0.000000457 32 1 0.000001008 -0.000001135 0.000000180 33 1 0.000000943 0.000000198 0.000000651 34 1 -0.000000165 -0.000000116 -0.000000165 35 1 -0.000000020 0.000000941 0.000000374 36 1 -0.000000024 0.000000241 0.000000087 37 1 0.000000070 -0.000000483 -0.000000156 38 1 -0.000000042 -0.000001228 -0.000000527 39 1 -0.000000654 -0.000001388 -0.000000955 40 1 -0.000000547 -0.000000629 -0.000000591 41 1 -0.000000300 0.000000093 -0.000000152 42 1 -0.000000069 0.000001103 0.000000398 43 1 0.000000267 0.000001430 0.000000739 44 1 0.000000654 0.000000466 0.000000583 45 1 0.000000516 0.000000057 0.000000331 46 1 -0.000000786 0.000000561 -0.000000268 47 1 -0.000000775 0.000001061 -0.000000062 48 1 -0.000000657 0.000001018 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002146 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 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 19 25 DE= -3.96D-11 DEPred=-1.46D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00285 0.00314 0.00407 0.00676 Eigenvalues --- 0.00871 0.01014 0.01339 0.01484 0.01654 Eigenvalues --- 0.01823 0.01917 0.02007 0.02124 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02229 Eigenvalues --- 0.02238 0.02243 0.02251 0.02264 0.02271 Eigenvalues --- 0.02285 0.02296 0.02299 0.02339 0.02372 Eigenvalues --- 0.02497 0.02517 0.02703 0.03274 0.04350 Eigenvalues --- 0.04687 0.04942 0.05147 0.05435 0.05506 Eigenvalues --- 0.05610 0.05964 0.06722 0.06929 0.07096 Eigenvalues --- 0.07381 0.08233 0.08536 0.09526 0.12726 Eigenvalues --- 0.15095 0.15537 0.15783 0.15963 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16024 0.16069 0.16214 0.17220 0.17363 Eigenvalues --- 0.18725 0.19399 0.19942 0.22022 0.22089 Eigenvalues --- 0.22466 0.22985 0.23165 0.23355 0.23630 Eigenvalues --- 0.24033 0.24167 0.24615 0.24832 0.24984 Eigenvalues --- 0.24998 0.25172 0.25773 0.25940 0.26548 Eigenvalues --- 0.27622 0.29141 0.29588 0.30068 0.30965 Eigenvalues --- 0.32458 0.32882 0.33996 0.34542 0.34640 Eigenvalues --- 0.34702 0.34904 0.35014 0.35202 0.35482 Eigenvalues --- 0.35536 0.35564 0.35592 0.35607 0.35644 Eigenvalues --- 0.35909 0.35973 0.36055 0.36278 0.36467 Eigenvalues --- 0.38334 0.40589 0.40796 0.42421 0.42760 Eigenvalues --- 0.43211 0.43692 0.45845 0.46101 0.46835 Eigenvalues --- 0.47011 0.47242 0.47321 0.47671 0.47953 Eigenvalues --- 0.48441 0.48747 0.49746 0.51271 0.51961 Eigenvalues --- 0.52682 0.53211 0.53987 0.55759 0.59952 Eigenvalues --- 0.64625 0.66753 1.30747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.24029208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34889736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 -0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11458 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00001 0.00001 1.27170 D6 -0.83568 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93454 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 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0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000029 0.000004 NO Predicted change in Energy=-1.442013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978122 7.926455 6.673802 2 9 0 -1.988854 10.819390 2.821663 3 9 0 2.368158 9.375482 -0.054387 4 8 0 1.084421 8.418281 4.470441 5 7 0 1.125773 11.197766 5.089104 6 7 0 2.143731 10.918706 5.934774 7 7 0 2.701426 12.623957 4.566410 8 7 0 -0.492433 7.381500 6.490008 9 7 0 3.769460 4.254633 11.989865 10 6 0 3.060350 11.797204 5.582703 11 6 0 1.479443 12.213726 4.284216 12 6 0 -0.101782 10.427970 5.116082 13 6 0 -0.055048 9.191349 4.179925 14 6 0 -1.351266 8.339412 4.374021 15 6 0 -1.369224 7.118135 3.444046 16 6 0 -1.478478 7.879647 5.803465 17 6 0 -2.193897 7.228589 8.034232 18 6 0 -0.874594 7.012636 7.765506 19 6 0 2.985448 4.722391 11.278436 20 6 0 0.120967 6.429658 8.682226 21 6 0 -0.114472 6.371220 10.060158 22 6 0 0.818239 5.809906 10.914098 23 6 0 2.013887 5.301694 10.397123 24 6 0 2.264368 5.361656 9.023624 25 6 0 1.322397 5.922148 8.177881 26 6 0 0.070074 9.649267 2.730204 27 6 0 1.179243 9.294624 1.966536 28 6 0 1.283836 9.733945 0.658680 29 6 0 0.321194 10.524495 0.058036 30 6 0 -0.790607 10.885531 0.808419 31 6 0 -0.892531 10.445713 2.114772 32 1 0 4.019140 11.848647 6.079470 33 1 0 0.823863 12.619184 3.527232 34 1 0 0.912127 7.972872 5.323132 35 1 0 -2.207680 8.975047 4.140849 36 1 0 -2.744166 7.002779 8.934839 37 1 0 -1.027542 6.781989 10.475308 38 1 0 0.628914 5.770718 11.980349 39 1 0 3.191596 4.967419 8.624409 40 1 0 1.511108 5.963251 7.112421 41 1 0 1.954129 8.677052 2.399304 42 1 0 0.441633 10.846922 -0.968929 43 1 0 -1.578963 11.502552 0.394459 44 1 0 -0.929820 11.080977 4.841714 45 1 0 -0.239760 10.104722 6.147100 46 1 0 -0.487242 6.499172 3.616939 47 1 0 -2.260336 6.514488 3.627483 48 1 0 -1.377468 7.428134 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917998 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647682 4.234243 4.799821 0.000000 5 N 5.482217 3.871093 5.596405 2.847805 0.000000 6 N 5.977718 5.174900 6.188858 3.085213 1.352505 7 N 7.665826 5.319711 5.658218 4.506842 2.188586 8 N 2.551354 5.245486 7.415393 2.764061 4.375501 9 N 9.341984 12.661365 13.162475 9.004840 10.139856 10 C 7.255091 5.837288 6.174193 4.069219 2.084599 11 C 6.630286 4.014015 5.260126 3.820487 1.343540 12 C 4.117936 2.996433 5.825984 2.421318 1.449209 13 C 4.045212 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875233 2.438870 3.849319 15 C 3.697737 3.804023 5.594879 2.960446 5.057135 16 C 1.734535 4.218259 7.165791 2.938627 4.278125 17 C 1.718370 6.332991 9.531383 4.986316 5.953852 18 C 2.540022 6.338339 8.789153 4.083018 5.355363 19 C 8.187359 11.551368 12.266425 7.976359 9.148590 20 C 3.984786 7.620190 9.489792 4.756259 6.054339 21 C 4.699644 8.700306 10.839422 6.072293 7.038830 22 C 6.072253 9.922813 11.637150 6.956666 7.940666 23 C 6.758154 10.190903 11.222982 6.760369 7.982949 24 C 6.291547 9.291991 9.926322 5.609520 7.130009 25 C 4.977345 7.977245 8.988291 4.475760 6.116482 26 C 5.273665 2.369966 3.620786 2.360646 3.012767 27 C 6.427591 3.618424 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037358 4.668663 29 C 7.836049 3.613990 2.350091 4.948532 5.139289 30 C 6.924165 2.343784 3.605895 4.797234 4.700454 31 C 5.610803 1.356928 4.059894 3.683476 3.672300 32 H 8.043538 6.911489 6.816634 4.792595 3.126666 33 H 6.810117 3.412984 5.072913 4.313365 2.133313 34 H 4.118313 4.772390 5.745002 0.977321 3.240425 35 H 2.847626 2.278100 6.220824 3.355078 4.117229 36 H 2.453610 7.246236 10.609984 6.049180 6.882153 37 H 4.423349 8.706493 11.363603 6.572387 7.290202 38 H 6.768852 10.780693 12.682830 7.975952 8.785726 39 H 7.115208 9.734192 9.768857 5.796903 7.455416 40 H 4.919323 7.364946 7.983796 3.631707 5.625162 41 H 6.569766 4.507229 2.584536 2.261186 3.778254 42 H 8.867649 4.502956 2.590950 5.991512 6.106628 43 H 7.360453 2.554612 4.506179 5.763677 5.426618 44 H 4.183670 2.295775 6.144687 3.359310 2.073718 45 H 3.538487 3.824737 6.766939 2.721897 2.044206 46 H 4.193570 4.642369 5.468555 2.623274 5.181300 47 H 3.433500 4.388078 6.569962 3.939848 5.961138 48 H 4.592877 3.471896 4.882126 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446287 6.433063 0.000000 9 N 9.149699 11.238059 7.628201 0.000000 10 C 1.317537 1.358380 5.739679 9.921943 0.000000 11 C 2.200613 1.319532 5.666058 11.312310 2.087780 12 C 2.439961 3.603120 3.364707 10.017260 3.477301 13 C 3.301195 4.419311 2.967043 9.999660 4.296973 14 C 4.615595 5.900733 2.476406 10.045314 5.734074 15 C 5.743598 6.938585 3.180567 10.374812 6.788864 16 C 4.730066 6.442854 1.300684 8.885558 5.999746 17 C 6.069572 8.068455 2.302822 7.749392 7.381691 18 C 5.264908 7.383025 1.381667 6.857042 6.568144 19 C 8.225420 10.371437 6.488109 1.157412 9.082950 20 C 5.638406 7.871978 2.467404 5.383559 6.859852 21 C 6.542010 8.786766 3.729543 4.825831 7.718057 22 C 7.256062 9.501096 4.874458 3.505118 8.324577 23 C 7.174973 9.385385 5.086530 2.591370 8.152631 24 C 6.358958 8.532220 4.254284 3.505622 7.340968 25 C 5.538204 7.736839 2.876149 4.827002 6.653699 26 C 4.022537 4.375437 4.426659 11.337057 4.657482 27 C 4.394860 4.490082 5.188096 11.514246 4.783109 28 C 5.475422 5.062813 6.534027 12.829534 5.626636 29 C 6.165477 5.513500 7.204906 13.912953 6.296405 30 C 5.906857 5.416540 6.681885 13.776347 6.201193 31 C 4.902553 4.865367 5.356507 12.553131 5.429396 32 H 2.098305 2.151006 6.362250 9.626223 1.081065 33 H 3.229542 2.145963 6.159871 12.257994 3.146822 34 H 3.250983 5.040516 1.919403 8.150766 4.394059 35 H 5.092225 6.131473 3.316626 10.936890 6.147817 36 H 6.944524 8.962995 3.345285 7.701481 8.241101 37 H 6.912731 9.107626 4.065510 5.629621 8.111771 38 H 8.083652 10.306730 5.830599 3.487353 9.119227 39 H 6.614376 8.679297 4.894438 3.488307 7.477645 40 H 5.132602 7.229386 2.532391 5.639946 6.226974 41 H 4.190527 4.564303 4.939431 10.715973 4.592723 42 H 7.110796 6.237347 8.277522 14.915196 7.119312 43 H 6.700330 6.081484 7.437697 14.683031 6.966198 44 H 3.266165 3.955063 4.073612 10.944327 4.121105 45 H 2.527584 4.182785 2.756332 9.188868 3.751502 46 H 5.641512 6.970084 3.005504 9.657295 6.672239 47 H 6.642028 7.926302 3.474369 10.554374 7.748527 48 H 6.090407 6.952466 4.187068 11.338848 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391209 1.551710 0.000000 14 C 4.799092 2.544393 1.563219 0.000000 15 C 5.897952 3.918816 2.562576 1.535153 0.000000 16 C 5.462751 2.976866 2.526380 1.506942 2.481671 17 C 7.239311 4.809218 4.825224 3.916771 4.664986 18 C 6.686718 4.391035 4.274908 3.672835 4.350954 19 C 10.358922 8.947582 8.922167 8.919690 9.277953 20 C 7.392116 5.362229 5.284755 4.937131 5.489371 21 C 8.368807 6.395409 6.521794 6.142930 6.775339 22 C 9.241289 7.469267 7.585900 7.340147 7.892917 23 C 9.242805 7.657947 7.619939 7.538550 7.942932 24 C 8.368330 6.821663 6.596034 6.599898 6.886211 25 C 7.400624 5.630748 5.344968 5.240323 5.575338 26 C 3.313265 2.515617 1.525462 2.537334 2.997962 27 C 3.739373 3.584011 2.536381 3.621035 3.662626 28 C 4.396827 4.719114 3.806072 4.763638 4.651823 29 C 4.696344 5.076619 4.348426 5.118540 5.091746 30 C 4.358714 4.386320 3.844262 4.417078 4.634069 31 C 3.668599 3.103782 2.557277 3.122683 3.614828 32 H 3.131498 4.464129 5.221926 6.638114 7.639219 33 H 1.080374 2.860539 3.598408 4.874904 5.922676 34 H 4.402957 2.664280 1.930553 2.481554 3.076703 35 H 4.909630 2.738041 2.163825 1.091717 2.153292 36 H 8.162177 5.770358 5.884760 4.952556 5.661500 37 H 8.609202 6.547634 6.810478 6.305241 7.047580 38 H 10.073044 8.327189 8.544890 8.268950 8.869981 39 H 8.618451 7.278208 6.937991 7.076279 7.229302 40 H 6.860625 5.149805 4.633896 4.619324 4.804897 41 H 4.035627 3.830583 2.733478 3.865119 3.816593 42 H 5.526368 6.123576 5.431235 6.168405 6.054536 43 H 4.998983 5.062659 4.689747 5.088637 5.344819 44 H 2.720013 1.089653 2.184922 2.812923 4.225005 45 H 3.297558 1.089277 2.176728 2.737805 4.183526 46 H 6.080232 4.222731 2.784162 2.169376 1.091283 47 H 6.848251 4.710691 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761813 10.288138 6.767203 27 C 4.877259 7.243170 6.561537 10.529918 7.377565 28 C 6.126794 8.530545 7.910203 11.865512 8.754877 29 C 6.576017 8.989349 8.553839 12.909688 9.549055 30 C 5.870177 8.219174 7.962878 12.722583 9.092997 31 C 4.531499 6.861738 6.611894 11.479019 7.764492 32 H 6.786232 7.985478 7.083668 8.881514 7.164882 33 H 5.739792 7.647120 7.230567 11.274438 8.085682 34 H 2.440165 4.189440 3.174841 7.094359 3.780338 35 H 2.120359 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820199 2.742022 2.723898 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184529 5.870668 4.631904 2.673274 3.401507 40 H 3.784649 4.022173 2.686876 4.590108 2.148096 41 H 4.899689 7.145389 6.290316 9.774556 6.919998 42 H 7.639166 10.054614 9.629359 13.927628 10.618844 43 H 6.510981 8.775594 8.659551 13.611223 9.864639 44 H 3.387404 5.160520 5.010291 9.858618 6.122782 45 H 2.569721 3.956269 3.547288 8.105681 4.479184 46 H 2.769324 4.791367 4.198130 8.597387 5.102145 47 H 2.685117 4.464727 4.392227 9.448118 5.588222 48 H 3.436938 5.698738 5.407187 10.257757 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070644 9.025600 7.925003 6.718401 27 C 8.702109 9.608978 9.365624 8.151578 7.069292 28 C 10.082210 10.990380 10.724509 9.489502 8.430282 29 C 10.838909 11.846033 11.706391 10.526757 9.387007 30 C 10.316531 11.422570 11.444984 10.360292 9.132848 31 C 8.963036 10.091858 10.173767 9.140344 7.882248 32 H 7.933147 8.371726 8.094798 7.336778 6.840989 33 H 9.088269 10.046497 10.107286 9.217217 8.168682 34 H 5.104763 5.995510 5.839046 4.726590 3.538839 35 H 6.797032 8.065433 8.393814 7.543030 6.170839 36 H 2.929249 4.246310 5.260327 5.271298 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056075 8.681113 7.414157 6.432770 42 H 11.915616 12.911999 12.743967 11.543900 10.425607 43 H 11.040880 12.199001 12.304979 11.266956 10.007020 44 H 7.076635 8.228837 8.539796 7.771863 6.543394 45 H 5.409876 6.503006 6.797846 6.086191 4.904929 46 H 6.455261 7.444992 7.325332 6.172321 4.940642 47 H 6.782666 7.941588 8.097399 7.135847 5.821766 48 H 7.837333 8.942424 8.944945 7.838030 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625832 5.612867 6.429527 7.189287 7.200364 33 H 3.166048 3.689819 4.094480 4.083591 3.606107 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989200 5.046322 4.094281 36 H 7.308991 8.318830 9.600983 10.029784 9.215794 37 H 8.331427 9.142343 10.508220 11.151009 10.504472 38 H 10.045926 10.630015 12.013171 12.838795 12.368847 39 H 8.148942 8.191553 9.476927 10.606746 10.581667 40 H 5.904838 6.139080 7.478005 8.484409 8.322689 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319638 3.649048 4.727766 5.433469 5.217274 47 H 4.007837 4.724257 5.633813 5.956963 5.404927 48 H 2.671946 3.194771 3.927325 4.236444 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466187 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434558 5.024660 4.982094 0.000000 35 H 2.827979 7.126648 4.779802 3.483582 0.000000 36 H 7.861022 8.796470 8.574209 5.230104 5.211525 37 H 9.129056 8.394249 9.261550 5.632534 6.806438 38 H 11.022704 9.124430 10.880932 7.017709 8.931503 39 H 9.437541 7.383281 9.494045 5.012700 8.081805 40 H 7.130669 6.480362 7.591266 2.756612 5.632986 41 H 3.363420 5.278912 4.253249 3.182830 4.521331 42 H 3.383811 7.967556 4.847935 6.933366 6.052488 43 H 2.132504 7.986106 4.103012 6.554082 4.562785 44 H 2.800207 5.158834 2.677564 3.644839 2.561070 45 H 4.099031 4.602616 3.783850 2.559404 3.028847 46 H 4.242163 7.415417 6.259519 2.653510 3.060122 47 H 4.428737 8.596354 6.840295 3.881576 2.514093 48 H 3.069375 7.887898 5.750518 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814957 10.099475 7.351505 5.456597 42 H 11.091049 12.233263 13.909951 11.582875 9.502749 43 H 9.723361 11.145013 13.113409 11.541156 9.239232 44 H 6.056173 7.087188 9.032642 8.286764 6.107811 45 H 4.864730 5.513125 7.318811 6.656061 4.598822 46 H 5.798913 6.885429 8.468948 6.399599 4.061897 47 H 5.351686 6.963048 8.869686 7.555544 5.164537 48 H 6.691900 8.110851 9.929634 8.105676 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490857 6.387168 6.050623 4.763285 4.411683 47 H 4.893548 6.870052 5.983101 4.908915 4.829179 48 H 3.557996 5.131489 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492676168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000014 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3510. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 199. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000331 0.000000720 0.000000293 2 9 0.000000407 0.000001118 0.000000618 3 9 -0.000000427 0.000000391 -0.000000051 4 8 -0.000000103 0.000000052 -0.000000250 5 7 0.000000906 -0.000000295 0.000000266 6 7 0.000000724 -0.000000655 0.000000351 7 7 0.000000984 -0.000000644 0.000000350 8 7 -0.000000270 0.000000104 0.000000040 9 7 -0.000000527 -0.000002058 -0.000001189 10 6 0.000000895 -0.000000758 0.000000161 11 6 0.000000815 0.000000163 0.000000729 12 6 0.000000625 0.000000319 0.000000365 13 6 -0.000000102 0.000000129 0.000000297 14 6 -0.000000130 0.000000832 0.000000048 15 6 -0.000000697 0.000000822 -0.000000039 16 6 0.000000157 0.000000285 0.000000290 17 6 -0.000000008 0.000000150 0.000000032 18 6 -0.000000067 0.000000014 -0.000000357 19 6 -0.000000234 -0.000001918 -0.000000798 20 6 -0.000000296 -0.000000508 -0.000000293 21 6 -0.000000139 -0.000000668 -0.000000415 22 6 -0.000000357 -0.000001060 -0.000000488 23 6 -0.000000293 -0.000001349 -0.000000840 24 6 -0.000000454 -0.000001130 -0.000000898 25 6 -0.000000486 -0.000000735 -0.000000597 26 6 0.000000116 0.000000509 0.000000254 27 6 -0.000000057 0.000000300 -0.000000042 28 6 -0.000000183 0.000000603 0.000000039 29 6 0.000000004 0.000000925 0.000000370 30 6 0.000000182 0.000001163 0.000000525 31 6 -0.000000130 0.000001118 0.000000458 32 1 0.000001030 -0.000001205 0.000000156 33 1 0.000000956 0.000000212 0.000000710 34 1 -0.000000223 -0.000000198 -0.000000093 35 1 -0.000000023 0.000000975 0.000000360 36 1 -0.000000046 0.000000258 0.000000072 37 1 0.000000087 -0.000000549 -0.000000159 38 1 -0.000000053 -0.000001275 -0.000000458 39 1 -0.000000606 -0.000001326 -0.000000935 40 1 -0.000000508 -0.000000586 -0.000000549 41 1 -0.000000315 0.000000047 -0.000000138 42 1 -0.000000063 0.000001100 0.000000407 43 1 0.000000279 0.000001445 0.000000774 44 1 0.000000610 0.000000449 0.000000589 45 1 0.000000508 0.000000054 0.000000379 46 1 -0.000000738 0.000000553 -0.000000241 47 1 -0.000000763 0.000001066 -0.000000063 48 1 -0.000000654 0.000001042 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000101 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 19 26 DE= 3.50D-11 DEPred=-1.44D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00281 0.00333 0.00418 0.00818 Eigenvalues --- 0.00848 0.01036 0.01320 0.01567 0.01649 Eigenvalues --- 0.01834 0.01911 0.02044 0.02122 0.02125 Eigenvalues --- 0.02176 0.02186 0.02213 0.02220 0.02229 Eigenvalues --- 0.02235 0.02239 0.02258 0.02264 0.02273 Eigenvalues --- 0.02289 0.02297 0.02305 0.02349 0.02405 Eigenvalues --- 0.02451 0.02525 0.02806 0.03228 0.04338 Eigenvalues --- 0.04684 0.04967 0.05154 0.05434 0.05522 Eigenvalues --- 0.05610 0.05981 0.06740 0.06946 0.07501 Eigenvalues --- 0.07686 0.08154 0.08561 0.09584 0.12800 Eigenvalues --- 0.15278 0.15418 0.15767 0.15963 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16017 0.16063 0.16219 0.17238 0.17434 Eigenvalues --- 0.18657 0.19331 0.20527 0.21861 0.22033 Eigenvalues --- 0.22687 0.22975 0.23104 0.23342 0.23669 Eigenvalues --- 0.24006 0.24168 0.24612 0.24820 0.24973 Eigenvalues --- 0.25001 0.25174 0.25773 0.25928 0.26096 Eigenvalues --- 0.27801 0.29109 0.29615 0.30240 0.31057 Eigenvalues --- 0.32559 0.32896 0.33980 0.34563 0.34663 Eigenvalues --- 0.34711 0.34887 0.34919 0.35157 0.35486 Eigenvalues --- 0.35531 0.35569 0.35585 0.35608 0.35647 Eigenvalues --- 0.35917 0.35953 0.36058 0.36326 0.36469 Eigenvalues --- 0.38247 0.40304 0.40736 0.42487 0.42766 Eigenvalues --- 0.43328 0.43763 0.45837 0.46103 0.46805 Eigenvalues --- 0.46982 0.47212 0.47459 0.47686 0.47874 Eigenvalues --- 0.48455 0.48643 0.49755 0.51389 0.51934 Eigenvalues --- 0.52601 0.53175 0.54027 0.55731 0.59998 Eigenvalues --- 0.64484 0.66690 1.30770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.21431436D-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= 2.15172929D-03 Quartic linear search produced a step of -0.82270. Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 0.00000 -0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55586 0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05915 0.00000 -0.00000 0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 0.00000 -0.00000 0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 -0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A7 1.78798 0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89643 -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 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.338146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978133 7.926423 6.673791 2 9 0 -1.988844 10.819406 2.821676 3 9 0 2.368146 9.375471 -0.054395 4 8 0 1.084417 8.418264 4.470433 5 7 0 1.125788 11.197754 5.089102 6 7 0 2.143760 10.918680 5.934750 7 7 0 2.701432 12.623953 4.566406 8 7 0 -0.492435 7.381504 6.490010 9 7 0 3.769466 4.254673 11.989883 10 6 0 3.060374 11.797183 5.582678 11 6 0 1.479444 12.213728 4.284226 12 6 0 -0.101769 10.427960 5.116088 13 6 0 -0.055047 9.191343 4.179925 14 6 0 -1.351271 8.339415 4.374022 15 6 0 -1.369243 7.118144 3.444039 16 6 0 -1.478482 7.879642 5.803463 17 6 0 -2.193907 7.228558 8.034221 18 6 0 -0.874599 7.012625 7.765503 19 6 0 2.985452 4.722422 11.278450 20 6 0 0.120964 6.429657 8.682227 21 6 0 -0.114490 6.371198 10.060155 22 6 0 0.818224 5.809893 10.914100 23 6 0 2.013889 5.301714 10.397132 24 6 0 2.264385 5.361698 9.023637 25 6 0 1.322411 5.922180 8.177890 26 6 0 0.070074 9.649266 2.730205 27 6 0 1.179238 9.294616 1.966533 28 6 0 1.283830 9.733941 0.658678 29 6 0 0.321193 10.524502 0.058040 30 6 0 -0.790602 10.885544 0.808429 31 6 0 -0.892526 10.445722 2.114780 32 1 0 4.019172 11.848617 6.079430 33 1 0 0.823851 12.619199 3.527259 34 1 0 0.912125 7.972861 5.323128 35 1 0 -2.207680 8.975059 4.140857 36 1 0 -2.744180 7.002736 8.934823 37 1 0 -1.027573 6.781941 10.475300 38 1 0 0.628887 5.770689 11.980348 39 1 0 3.191626 4.967486 8.624427 40 1 0 1.511133 5.963299 7.112432 41 1 0 1.954120 8.677036 2.399296 42 1 0 0.441631 10.846931 -0.968924 43 1 0 -1.578954 11.502573 0.394473 44 1 0 -0.929807 11.080971 4.841728 45 1 0 -0.239739 10.104709 6.147105 46 1 0 -0.487264 6.499174 3.616924 47 1 0 -2.260358 6.514504 3.627477 48 1 0 -1.377490 7.428149 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918011 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647688 4.234243 4.799820 0.000000 5 N 5.482246 3.871085 5.596403 2.847811 0.000000 6 N 5.977756 5.174892 6.188837 3.085208 1.352505 7 N 7.665854 5.319696 5.658225 4.506858 2.188586 8 N 2.551354 5.245482 7.415393 2.764059 4.375495 9 N 9.341984 12.661353 13.162480 9.004837 10.139832 10 C 7.255128 5.837275 6.174176 4.069225 2.084599 11 C 6.630309 4.014001 5.260144 3.820506 1.343540 12 C 4.117960 2.996433 5.825985 2.421319 1.449209 13 C 4.045222 2.869669 4.882134 1.407275 2.499332 14 C 2.847135 2.994433 5.875232 2.438870 3.849320 15 C 3.697720 3.804021 5.594876 2.960446 5.057136 16 C 1.734535 4.218262 7.165790 2.938628 4.278131 17 C 1.718370 6.332998 9.531383 4.986321 5.953875 18 C 2.540022 6.338339 8.789154 4.083020 5.355369 19 C 8.187360 11.551357 12.266429 7.976357 9.148568 20 C 3.984786 7.620186 9.489795 4.756259 6.054334 21 C 4.699642 8.700307 10.839431 6.072302 7.038843 22 C 6.072252 9.922810 11.637159 6.956672 7.940670 23 C 6.758155 10.190895 11.222986 6.760367 7.982932 24 C 6.291548 9.291978 9.926319 5.609508 7.129973 25 C 4.977347 7.977233 8.988286 4.475747 6.116450 26 C 5.273672 2.369966 3.620786 2.360646 3.012763 27 C 6.427594 3.618425 2.346101 2.654525 3.657216 28 C 7.590325 4.070281 1.346371 4.037357 4.668659 29 C 7.836053 3.613990 2.350091 4.948532 5.139283 30 C 6.924172 2.343784 3.605895 4.797233 4.700446 31 C 5.610811 1.356928 4.059894 3.683476 3.672293 32 H 8.043578 6.911475 6.816607 4.792596 3.126666 33 H 6.810132 3.412969 5.072954 4.313389 2.133313 34 H 4.118320 4.772390 5.745003 0.977321 3.240426 35 H 2.847628 2.278101 6.220824 3.355077 4.117226 36 H 2.453609 7.246245 10.609985 6.049186 6.882180 37 H 4.423346 8.706499 11.363616 6.572403 7.290233 38 H 6.768850 10.780693 12.682843 7.975963 8.785740 39 H 7.115210 9.734175 9.768849 5.796884 7.455364 40 H 4.919326 7.364931 7.983783 3.631680 5.625112 41 H 6.569767 4.507229 2.584536 2.261185 3.778255 42 H 8.867651 4.502956 2.590950 5.991512 6.106622 43 H 7.360461 2.554612 4.506179 5.763676 5.426609 44 H 4.183691 2.295776 6.144692 3.359310 2.073717 45 H 3.538521 3.824740 6.766938 2.721896 2.044207 46 H 4.193554 4.642366 5.468550 2.623274 5.181303 47 H 3.433474 4.388077 6.569959 3.939848 5.961139 48 H 4.592862 3.471893 4.882124 3.367061 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446285 6.433064 0.000000 9 N 9.149674 11.238041 7.628202 0.000000 10 C 1.317537 1.358380 5.739680 9.921923 0.000000 11 C 2.200613 1.319532 5.666055 11.312290 2.087780 12 C 2.439962 3.603120 3.364696 10.017234 3.477301 13 C 3.301190 4.419316 2.967038 9.999652 4.296971 14 C 4.615595 5.900735 2.476408 10.045317 5.734075 15 C 5.743596 6.938590 3.180579 10.374836 6.788865 16 C 4.730077 6.442863 1.300684 8.885559 5.999758 17 C 6.069607 8.068480 2.302822 7.749392 7.381725 18 C 5.264923 7.383036 1.381667 6.857042 6.568161 19 C 8.225398 10.371422 6.488110 1.157412 9.082933 20 C 5.638409 7.871982 2.467405 5.383559 6.859859 21 C 6.542037 8.786788 3.729544 4.825831 7.718088 22 C 7.256077 9.501110 4.874460 3.505118 8.324598 23 C 7.174958 9.385376 5.086531 2.591370 8.152621 24 C 6.358916 8.532190 4.254284 3.505622 7.340931 25 C 5.538167 7.736813 2.876148 4.827002 6.653669 26 C 4.022523 4.375436 4.426657 11.337052 4.657471 27 C 4.394842 4.490089 5.188095 11.514245 4.783097 28 C 5.475401 5.062815 6.534027 12.829535 5.626619 29 C 6.165457 5.513492 7.204906 13.912951 6.296384 30 C 5.906840 5.416527 6.681883 13.776341 6.201174 31 C 4.902540 4.865356 5.356505 12.553124 5.429381 32 H 2.098305 2.151006 6.362254 9.626203 1.081065 33 H 3.229542 2.145963 6.159866 12.257974 3.146822 34 H 3.250977 5.040526 1.919402 8.150763 4.394062 35 H 5.092224 6.131468 3.316625 10.936888 6.147814 36 H 6.944567 8.963026 3.345285 7.701481 8.241143 37 H 6.912782 9.107668 4.065512 5.629621 8.111826 38 H 8.083681 10.306756 5.830601 3.487353 9.119263 39 H 6.614309 8.679246 4.894438 3.488308 7.477582 40 H 5.132538 7.229342 2.532390 5.639946 6.226918 41 H 4.190510 4.564318 4.939431 10.715976 4.592716 42 H 7.110775 6.237338 8.277521 14.915195 7.119290 43 H 6.700314 6.081466 7.437695 14.683024 6.966178 44 H 3.266168 3.955059 4.073596 10.944296 4.121105 45 H 2.527590 4.182785 2.756318 9.188835 3.751505 46 H 5.641510 6.970095 3.005520 9.657327 6.672243 47 H 6.642028 7.926306 3.474383 10.554404 7.748529 48 H 6.090401 6.952468 4.187079 11.338873 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391216 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897957 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976869 2.526381 1.506942 2.481671 17 C 7.239329 4.809232 4.825230 3.916771 4.664979 18 C 6.686724 4.391034 4.274909 3.672836 4.350960 19 C 10.358904 8.947558 8.922160 8.919693 9.277976 20 C 7.392114 5.362218 5.284752 4.937132 5.489384 21 C 8.368819 6.395411 6.521798 6.142932 6.775346 22 C 9.241295 7.469261 7.585902 7.340150 7.892929 23 C 9.242791 7.657926 7.619933 7.538553 7.942953 24 C 8.368301 6.821630 6.596020 6.599900 6.886237 25 C 7.400598 5.630717 5.344954 5.240325 5.575363 26 C 3.313271 2.515617 1.525463 2.537334 2.997961 27 C 3.739389 3.584012 2.536381 3.621034 3.662623 28 C 4.396840 4.719115 3.806072 4.763637 4.651820 29 C 4.696347 5.076620 4.348426 5.118539 5.091742 30 C 4.358710 4.386320 3.844262 4.417078 4.634066 31 C 3.668594 3.103782 2.557277 3.122683 3.614826 32 H 3.131498 4.464129 5.221923 6.638115 7.639219 33 H 1.080374 2.860538 3.598421 4.874907 5.922685 34 H 4.402967 2.664275 1.930552 2.481557 3.076712 35 H 4.909624 2.738039 2.163824 1.091717 2.153292 36 H 8.162199 5.770375 5.884768 4.952556 5.661491 37 H 8.609230 6.547650 6.810489 6.305243 7.047581 38 H 10.073058 8.327191 8.544895 8.268952 8.869990 39 H 8.618407 7.278164 6.937972 7.076282 7.229334 40 H 6.860584 5.149761 4.633874 4.619326 4.804929 41 H 4.035650 3.830584 2.733478 3.865118 3.816591 42 H 5.526371 6.123577 5.431235 6.168404 6.054532 43 H 4.998972 5.062659 4.689747 5.088636 5.344816 44 H 2.720007 1.089653 2.184922 2.812918 4.225001 45 H 3.297555 1.089277 2.176728 2.737807 4.183529 46 H 6.080243 4.222731 2.784162 2.169376 1.091283 47 H 6.848255 4.710691 3.511989 2.171191 1.091842 48 H 5.884081 4.244453 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933607 3.763201 2.452099 2.418957 25 C 4.161077 3.753899 2.487165 3.717338 1.398343 26 C 3.869691 6.254440 5.761814 10.288134 6.767202 27 C 4.877259 7.243172 6.561538 10.529917 7.377566 28 C 6.126794 8.530547 7.910204 11.865513 8.754878 29 C 6.576017 8.989352 8.553840 12.909686 9.549055 30 C 5.870178 8.219178 7.962878 12.722578 9.092996 31 C 4.531500 6.861743 6.611894 11.479012 7.764490 32 H 6.786245 7.985519 7.083690 8.881500 7.164894 33 H 5.739795 7.647129 7.230568 11.274421 8.085677 34 H 2.440167 4.189445 3.174844 7.094357 3.780339 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820200 2.742019 2.723897 4.581598 2.158321 38 H 6.858761 5.066110 4.644115 2.672999 3.401445 39 H 6.184529 5.870669 4.631904 2.673275 3.401507 40 H 3.784649 4.022176 2.686877 4.590108 2.148096 41 H 4.899688 7.145390 6.290317 9.774558 6.920000 42 H 7.639166 10.054616 9.629360 13.927628 10.618844 43 H 6.510983 8.775598 8.659551 13.611216 9.864637 44 H 3.387401 5.160528 5.010284 9.858589 6.122766 45 H 2.569727 3.956289 3.547286 8.105650 4.479169 46 H 2.769324 4.791362 4.198138 8.597417 5.102163 47 H 2.685116 4.464716 4.392233 9.448146 5.588237 48 H 3.436938 5.698733 5.407192 10.257781 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070647 9.025596 7.924993 6.718391 27 C 8.702116 9.608984 9.365624 8.151571 7.069284 28 C 10.082218 10.990387 10.724510 9.489496 8.430276 29 C 10.838914 11.846038 11.706390 10.526750 9.387000 30 C 10.316535 11.422571 11.444980 10.360283 9.132840 31 C 8.963039 10.091858 10.173762 9.140333 7.882238 32 H 7.933187 8.371755 8.094792 7.336740 6.840958 33 H 9.088274 10.046496 10.107271 9.217192 8.168659 34 H 5.104771 5.995516 5.839044 4.726578 3.538826 35 H 6.797030 8.065431 8.393812 7.543028 6.170838 36 H 2.929246 4.246307 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263462 9.056084 8.681115 7.414151 6.432763 42 H 11.915622 12.912003 12.743966 11.543894 10.425601 43 H 11.040882 12.199001 12.304974 11.266946 10.007012 44 H 7.076629 8.228825 8.539770 7.771827 6.543362 45 H 5.409875 6.502996 6.797818 6.086150 4.904890 46 H 6.455274 7.445010 7.325360 6.172355 4.940673 47 H 6.782672 7.941600 8.097425 7.135882 5.821798 48 H 7.837341 8.942437 8.944965 7.838055 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625817 5.612848 6.429502 7.189261 7.200340 33 H 3.166067 3.689853 4.094514 4.083614 3.606115 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308996 8.318833 9.600985 10.029787 9.215799 37 H 8.331438 9.142356 10.508233 11.151020 10.504480 38 H 10.045933 10.630026 12.013182 12.838802 12.368851 39 H 8.148926 8.191540 9.476916 10.606734 10.581653 40 H 5.904821 6.139064 7.477991 8.484396 8.322676 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988218 4.920628 4.975775 4.040430 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319635 3.649044 4.727760 5.433463 5.217269 47 H 4.007836 4.724255 5.633810 5.956960 5.404924 48 H 2.671945 3.194770 3.927323 4.236440 3.850212 31 32 33 34 35 31 C 0.000000 32 H 6.466169 0.000000 33 H 3.108867 4.161423 0.000000 34 H 4.434558 5.024661 4.982107 0.000000 35 H 2.827980 7.126646 4.779795 3.483583 0.000000 36 H 7.861028 8.796520 8.574220 5.230110 5.211525 37 H 9.129065 8.394315 9.261567 5.632548 6.806437 38 H 11.022707 9.124477 10.880938 7.017718 8.931501 39 H 9.437525 7.383211 9.494008 5.012682 8.081803 40 H 7.130654 6.480303 7.591234 2.756585 5.632986 41 H 3.363420 5.278897 4.253288 3.182830 4.521331 42 H 3.383811 7.967526 4.847958 6.933366 6.052489 43 H 2.132504 7.986082 4.103009 6.554082 4.562787 44 H 2.800210 5.158835 2.677553 3.644833 2.561063 45 H 4.099033 4.602621 3.783844 2.559396 3.028850 46 H 4.242160 7.415419 6.259534 2.653521 3.060121 47 H 4.428735 8.596356 6.840300 3.881584 2.514094 48 H 3.069371 7.887892 5.750527 3.754538 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744389 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814971 10.099488 7.351493 5.456580 42 H 11.091052 12.233273 13.909959 11.582864 9.502738 43 H 9.723367 11.145020 13.113412 11.541142 9.239220 44 H 6.056185 7.087196 9.032636 8.286720 6.107770 45 H 4.864754 5.513142 7.318809 6.656009 4.598770 46 H 5.798904 6.885434 8.468964 6.399640 4.061937 47 H 5.351670 6.963042 8.869693 7.555588 5.164580 48 H 6.691891 8.110853 9.929645 8.105708 5.719933 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974889 4.514114 0.000000 45 H 4.571361 7.187005 6.069621 1.770110 0.000000 46 H 3.490853 6.387162 6.050618 4.763282 4.411685 47 H 4.893547 6.870049 5.983098 4.908910 4.829183 48 H 3.557997 5.131485 4.544762 4.417724 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491584760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000015 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3098 756. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 2 cycles NFock= 2 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 -0.000000083 0.000000795 0.000000291 2 9 0.000000309 0.000001145 0.000000657 3 9 -0.000000389 0.000000401 -0.000000075 4 8 -0.000000129 0.000000027 -0.000000154 5 7 0.000000740 -0.000000260 0.000000256 6 7 0.000000676 -0.000000453 0.000000406 7 7 0.000001095 -0.000000640 0.000000308 8 7 -0.000000240 -0.000000039 -0.000000074 9 7 -0.000000477 -0.000002110 -0.000001142 10 6 0.000000939 -0.000000802 0.000000270 11 6 0.000000875 0.000000009 0.000000651 12 6 0.000000548 0.000000193 0.000000361 13 6 0.000000039 0.000000308 0.000000205 14 6 -0.000000195 0.000000680 0.000000138 15 6 -0.000000637 0.000000823 -0.000000056 16 6 -0.000000088 0.000000456 0.000000154 17 6 -0.000000077 0.000000232 0.000000052 18 6 -0.000000115 -0.000000009 -0.000000228 19 6 -0.000000391 -0.000001807 -0.000000964 20 6 -0.000000258 -0.000000524 -0.000000322 21 6 -0.000000077 -0.000000649 -0.000000334 22 6 -0.000000182 -0.000001088 -0.000000515 23 6 -0.000000370 -0.000001336 -0.000000738 24 6 -0.000000502 -0.000001170 -0.000000850 25 6 -0.000000428 -0.000000813 -0.000000586 26 6 0.000000004 0.000000558 0.000000232 27 6 -0.000000172 0.000000372 0.000000041 28 6 -0.000000201 0.000000588 0.000000090 29 6 -0.000000051 0.000000963 0.000000375 30 6 0.000000150 0.000001142 0.000000539 31 6 0.000000207 0.000000939 0.000000428 32 1 0.000001017 -0.000001164 0.000000166 33 1 0.000000957 0.000000193 0.000000665 34 1 -0.000000184 -0.000000164 -0.000000158 35 1 -0.000000036 0.000000914 0.000000374 36 1 -0.000000036 0.000000260 0.000000090 37 1 0.000000076 -0.000000487 -0.000000148 38 1 -0.000000042 -0.000001225 -0.000000513 39 1 -0.000000638 -0.000001378 -0.000000952 40 1 -0.000000534 -0.000000625 -0.000000574 41 1 -0.000000305 0.000000073 -0.000000145 42 1 -0.000000064 0.000001103 0.000000403 43 1 0.000000268 0.000001437 0.000000748 44 1 0.000000669 0.000000466 0.000000615 45 1 0.000000516 0.000000032 0.000000343 46 1 -0.000000766 0.000000556 -0.000000256 47 1 -0.000000762 0.000001060 -0.000000069 48 1 -0.000000654 0.000001017 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000034 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 19 27 DE= -9.09D-12 DEPred=-4.34D-11 R= 2.10D-01 Trust test= 2.10D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00287 0.00316 0.00419 0.00648 Eigenvalues --- 0.00858 0.01015 0.01318 0.01498 0.01648 Eigenvalues --- 0.01826 0.01916 0.02039 0.02122 0.02125 Eigenvalues --- 0.02177 0.02183 0.02213 0.02219 0.02231 Eigenvalues --- 0.02238 0.02243 0.02255 0.02264 0.02275 Eigenvalues --- 0.02281 0.02295 0.02300 0.02337 0.02394 Eigenvalues --- 0.02462 0.02518 0.02782 0.03306 0.04350 Eigenvalues --- 0.04698 0.04956 0.05145 0.05448 0.05517 Eigenvalues --- 0.05610 0.05972 0.06728 0.06921 0.07174 Eigenvalues --- 0.07384 0.08324 0.08541 0.09535 0.12724 Eigenvalues --- 0.15147 0.15580 0.15805 0.15965 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16015 Eigenvalues --- 0.16022 0.16074 0.16238 0.17252 0.17385 Eigenvalues --- 0.18714 0.19347 0.20143 0.22027 0.22131 Eigenvalues --- 0.22570 0.23003 0.23185 0.23346 0.23655 Eigenvalues --- 0.24074 0.24209 0.24615 0.24824 0.24978 Eigenvalues --- 0.25001 0.25216 0.25771 0.25986 0.26647 Eigenvalues --- 0.27753 0.29188 0.29598 0.30119 0.31120 Eigenvalues --- 0.32550 0.32922 0.33953 0.34550 0.34639 Eigenvalues --- 0.34703 0.34906 0.35015 0.35249 0.35484 Eigenvalues --- 0.35538 0.35569 0.35592 0.35613 0.35651 Eigenvalues --- 0.35910 0.36020 0.36060 0.36274 0.36518 Eigenvalues --- 0.38413 0.40488 0.40852 0.42495 0.42761 Eigenvalues --- 0.43221 0.43685 0.45971 0.46105 0.46830 Eigenvalues --- 0.47012 0.47288 0.47369 0.47849 0.47954 Eigenvalues --- 0.48499 0.48815 0.49831 0.51490 0.51925 Eigenvalues --- 0.52713 0.53198 0.54017 0.55810 0.59954 Eigenvalues --- 0.64510 0.66765 1.30870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.03920237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72316 0.27684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 -0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.443297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.926421 6.673790 2 9 0 -1.988848 10.819406 2.821675 3 9 0 2.368145 9.375476 -0.054394 4 8 0 1.084415 8.418266 4.470432 5 7 0 1.125786 11.197751 5.089107 6 7 0 2.143750 10.918678 5.934766 7 7 0 2.701443 12.623935 4.566408 8 7 0 -0.492436 7.381502 6.490007 9 7 0 3.769472 4.254685 11.989883 10 6 0 3.060372 11.797172 5.582691 11 6 0 1.479453 12.213716 4.284225 12 6 0 -0.101773 10.427960 5.116087 13 6 0 -0.055050 9.191344 4.179924 14 6 0 -1.351273 8.339414 4.374020 15 6 0 -1.369242 7.118143 3.444038 16 6 0 -1.478484 7.879640 5.803461 17 6 0 -2.193908 7.228556 8.034220 18 6 0 -0.874600 7.012624 7.765501 19 6 0 2.985457 4.722431 11.278449 20 6 0 0.120964 6.429658 8.682225 21 6 0 -0.114488 6.371203 10.060154 22 6 0 0.818227 5.809901 10.914099 23 6 0 2.013892 5.301719 10.397131 24 6 0 2.264385 5.361699 9.023635 25 6 0 1.322410 5.922178 8.177888 26 6 0 0.070071 9.649267 2.730205 27 6 0 1.179236 9.294619 1.966533 28 6 0 1.283829 9.733945 0.658678 29 6 0 0.321192 10.524506 0.058040 30 6 0 -0.790604 10.885547 0.808429 31 6 0 -0.892529 10.445724 2.114779 32 1 0 4.019168 11.848604 6.079449 33 1 0 0.823869 12.619184 3.527250 34 1 0 0.912123 7.972861 5.323126 35 1 0 -2.207683 8.975056 4.140856 36 1 0 -2.744179 7.002734 8.934822 37 1 0 -1.027570 6.781948 10.475298 38 1 0 0.628892 5.770700 11.980348 39 1 0 3.191626 4.967486 8.624426 40 1 0 1.511131 5.963294 7.112430 41 1 0 1.954117 8.677038 2.399295 42 1 0 0.441631 10.846937 -0.968923 43 1 0 -1.578956 11.502577 0.394473 44 1 0 -0.929809 11.080973 4.841725 45 1 0 -0.239747 10.104709 6.147104 46 1 0 -0.487262 6.499174 3.616923 47 1 0 -2.260357 6.514501 3.627475 48 1 0 -1.377489 7.428148 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918012 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647688 4.234244 4.799819 0.000000 5 N 5.482242 3.871090 5.596404 2.847807 0.000000 6 N 5.977747 5.174897 6.188850 3.085210 1.352506 7 N 7.665852 5.319703 5.658214 4.506843 2.188586 8 N 2.551354 5.245484 7.415393 2.764059 4.375491 9 N 9.341985 12.661352 13.162478 9.004836 10.139820 10 C 7.255120 5.837281 6.174182 4.069217 2.084599 11 C 6.630309 4.014009 5.260132 3.820493 1.343540 12 C 4.117959 2.996433 5.825985 2.421318 1.449209 13 C 4.045221 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994435 5.875232 2.438870 3.849319 15 C 3.697722 3.804024 5.594876 2.960446 5.057136 16 C 1.734535 4.218264 7.165790 2.938628 4.278129 17 C 1.718370 6.332999 9.531383 4.986320 5.953870 18 C 2.540023 6.338340 8.789153 4.083019 5.355364 19 C 8.187360 11.551357 12.266427 7.976356 9.148557 20 C 3.984786 7.620187 9.489794 4.756259 6.054327 21 C 4.699642 8.700306 10.839428 6.072300 7.038832 22 C 6.072252 9.922809 11.637156 6.956670 7.940658 23 C 6.758155 10.190895 11.222984 6.760366 7.982922 24 C 6.291549 9.291979 9.926318 5.609509 7.129967 25 C 4.977347 7.977236 8.988286 4.475748 6.116445 26 C 5.273672 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654524 3.657217 28 C 7.590325 4.070281 1.346371 4.037356 4.668661 29 C 7.836054 3.613990 2.350091 4.948531 5.139286 30 C 6.924173 2.343784 3.605895 4.797233 4.700450 31 C 5.610812 1.356928 4.059894 3.683476 3.672297 32 H 8.043568 6.911482 6.816616 4.792590 3.126666 33 H 6.810137 3.412977 5.072929 4.313373 2.133313 34 H 4.118319 4.772390 5.745002 0.977321 3.240421 35 H 2.847628 2.278103 6.220825 3.355078 4.117228 36 H 2.453610 7.246246 10.609984 6.049185 6.882174 37 H 4.423346 8.706497 11.363613 6.572400 7.290221 38 H 6.768850 10.780691 12.682840 7.975960 8.785726 39 H 7.115211 9.734177 9.768849 5.796886 7.455359 40 H 4.919327 7.364934 7.983785 3.631684 5.625111 41 H 6.569766 4.507230 2.584536 2.261184 3.778255 42 H 8.867653 4.502956 2.590950 5.991511 6.106625 43 H 7.360463 2.554612 4.506179 5.763676 5.426613 44 H 4.183694 2.295776 6.144689 3.359310 2.073718 45 H 3.538516 3.824739 6.766939 2.721897 2.044207 46 H 4.193556 4.642368 5.468549 2.623273 5.181300 47 H 3.433476 4.388080 6.569960 3.939848 5.961138 48 H 4.592863 3.471895 4.882124 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446278 6.433055 0.000000 9 N 9.149657 11.238016 7.628202 0.000000 10 C 1.317537 1.358380 5.739670 9.921897 0.000000 11 C 2.200613 1.319532 5.666049 11.312273 2.087780 12 C 2.439962 3.603120 3.364697 10.017231 3.477301 13 C 3.301193 4.419310 2.967039 9.999651 4.296970 14 C 4.615595 5.900732 2.476408 10.045317 5.734072 15 C 5.743597 6.938583 3.180578 10.374837 6.788861 16 C 4.730071 6.442858 1.300684 8.885558 5.999751 17 C 6.069595 8.068474 2.302822 7.749392 7.381714 18 C 5.264911 7.383027 1.381667 6.857042 6.568148 19 C 8.225382 10.371399 6.488110 1.157412 9.082909 20 C 5.638395 7.871968 2.467404 5.383559 6.859843 21 C 6.542018 8.786772 3.729543 4.825831 7.718067 22 C 7.256058 9.501091 4.874459 3.505118 8.324574 23 C 7.174942 9.385355 5.086530 2.591370 8.152599 24 C 6.358906 8.532172 4.254284 3.505622 7.340913 25 C 5.538159 7.736799 2.876149 4.827002 6.653655 26 C 4.022531 4.375432 4.426657 11.337050 4.657475 27 C 4.394853 4.490079 5.188095 11.514243 4.783100 28 C 5.475414 5.062807 6.534027 12.829532 5.626625 29 C 6.165468 5.513490 7.204906 13.912949 6.296392 30 C 5.906849 5.416529 6.681884 13.776340 6.201182 31 C 4.902548 4.865359 5.356506 12.553122 5.429387 32 H 2.098305 2.151006 6.362242 9.626172 1.081065 33 H 3.229542 2.145963 6.159863 12.257960 3.146822 34 H 3.250976 5.040513 1.919402 8.150762 4.394053 35 H 5.092224 6.131470 3.316625 10.936887 6.147815 36 H 6.944552 8.963020 3.345285 7.701482 8.241130 37 H 6.912760 9.107652 4.065511 5.629621 8.111803 38 H 8.083658 10.306735 5.830600 3.487353 9.119236 39 H 6.614303 8.679228 4.894438 3.488308 7.477566 40 H 5.132537 7.229330 2.532391 5.639946 6.226908 41 H 4.190521 4.564304 4.939429 10.715973 4.592717 42 H 7.110786 6.237337 8.277522 14.915193 7.119298 43 H 6.700322 6.081472 7.437697 14.683022 6.966186 44 H 3.266166 3.955062 4.073600 10.944295 4.121106 45 H 2.527587 4.182786 2.756319 9.188834 3.751504 46 H 5.641510 6.970083 3.005519 9.657327 6.672236 47 H 6.642027 7.926300 3.474382 10.554405 7.748525 48 H 6.090404 6.952462 4.187078 11.338873 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481671 17 C 7.239327 4.809231 4.825229 3.916771 4.664980 18 C 6.686719 4.391033 4.274908 3.672836 4.350959 19 C 10.358888 8.947556 8.922159 8.919693 9.277976 20 C 7.392106 5.362217 5.284752 4.937132 5.489384 21 C 8.368809 6.395407 6.521796 6.142931 6.775347 22 C 9.241282 7.469257 7.585900 7.340149 7.892929 23 C 9.242778 7.657924 7.619932 7.538553 7.942953 24 C 8.368289 6.821630 6.596021 6.599900 6.886237 25 C 7.400589 5.630719 5.344956 5.240326 5.575362 26 C 3.313266 2.515617 1.525463 2.537334 2.997961 27 C 3.739379 3.584012 2.536381 3.621034 3.662623 28 C 4.396830 4.719115 3.806072 4.763638 4.651821 29 C 4.696343 5.076619 4.348426 5.118540 5.091744 30 C 4.358710 4.386319 3.844262 4.417079 4.634069 31 C 3.668595 3.103782 2.557277 3.122685 3.614828 32 H 3.131498 4.464129 5.221922 6.638112 7.639215 33 H 1.080373 2.860539 3.598413 4.874905 5.922678 34 H 4.402956 2.664275 1.930553 2.481557 3.076710 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162197 5.770374 5.884767 4.952556 5.661491 37 H 8.609220 6.547645 6.810486 6.305242 7.047581 38 H 10.073044 8.327185 8.544892 8.268951 8.869991 39 H 8.618395 7.278166 6.937973 7.076282 7.229334 40 H 6.860577 5.149766 4.633877 4.619327 4.804927 41 H 4.035636 3.830584 2.733478 3.865117 3.816590 42 H 5.526366 6.123576 5.431235 6.168405 6.054535 43 H 4.998975 5.062659 4.689748 5.088638 5.344819 44 H 2.720010 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183528 46 H 6.080234 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027119 2.500925 3.716497 1.399122 22 C 5.973049 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933607 3.763201 2.452100 2.418957 25 C 4.161077 3.753899 2.487165 3.717338 1.398343 26 C 3.869691 6.254440 5.761814 10.288132 6.767202 27 C 4.877259 7.243172 6.561537 10.529916 7.377565 28 C 6.126794 8.530547 7.910204 11.865511 8.754877 29 C 6.576018 8.989352 8.553840 12.909685 9.549055 30 C 5.870179 8.219179 7.962879 12.722577 9.092996 31 C 4.531501 6.861744 6.611895 11.479012 7.764490 32 H 6.786237 7.985504 7.083674 8.881470 7.164873 33 H 5.739795 7.647132 7.230566 11.274408 8.085672 34 H 2.440167 4.189445 3.174843 7.094356 3.780338 35 H 2.120360 4.267169 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820199 2.742019 2.723897 4.581598 2.158321 38 H 6.858760 5.066110 4.644115 2.672999 3.401445 39 H 6.184530 5.870669 4.631904 2.673275 3.401508 40 H 3.784650 4.022176 2.686877 4.590108 2.148096 41 H 4.899687 7.145389 6.290316 9.774556 6.919998 42 H 7.639168 10.054617 9.629361 13.927626 10.618844 43 H 6.510985 8.775600 8.659552 13.611215 9.864638 44 H 3.387405 5.160531 5.010287 9.858589 6.122769 45 H 2.569726 3.956286 3.547286 8.105650 4.479169 46 H 2.769324 4.791362 4.198137 8.597417 5.102162 47 H 2.685116 4.464716 4.392232 9.448147 5.588236 48 H 3.436938 5.698733 5.407192 10.257780 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070644 9.025595 7.924994 6.718392 27 C 8.702114 9.608981 9.365623 8.151571 7.069285 28 C 10.082215 10.990385 10.724508 9.489496 8.430277 29 C 10.838912 11.846035 11.706389 10.526751 9.387001 30 C 10.316533 11.422569 11.444979 10.360284 9.132841 31 C 8.963038 10.091857 10.173761 9.140334 7.882240 32 H 7.933161 8.371726 8.094764 7.336718 6.840941 33 H 9.088268 10.046487 10.107261 9.217181 8.168652 34 H 5.104770 5.995514 5.839043 4.726579 3.538828 35 H 6.797029 8.065430 8.393812 7.543029 6.170838 36 H 2.929246 4.246308 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263459 9.056081 8.681113 7.414150 6.432763 42 H 11.915620 12.912001 12.743965 11.543895 10.425602 43 H 11.040881 12.198999 12.304973 11.266947 10.007014 44 H 7.076629 8.228824 8.539771 7.771830 6.543366 45 H 5.409872 6.502993 6.797818 6.086153 4.904894 46 H 6.455274 7.445010 7.325360 6.172354 4.940672 47 H 6.782673 7.941601 8.097425 7.135881 5.821797 48 H 7.837341 8.942437 8.944965 7.838055 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625822 5.612854 6.429511 7.189271 7.200349 33 H 3.166054 3.689832 4.094493 4.083598 3.606107 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094284 36 H 7.308996 8.318833 9.600985 10.029787 9.215800 37 H 8.331435 9.142352 10.508229 11.151017 10.504478 38 H 10.045930 10.630022 12.013178 12.838799 12.368848 39 H 8.148928 8.191540 9.476917 10.606735 10.581655 40 H 5.904824 6.139067 7.477994 8.484399 8.322680 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988216 4.920626 4.975772 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649043 4.727760 5.433465 5.217272 47 H 4.007836 4.724255 5.633811 5.956963 5.404928 48 H 2.671945 3.194769 3.927324 4.236443 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466176 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434559 5.024652 4.982096 0.000000 35 H 2.827982 7.126646 4.779800 3.483583 0.000000 36 H 7.861029 8.796503 8.574224 5.230109 5.211525 37 H 9.129062 8.394287 9.261562 5.632545 6.806435 38 H 11.022705 9.124445 10.880929 7.017716 8.931500 39 H 9.437527 7.383192 9.493996 5.012683 8.081804 40 H 7.130657 6.480291 7.591227 2.756589 5.632987 41 H 3.363420 5.278901 4.253265 3.182829 4.521330 42 H 3.383811 7.967538 4.847942 6.933366 6.052491 43 H 2.132504 7.986092 4.103007 6.554082 4.562789 44 H 2.800208 5.158835 2.677560 3.644835 2.561067 45 H 4.099032 4.602619 3.783848 2.559399 3.028848 46 H 4.242161 7.415412 6.259523 2.653519 3.060121 47 H 4.428738 8.596351 6.840297 3.881582 2.514094 48 H 3.069374 7.887892 5.750520 3.754537 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317016 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744388 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814968 10.099485 7.351493 5.456582 42 H 11.091053 12.233270 13.909956 11.582865 9.502740 43 H 9.723368 11.145017 13.113409 11.541144 9.239223 44 H 6.056188 7.087194 9.032634 8.286723 6.107776 45 H 4.864750 5.513136 7.318804 6.656013 4.598777 46 H 5.798905 6.885435 8.468964 6.399639 4.061935 47 H 5.351672 6.963044 8.869695 7.555587 5.164577 48 H 6.691892 8.110853 9.929645 8.105707 5.719932 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514111 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490851 6.387164 6.050621 4.763283 4.411685 47 H 4.893545 6.870052 5.983103 4.908914 4.829181 48 H 3.557995 5.131488 4.544766 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495221101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000003 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2948 930. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000134 0.000000666 0.000000245 2 9 0.000000350 0.000001114 0.000000683 3 9 -0.000000404 0.000000405 -0.000000070 4 8 -0.000000200 -0.000000014 -0.000000077 5 7 0.000000595 -0.000000123 0.000000591 6 7 0.000000828 -0.000000761 -0.000000069 7 7 0.000000961 -0.000000284 0.000000712 8 7 -0.000000122 0.000000084 -0.000000208 9 7 -0.000000433 -0.000002185 -0.000001112 10 6 0.000000997 -0.000000794 0.000000265 11 6 0.000001042 -0.000000292 0.000000300 12 6 0.000000472 0.000000270 0.000000415 13 6 0.000000126 0.000000309 0.000000152 14 6 -0.000000169 0.000000618 0.000000200 15 6 -0.000000597 0.000000830 -0.000000069 16 6 -0.000000367 0.000000609 -0.000000020 17 6 -0.000000116 0.000000305 0.000000085 18 6 -0.000000261 -0.000000112 0.000000021 19 6 -0.000000559 -0.000001669 -0.000001087 20 6 -0.000000201 -0.000000505 -0.000000342 21 6 -0.000000073 -0.000000694 -0.000000272 22 6 -0.000000071 -0.000001137 -0.000000564 23 6 -0.000000339 -0.000001369 -0.000000742 24 6 -0.000000492 -0.000001188 -0.000000676 25 6 -0.000000383 -0.000000773 -0.000000557 26 6 0.000000014 0.000000583 0.000000193 27 6 -0.000000235 0.000000412 0.000000080 28 6 -0.000000140 0.000000551 0.000000089 29 6 -0.000000063 0.000000955 0.000000353 30 6 0.000000112 0.000001147 0.000000550 31 6 0.000000223 0.000000891 0.000000508 32 1 0.000001001 -0.000001145 0.000000177 33 1 0.000000921 0.000000203 0.000000675 34 1 -0.000000145 -0.000000145 -0.000000166 35 1 -0.000000013 0.000000929 0.000000370 36 1 -0.000000029 0.000000240 0.000000070 37 1 0.000000061 -0.000000496 -0.000000161 38 1 -0.000000050 -0.000001243 -0.000000547 39 1 -0.000000671 -0.000001365 -0.000000954 40 1 -0.000000544 -0.000000620 -0.000000619 41 1 -0.000000305 0.000000091 -0.000000156 42 1 -0.000000065 0.000001104 0.000000382 43 1 0.000000266 0.000001437 0.000000733 44 1 0.000000657 0.000000452 0.000000604 45 1 0.000000521 0.000000052 0.000000334 46 1 -0.000000800 0.000000566 -0.000000274 47 1 -0.000000778 0.000001063 -0.000000061 48 1 -0.000000656 0.000001029 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002185 RMS 0.000000627 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 0.000000048 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 19 28 DE= -1.05D-11 DEPred=-6.44D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00263 0.00306 0.00414 0.00720 Eigenvalues --- 0.00841 0.01004 0.01321 0.01531 0.01651 Eigenvalues --- 0.01826 0.01927 0.02053 0.02124 0.02125 Eigenvalues --- 0.02177 0.02186 0.02214 0.02221 0.02230 Eigenvalues --- 0.02237 0.02239 0.02255 0.02264 0.02278 Eigenvalues --- 0.02294 0.02297 0.02302 0.02339 0.02428 Eigenvalues --- 0.02492 0.02527 0.02787 0.03262 0.04341 Eigenvalues --- 0.04696 0.04940 0.05143 0.05476 0.05524 Eigenvalues --- 0.05614 0.05988 0.06748 0.06917 0.07245 Eigenvalues --- 0.07508 0.08187 0.08556 0.09578 0.12830 Eigenvalues --- 0.15195 0.15479 0.15773 0.15966 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16070 0.16234 0.17274 0.17344 Eigenvalues --- 0.18865 0.19391 0.20550 0.21899 0.22033 Eigenvalues --- 0.22497 0.23001 0.23100 0.23318 0.23667 Eigenvalues --- 0.24098 0.24239 0.24595 0.24819 0.24975 Eigenvalues --- 0.25000 0.25204 0.25783 0.25963 0.26266 Eigenvalues --- 0.27834 0.29170 0.29622 0.30230 0.30985 Eigenvalues --- 0.32874 0.32936 0.33982 0.34564 0.34667 Eigenvalues --- 0.34705 0.34906 0.34992 0.35259 0.35481 Eigenvalues --- 0.35535 0.35567 0.35589 0.35604 0.35655 Eigenvalues --- 0.35921 0.36007 0.36064 0.36315 0.36539 Eigenvalues --- 0.38329 0.40393 0.40783 0.42461 0.42749 Eigenvalues --- 0.43300 0.43736 0.45815 0.46108 0.46824 Eigenvalues --- 0.47012 0.47278 0.47377 0.47783 0.48025 Eigenvalues --- 0.48500 0.48702 0.49859 0.51338 0.51921 Eigenvalues --- 0.52623 0.53160 0.54045 0.55778 0.59982 Eigenvalues --- 0.64407 0.66805 1.30919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.87850178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56934691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 0.00000 0.00000 1.85725 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91520 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 -0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 -0.00000 -0.00000 1.27169 D6 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83569 D7 -2.93454 0.00000 0.00000 -0.00000 -0.00000 -2.93454 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00001 0.00001 3.11833 D10 -0.00146 -0.00000 0.00000 -0.00001 -0.00001 -0.00146 D11 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00001 -0.00001 -3.11622 D13 0.03450 0.00000 0.00000 -0.00001 -0.00001 0.03449 D14 -1.55881 0.00000 0.00000 0.00003 0.00003 -1.55878 D15 2.58204 0.00000 0.00000 0.00003 0.00003 2.58206 D16 0.54245 0.00000 0.00000 0.00003 0.00003 0.54248 D17 1.55322 0.00000 0.00000 0.00003 0.00003 1.55325 D18 -0.58912 0.00000 0.00000 0.00003 0.00003 -0.58908 D19 -2.62870 0.00000 0.00000 0.00003 0.00003 -2.62867 D20 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12023 0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.92748 0.00000 0.00000 0.00001 0.00001 0.92749 D31 3.04252 0.00000 0.00000 0.00001 0.00001 3.04253 D32 -1.12207 -0.00000 0.00000 0.00001 0.00001 -1.12206 D33 3.05316 0.00000 0.00000 0.00001 0.00001 3.05317 D34 -1.11498 0.00000 0.00000 0.00001 0.00001 -1.11497 D35 1.00361 0.00000 0.00000 0.00001 0.00001 1.00362 D36 -1.13975 0.00000 0.00000 0.00001 0.00001 -1.13973 D37 0.97529 0.00000 0.00000 0.00001 0.00001 0.97530 D38 3.09389 -0.00000 0.00000 0.00001 0.00001 3.09390 D39 -1.05532 -0.00000 0.00000 0.00000 0.00000 -1.05531 D40 1.07456 0.00000 0.00000 0.00000 0.00000 1.07457 D41 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D42 3.11847 0.00000 0.00000 0.00000 0.00000 3.11847 D43 -1.03484 0.00000 0.00000 0.00000 0.00000 -1.03484 D44 1.03061 0.00000 0.00000 0.00000 0.00000 1.03061 D45 1.00825 -0.00000 0.00000 0.00000 0.00000 1.00825 D46 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D47 -1.07961 -0.00000 0.00000 0.00000 0.00000 -1.07961 D48 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D49 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D50 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 D51 -1.05846 -0.00000 0.00000 0.00000 0.00000 -1.05846 D52 -2.10662 -0.00000 0.00000 0.00000 0.00000 -2.10662 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00373 0.00000 0.00000 0.00000 0.00000 1.00373 D55 3.09775 0.00000 0.00000 0.00000 0.00000 3.09776 D56 -1.09494 0.00000 0.00000 0.00000 0.00000 -1.09493 D57 -1.14028 -0.00000 0.00000 0.00000 0.00000 -1.14027 D58 0.95375 -0.00000 0.00000 0.00000 0.00000 0.95376 D59 3.04425 -0.00000 0.00000 0.00000 0.00000 3.04425 D60 3.08035 0.00000 0.00000 0.00000 0.00000 3.08036 D61 -1.10880 0.00000 0.00000 0.00000 0.00000 -1.10880 D62 0.98169 0.00000 0.00000 0.00000 0.00000 0.98169 D63 2.38684 -0.00000 0.00000 -0.00000 -0.00000 2.38683 D64 -0.78613 -0.00000 0.00000 -0.00000 -0.00000 -0.78613 D65 -1.74344 0.00000 0.00000 -0.00000 -0.00000 -1.74344 D66 1.36678 -0.00000 0.00000 -0.00000 -0.00000 1.36678 D67 0.32611 0.00000 0.00000 -0.00000 -0.00000 0.32610 D68 -2.84686 -0.00000 0.00000 -0.00000 -0.00000 -2.84686 D69 -0.01250 0.00000 0.00000 0.00000 0.00000 -0.01250 D70 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D71 3.10690 -0.00000 0.00000 0.00000 0.00000 3.10690 D72 -0.02172 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84391 0.00000 0.00000 0.00001 0.00001 2.84391 D74 -0.29935 0.00000 0.00000 0.00000 0.00000 -0.29935 D75 -0.31130 0.00000 0.00000 0.00001 0.00001 -0.31130 D76 2.82863 -0.00000 0.00000 0.00001 0.00001 2.82863 D77 3.12969 -0.00000 0.00000 -0.00000 -0.00000 3.12969 D78 -0.02945 -0.00000 0.00000 -0.00000 -0.00000 -0.02945 D79 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D80 3.11379 0.00000 0.00000 0.00000 0.00000 3.11379 D81 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D82 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D83 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D84 3.14071 -0.00000 0.00000 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0.01496 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000018 0.000004 NO Predicted change in Energy=-1.435398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926429 6.673790 2 9 0 -1.988838 10.819408 2.821684 3 9 0 2.368141 9.375470 -0.054402 4 8 0 1.084422 8.418257 4.470429 5 7 0 1.125790 11.197755 5.089098 6 7 0 2.143777 10.918671 5.934726 7 7 0 2.701414 12.623977 4.566407 8 7 0 -0.492433 7.381499 6.490009 9 7 0 3.769456 4.254667 11.989892 10 6 0 3.060378 11.797190 5.582657 11 6 0 1.479426 12.213746 4.284236 12 6 0 -0.101762 10.427953 5.116090 13 6 0 -0.055041 9.191339 4.179924 14 6 0 -1.351266 8.339411 4.374020 15 6 0 -1.369237 7.118141 3.444038 16 6 0 -1.478479 7.879639 5.803461 17 6 0 -2.193905 7.228564 8.034221 18 6 0 -0.874598 7.012625 7.765503 19 6 0 2.985445 4.722417 11.278457 20 6 0 0.120963 6.429656 8.682229 21 6 0 -0.114493 6.371198 10.060157 22 6 0 0.818219 5.809893 10.914103 23 6 0 2.013884 5.301710 10.397138 24 6 0 2.264381 5.361693 9.023643 25 6 0 1.322409 5.922175 8.177894 26 6 0 0.070078 9.649265 2.730205 27 6 0 1.179239 9.294615 1.966529 28 6 0 1.283828 9.733942 0.658675 29 6 0 0.321190 10.524504 0.058040 30 6 0 -0.790602 10.885547 0.808433 31 6 0 -0.892523 10.445724 2.114784 32 1 0 4.019184 11.848622 6.079395 33 1 0 0.823818 12.619227 3.527288 34 1 0 0.912130 7.972853 5.323123 35 1 0 -2.207674 8.975055 4.140854 36 1 0 -2.744178 7.002747 8.934824 37 1 0 -1.027576 6.781944 10.475300 38 1 0 0.628881 5.770690 11.980351 39 1 0 3.191622 4.967477 8.624435 40 1 0 1.511133 5.963292 7.112436 41 1 0 1.954121 8.677032 2.399288 42 1 0 0.441625 10.846934 -0.968924 43 1 0 -1.578954 11.502578 0.394480 44 1 0 -0.929804 11.080961 4.841735 45 1 0 -0.239726 10.104699 6.147107 46 1 0 -0.487261 6.499168 3.616925 47 1 0 -2.260355 6.514502 3.627472 48 1 0 -1.377480 7.428146 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918002 0.000000 3 F 8.714980 5.416649 0.000000 4 O 4.647688 4.234243 4.799822 0.000000 5 N 5.482241 3.871075 5.596405 2.847818 0.000000 6 N 5.977763 5.174881 6.188817 3.085202 1.352506 7 N 7.665848 5.319679 5.658245 4.506879 2.188586 8 N 2.551354 5.245480 7.415398 2.764062 4.375501 9 N 9.341984 12.661351 13.162497 9.004844 10.139841 10 C 7.255131 5.837260 6.174168 4.069231 2.084599 11 C 6.630297 4.013987 5.260172 3.820528 1.343540 12 C 4.117953 2.996429 5.825987 2.421319 1.449210 13 C 4.045220 2.869668 4.882134 1.407276 2.499333 14 C 2.847135 2.994433 5.875230 2.438870 3.849320 15 C 3.697724 3.804026 5.594874 2.960443 5.057137 16 C 1.734535 4.218258 7.165790 2.938629 4.278133 17 C 1.718370 6.332990 9.531385 4.986323 5.953873 18 C 2.540022 6.338334 8.789159 4.083023 5.355372 19 C 8.187360 11.551355 12.266445 7.976363 9.148578 20 C 3.984786 7.620182 9.489803 4.756264 6.054340 21 C 4.699642 8.700301 10.839438 6.072306 7.038847 22 C 6.072251 9.922805 11.637169 6.956677 7.940676 23 C 6.758155 10.190892 11.222999 6.760373 7.982940 24 C 6.291549 9.291977 9.926333 5.609514 7.129983 25 C 4.977347 7.977232 8.988298 4.475752 6.116458 26 C 5.273669 2.369966 3.620787 2.360647 3.012761 27 C 6.427592 3.618424 2.346101 2.654526 3.657217 28 C 7.590322 4.070281 1.346371 4.037358 4.668659 29 C 7.836048 3.613990 2.350091 4.948533 5.139280 30 C 6.924165 2.343784 3.605895 4.797234 4.700439 31 C 5.610805 1.356928 4.059894 3.683476 3.672286 32 H 8.043586 6.911460 6.816589 4.792599 3.126666 33 H 6.810112 3.412955 5.073006 4.313418 2.133313 34 H 4.118321 4.772388 5.745005 0.977321 3.240433 35 H 2.847627 2.278100 6.220820 3.355077 4.117225 36 H 2.453609 7.246236 10.609987 6.049188 6.882176 37 H 4.423345 8.706491 11.363622 6.572407 7.290236 38 H 6.768849 10.780686 12.682853 7.975968 8.785745 39 H 7.115211 9.734176 9.768866 5.796890 7.455375 40 H 4.919327 7.364931 7.983796 3.631685 5.625121 41 H 6.569768 4.507229 2.584535 2.261187 3.778261 42 H 8.867646 4.502956 2.590950 5.991513 6.106619 43 H 7.360452 2.554612 4.506179 5.763677 5.426601 44 H 4.183674 2.295772 6.144697 3.359311 2.073716 45 H 3.538517 3.824741 6.766939 2.721894 2.044208 46 H 4.193557 4.642372 5.468553 2.623272 5.181307 47 H 3.433480 4.388078 6.569955 3.939846 5.961139 48 H 4.592865 3.471900 4.882117 3.367054 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446295 6.433077 0.000000 9 N 9.149689 11.238069 7.628203 0.000000 10 C 1.317537 1.358380 5.739694 9.921951 0.000000 11 C 2.200613 1.319532 5.666063 11.312308 2.087780 12 C 2.439963 3.603120 3.364693 10.017232 3.477301 13 C 3.301183 4.419323 2.967040 9.999655 4.296970 14 C 4.615594 5.900740 2.476408 10.045319 5.734076 15 C 5.743590 6.938598 3.180579 10.374838 6.788864 16 C 4.730083 6.442868 1.300684 8.885559 5.999765 17 C 6.069618 8.068480 2.302822 7.749391 7.381734 18 C 5.264935 7.383045 1.381667 6.857043 6.568175 19 C 8.225414 10.371449 6.488111 1.157412 9.082960 20 C 5.638423 7.871997 2.467405 5.383560 6.859878 21 C 6.542054 8.786801 3.729544 4.825830 7.718108 22 C 7.256095 9.501127 4.874460 3.505117 8.324621 23 C 7.174973 9.385399 5.086531 2.591370 8.152646 24 C 6.358928 8.532217 4.254285 3.505622 7.340955 25 C 5.538179 7.736837 2.876149 4.827002 6.653690 26 C 4.022509 4.375441 4.426658 11.337058 4.657463 27 C 4.394824 4.490104 5.188099 11.514256 4.783090 28 C 5.475383 5.062828 6.534030 12.829547 5.626609 29 C 6.165438 5.513495 7.204907 13.912961 6.296370 30 C 5.906823 5.416520 6.681883 13.776347 6.201158 31 C 4.902526 4.865349 5.356505 12.553127 5.429367 32 H 2.098306 2.151006 6.362270 9.626239 1.081065 33 H 3.229542 2.145963 6.159873 12.257990 3.146822 34 H 3.250978 5.040547 1.919406 8.150768 4.394073 35 H 5.092225 6.131466 3.316625 10.936889 6.147814 36 H 6.944578 8.963023 3.345285 7.701481 8.241152 37 H 6.912800 9.107675 4.065512 5.629620 8.111844 38 H 8.083700 10.306770 5.830601 3.487353 9.119286 39 H 6.614319 8.679279 4.894439 3.488308 7.477607 40 H 5.132546 7.229368 2.532390 5.639946 6.226938 41 H 4.190494 4.564343 4.939436 10.715990 4.592715 42 H 7.110756 6.237340 8.277523 14.915206 7.119274 43 H 6.700299 6.081452 7.437694 14.683027 6.966159 44 H 3.266171 3.955054 4.073589 10.944290 4.121105 45 H 2.527597 4.182784 2.756314 9.188827 3.751508 46 H 5.641504 6.970111 3.005519 9.657329 6.672247 47 H 6.642026 7.926312 3.474384 10.554408 7.748531 48 H 6.090389 6.952472 4.187078 11.338874 6.994742 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391226 1.551710 0.000000 14 C 4.799098 2.544392 1.563218 0.000000 15 C 5.897966 3.918814 2.562575 1.535152 0.000000 16 C 5.462758 2.976866 2.526381 1.506942 2.481671 17 C 7.239322 4.809225 4.825229 3.916771 4.664982 18 C 6.686726 4.391029 4.274909 3.672837 4.350961 19 C 10.358920 8.947556 8.922163 8.919695 9.277978 20 C 7.392121 5.362213 5.284753 4.937133 5.489386 21 C 8.368823 6.395406 6.521799 6.142932 6.775348 22 C 9.241302 7.469257 7.585903 7.340151 7.892931 23 C 9.242805 7.657923 7.619935 7.538555 7.942955 24 C 8.368319 6.821628 6.596023 6.599902 6.886239 25 C 7.400614 5.630714 5.344957 5.240326 5.575364 26 C 3.313282 2.515617 1.525462 2.537333 2.997961 27 C 3.739413 3.584013 2.536381 3.621033 3.662622 28 C 4.396861 4.719117 3.806072 4.763636 4.651818 29 C 4.696359 5.076621 4.348426 5.118537 5.091742 30 C 4.358710 4.386320 3.844261 4.417076 4.634067 31 C 3.668592 3.103781 2.557276 3.122683 3.614828 32 H 3.131498 4.464130 5.221920 6.638116 7.639217 33 H 1.080374 2.860537 3.598436 4.874912 5.922700 34 H 4.402986 2.664274 1.930552 2.481557 3.076708 35 H 4.909622 2.738040 2.163824 1.091717 2.153291 36 H 8.162188 5.770367 5.884766 4.952556 5.661494 37 H 8.609228 6.547645 6.810490 6.305243 7.047582 38 H 10.073062 8.327186 8.544896 8.268953 8.869992 39 H 8.618431 7.278163 6.937975 7.076284 7.229336 40 H 6.860605 5.149760 4.633877 4.619328 4.804930 41 H 4.035680 3.830586 2.733479 3.865118 3.816589 42 H 5.526382 6.123578 5.431235 6.168402 6.054532 43 H 4.998965 5.062659 4.689747 5.088635 5.344818 44 H 2.719999 1.089653 2.184921 2.812914 4.224998 45 H 3.297552 1.089277 2.176728 2.737809 4.183529 46 H 6.080260 4.222730 2.784163 2.169376 1.091283 47 H 6.848261 4.710690 3.511989 2.171191 1.091842 48 H 5.884089 4.244452 2.834368 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598329 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027118 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433958 2.792190 24 C 5.542439 4.933607 3.763202 2.452099 2.418957 25 C 4.161078 3.753899 2.487165 3.717338 1.398343 26 C 3.869690 6.254438 5.761814 10.288139 6.767204 27 C 4.877260 7.243173 6.561541 10.529928 7.377572 28 C 6.126794 8.530547 7.910207 11.865524 8.754883 29 C 6.576016 8.989349 8.553841 12.909695 9.549058 30 C 5.870176 8.219173 7.962877 12.722583 9.092996 31 C 4.531498 6.861739 6.611892 11.479015 7.764489 32 H 6.786255 7.985534 7.083709 8.881535 7.164919 33 H 5.739794 7.647114 7.230565 11.274434 8.085680 34 H 2.440169 4.189448 3.174848 7.094362 3.780343 35 H 2.120360 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820200 2.742017 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644115 2.672999 3.401445 39 H 6.184530 5.870670 4.631904 2.673275 3.401507 40 H 3.784650 4.022177 2.686877 4.590108 2.148096 41 H 4.899691 7.145394 6.290323 9.774572 6.920008 42 H 7.639165 10.054614 9.629361 13.927637 10.618848 43 H 6.510980 8.775592 8.659548 13.611219 9.864636 44 H 3.387392 5.160512 5.010272 9.858582 6.122756 45 H 2.569727 3.956283 3.547280 8.105643 4.479161 46 H 2.769323 4.791363 4.198138 8.597418 5.102163 47 H 2.685118 4.464722 4.392237 9.448151 5.588241 48 H 3.436938 5.698735 5.407193 10.257781 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031686 9.070649 9.025601 7.924999 6.718396 27 C 8.702121 9.608991 9.365633 8.151581 7.069293 28 C 10.082222 10.990394 10.724520 9.489507 8.430285 29 C 10.838916 11.846042 11.706397 10.526759 9.387007 30 C 10.316534 11.422572 11.444983 10.360288 9.132844 31 C 8.963037 10.091857 10.173764 9.140337 7.882241 32 H 7.933216 8.371787 8.094824 7.336769 6.840984 33 H 9.088271 10.046497 10.107282 9.217209 8.168674 34 H 5.104776 5.995521 5.839049 4.726583 3.538831 35 H 6.797030 8.065431 8.393813 7.543030 6.170839 36 H 2.929244 4.246306 5.260327 5.271300 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388173 2.140565 1.082823 41 H 8.263470 9.056094 8.681127 7.414164 6.432774 42 H 11.915625 12.912008 12.743974 11.543904 10.425609 43 H 11.040879 12.198999 12.304975 11.266950 10.007015 44 H 7.076618 8.228815 8.539762 7.771821 6.543355 45 H 5.409868 6.502988 6.797810 6.086142 4.904882 46 H 6.455274 7.445011 7.325361 6.172357 4.940674 47 H 6.782676 7.941605 8.097429 7.135886 5.821803 48 H 7.837342 8.942437 8.944966 7.838056 6.554906 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625805 5.612834 6.429483 7.189239 7.200319 33 H 3.166093 3.689897 4.094560 4.083648 3.606130 34 H 3.200411 3.617337 4.999667 5.880581 5.636090 35 H 2.762724 4.037449 4.989196 5.046318 4.094277 36 H 7.308994 8.318834 9.600985 10.029784 9.215793 37 H 8.331438 9.142359 10.508235 11.151020 10.504477 38 H 10.045935 10.630032 12.013188 12.838806 12.368850 39 H 8.148933 8.191551 9.476930 10.606745 10.581661 40 H 5.904827 6.139074 7.478002 8.484405 8.322682 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740087 3.988221 4.920633 4.975779 4.040432 45 H 3.461014 4.488534 5.708027 6.129242 5.423526 46 H 3.319639 3.649048 4.727765 5.433469 5.217275 47 H 4.007835 4.724253 5.633807 5.956957 5.404922 48 H 2.671943 3.194764 3.927317 4.236438 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466153 0.000000 33 H 3.108876 4.161423 0.000000 34 H 4.434558 5.024670 4.982130 0.000000 35 H 2.827977 7.126646 4.779791 3.483583 0.000000 36 H 7.861022 8.796536 8.574200 5.230113 5.211524 37 H 9.129061 8.394343 9.261555 5.632553 6.806436 38 H 11.022706 9.124511 10.880935 7.017723 8.931501 39 H 9.437530 7.383240 9.494034 5.012686 8.081805 40 H 7.130658 6.480324 7.591256 2.756589 5.632987 41 H 3.363420 5.278888 4.253336 3.182833 4.521329 42 H 3.383811 7.967503 4.847991 6.933367 6.052483 43 H 2.132504 7.986060 4.103012 6.554082 4.562782 44 H 2.800211 5.158836 2.677541 3.644831 2.561059 45 H 4.099033 4.602626 3.783838 2.559393 3.028856 46 H 4.242165 7.415420 6.259559 2.653517 3.060121 47 H 4.428735 8.596358 6.840309 3.881582 2.514092 48 H 3.069374 7.887883 5.750545 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282705 4.951728 4.298252 0.000000 40 H 4.744389 4.292328 4.950966 2.470188 0.000000 41 H 8.221343 8.814978 10.099498 7.351507 5.456592 42 H 11.091048 12.233273 13.909963 11.582877 9.502747 43 H 9.723359 11.145014 13.113409 11.541148 9.239224 44 H 6.056167 7.087183 9.032625 8.286716 6.107765 45 H 4.864746 5.513136 7.318801 6.656001 4.598763 46 H 5.798907 6.885435 8.468964 6.399641 4.061938 47 H 5.351678 6.963047 8.869698 7.555592 5.164584 48 H 6.691895 8.110854 9.929645 8.105709 5.719933 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.479001 5.974893 4.514115 0.000000 45 H 4.571362 7.187006 6.069622 1.770110 0.000000 46 H 3.490856 6.387168 6.050625 4.763280 4.411683 47 H 4.893544 6.870045 5.983097 4.908905 4.829184 48 H 3.557988 5.131483 4.544766 4.417722 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724517 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4487802920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000007 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 1319. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000254 0.000000705 0.000000239 2 9 0.000000155 0.000001207 0.000000618 3 9 -0.000000455 0.000000431 -0.000000016 4 8 -0.000000182 0.000000151 -0.000000250 5 7 0.000000783 -0.000000762 0.000000313 6 7 0.000000269 0.000000008 0.000000496 7 7 0.000001467 -0.000000858 0.000000171 8 7 -0.000000143 -0.000000046 -0.000000095 9 7 -0.000000461 -0.000002102 -0.000001154 10 6 0.000001071 -0.000000681 0.000000274 11 6 0.000000579 0.000000018 0.000000724 12 6 0.000000783 0.000000559 0.000000387 13 6 -0.000000034 0.000000134 0.000000330 14 6 -0.000000185 0.000000742 -0.000000005 15 6 -0.000000751 0.000000655 -0.000000157 16 6 -0.000000047 0.000000577 0.000000364 17 6 0.000000059 0.000000215 0.000000098 18 6 -0.000000094 0.000000034 -0.000000292 19 6 -0.000000299 -0.000001878 -0.000000870 20 6 -0.000000303 -0.000000541 -0.000000422 21 6 -0.000000074 -0.000000640 -0.000000294 22 6 -0.000000433 -0.000000985 -0.000000437 23 6 -0.000000300 -0.000001355 -0.000000773 24 6 -0.000000490 -0.000001157 -0.000001048 25 6 -0.000000496 -0.000000793 -0.000000583 26 6 0.000000232 0.000000507 0.000000172 27 6 -0.000000367 0.000000395 0.000000217 28 6 -0.000000093 0.000000591 -0.000000086 29 6 -0.000000052 0.000000938 0.000000464 30 6 0.000000035 0.000001146 0.000000596 31 6 0.000000397 0.000000897 0.000000294 32 1 0.000001008 -0.000001187 0.000000197 33 1 0.000000973 0.000000192 0.000000577 34 1 -0.000000164 -0.000000153 -0.000000127 35 1 -0.000000002 0.000000867 0.000000453 36 1 -0.000000082 0.000000223 0.000000077 37 1 0.000000089 -0.000000488 -0.000000143 38 1 -0.000000044 -0.000001225 -0.000000497 39 1 -0.000000602 -0.000001382 -0.000000962 40 1 -0.000000507 -0.000000632 -0.000000559 41 1 -0.000000281 0.000000068 -0.000000098 42 1 -0.000000042 0.000001109 0.000000384 43 1 0.000000264 0.000001442 0.000000742 44 1 0.000000712 0.000000407 0.000000713 45 1 0.000000505 -0.000000006 0.000000264 46 1 -0.000000753 0.000000583 -0.000000249 47 1 -0.000000730 0.000001077 -0.000000063 48 1 -0.000000660 0.000000994 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000133 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 19 29 DE= 1.41D-11 DEPred=-1.44D-11 R=-9.82D-01 Trust test=-9.82D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00289 0.00396 0.00408 0.00702 Eigenvalues --- 0.00899 0.01009 0.01330 0.01508 0.01650 Eigenvalues --- 0.01825 0.01927 0.02075 0.02125 0.02127 Eigenvalues --- 0.02177 0.02185 0.02214 0.02219 0.02231 Eigenvalues --- 0.02237 0.02243 0.02256 0.02265 0.02279 Eigenvalues --- 0.02289 0.02299 0.02300 0.02331 0.02437 Eigenvalues --- 0.02521 0.02548 0.02899 0.03404 0.04329 Eigenvalues --- 0.04801 0.04932 0.05182 0.05436 0.05516 Eigenvalues --- 0.05609 0.05981 0.06724 0.06915 0.07191 Eigenvalues --- 0.07354 0.08399 0.08554 0.09553 0.12725 Eigenvalues --- 0.15050 0.15518 0.15772 0.15963 0.15982 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16022 0.16071 0.16224 0.17215 0.17404 Eigenvalues --- 0.18626 0.19326 0.20649 0.22023 0.22081 Eigenvalues --- 0.22547 0.23012 0.23220 0.23395 0.23675 Eigenvalues --- 0.24061 0.24273 0.24639 0.24873 0.24979 Eigenvalues --- 0.25002 0.25291 0.25787 0.25956 0.26756 Eigenvalues --- 0.27853 0.29203 0.29607 0.30154 0.31090 Eigenvalues --- 0.32593 0.33013 0.33952 0.34551 0.34643 Eigenvalues --- 0.34703 0.34911 0.34991 0.35227 0.35486 Eigenvalues --- 0.35536 0.35569 0.35592 0.35611 0.35655 Eigenvalues --- 0.35919 0.35984 0.36073 0.36282 0.36604 Eigenvalues --- 0.38414 0.40435 0.40845 0.42569 0.42768 Eigenvalues --- 0.43318 0.43849 0.45750 0.46108 0.46802 Eigenvalues --- 0.46964 0.47300 0.47405 0.47836 0.47934 Eigenvalues --- 0.48482 0.48704 0.49733 0.51472 0.52006 Eigenvalues --- 0.52690 0.53106 0.54003 0.55775 0.59987 Eigenvalues --- 0.64593 0.66798 1.30817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.90232367D-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= 2.20920124D-03 Quartic linear search produced a step of -0.55330. 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 3.27780 0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95405 0.00000 -0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 -0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 0.00000 -0.00000 0.00000 0.00000 1.85725 A18 1.92684 -0.00000 0.00000 -0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91520 0.00000 -0.00000 0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 -0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 -0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 -0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 -0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 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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 0.000017 0.000004 NO Predicted change in Energy=-2.901650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978125 7.926450 6.673803 2 9 0 -1.988845 10.819397 2.821667 3 9 0 2.368159 9.375468 -0.054385 4 8 0 1.084421 8.418273 4.470442 5 7 0 1.125780 11.197770 5.089093 6 7 0 2.143760 10.918701 5.934734 7 7 0 2.701408 12.623985 4.566393 8 7 0 -0.492434 7.381504 6.490014 9 7 0 3.769454 4.254628 11.989870 10 6 0 3.060364 11.797214 5.582659 11 6 0 1.479421 12.213751 4.284220 12 6 0 -0.101772 10.427968 5.116086 13 6 0 -0.055044 9.191347 4.179929 14 6 0 -1.351266 8.339415 4.374026 15 6 0 -1.369230 7.118139 3.444050 16 6 0 -1.478479 7.879650 5.803469 17 6 0 -2.193901 7.228582 8.034233 18 6 0 -0.874597 7.012633 7.765509 19 6 0 2.985443 4.722386 11.278440 20 6 0 0.120964 6.429655 8.682230 21 6 0 -0.114486 6.371197 10.060159 22 6 0 0.818225 5.809882 10.914099 23 6 0 2.013883 5.301690 10.397127 24 6 0 2.264374 5.361673 9.023631 25 6 0 1.322403 5.922165 8.177888 26 6 0 0.070079 9.649265 2.730207 27 6 0 1.179246 9.294617 1.966539 28 6 0 1.283839 9.733937 0.658683 29 6 0 0.321200 10.524489 0.058038 30 6 0 -0.790599 10.885530 0.808423 31 6 0 -0.892524 10.445714 2.114776 32 1 0 4.019165 11.848653 6.079404 33 1 0 0.823820 12.619219 3.527260 34 1 0 0.912128 7.972867 5.323135 35 1 0 -2.207677 8.975054 4.140855 36 1 0 -2.744172 7.002767 8.934837 37 1 0 -1.027563 6.781949 10.475307 38 1 0 0.628892 5.770678 11.980349 39 1 0 3.191610 4.967451 8.624418 40 1 0 1.511122 5.963283 7.112430 41 1 0 1.954129 8.677042 2.399307 42 1 0 0.441639 10.846914 -0.968927 43 1 0 -1.578953 11.502554 0.394462 44 1 0 -0.929814 11.080972 4.841724 45 1 0 -0.239739 10.104721 6.147105 46 1 0 -0.487251 6.499172 3.616944 47 1 0 -2.260345 6.514497 3.627487 48 1 0 -1.377472 7.428138 2.397815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918004 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647685 4.234244 4.799819 0.000000 5 N 5.482233 3.871082 5.596397 2.847814 0.000000 6 N 5.977750 5.174889 6.188819 3.085206 1.352505 7 N 7.665840 5.319688 5.658224 4.506869 2.188586 8 N 2.551354 5.245486 7.415392 2.764061 4.375509 9 N 9.341984 12.661364 13.162474 9.004840 10.139869 10 C 7.255119 5.837269 6.174161 4.069228 2.084599 11 C 6.630292 4.013995 5.260152 3.820518 1.343540 12 C 4.117946 2.996435 5.825984 2.421319 1.449209 13 C 4.045216 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994433 5.875232 2.438870 3.849321 15 C 3.697731 3.804023 5.594878 2.960444 5.057137 16 C 1.734535 4.218261 7.165790 2.938628 4.278132 17 C 1.718370 6.332996 9.531383 4.986318 5.953871 18 C 2.540022 6.338341 8.789153 4.083019 5.355379 19 C 8.187360 11.551368 12.266424 7.976359 9.148604 20 C 3.984786 7.620191 9.489792 4.756260 6.054354 21 C 4.699643 8.700314 10.839427 6.072301 7.038860 22 C 6.072252 9.922819 11.637154 6.956672 7.940694 23 C 6.758155 10.190904 11.222981 6.760369 7.982964 24 C 6.291548 9.291985 9.926314 5.609512 7.130008 25 C 4.977346 7.977239 8.988283 4.475751 6.116479 26 C 5.273669 2.369966 3.620786 2.360646 3.012759 27 C 6.427592 3.618425 2.346101 2.654524 3.657211 28 C 7.590324 4.070281 1.346371 4.037356 4.668654 29 C 7.836051 3.613990 2.350091 4.948531 5.139277 30 C 6.924168 2.343784 3.605895 4.797233 4.700441 31 C 5.610807 1.356928 4.059894 3.683476 3.672289 32 H 8.043572 6.911469 6.816586 4.792598 3.126666 33 H 6.810111 3.412962 5.072976 4.313405 2.133313 34 H 4.118316 4.772391 5.745001 0.977321 3.240435 35 H 2.847628 2.278101 6.220824 3.355078 4.117227 36 H 2.453609 7.246242 10.609984 6.049183 6.882174 37 H 4.423348 8.706506 11.363613 6.572400 7.290244 38 H 6.768851 10.780703 12.682838 7.975962 8.785762 39 H 7.115209 9.734182 9.768844 5.796890 7.455404 40 H 4.919325 7.364934 7.983781 3.631687 5.625143 41 H 6.569767 4.507229 2.584536 2.261184 3.778251 42 H 8.867650 4.502956 2.590950 5.991511 6.106616 43 H 7.360457 2.554612 4.506179 5.763676 5.426605 44 H 4.183670 2.295779 6.144694 3.359310 2.073717 45 H 3.538507 3.824745 6.766936 2.721894 2.044208 46 H 4.193563 4.642369 5.468555 2.623273 5.181304 47 H 3.433491 4.388076 6.569961 3.939847 5.961139 48 H 4.592873 3.471896 4.882124 3.367056 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446304 6.433083 0.000000 9 N 9.149723 11.238099 7.628202 0.000000 10 C 1.317537 1.358380 5.739700 9.921984 0.000000 11 C 2.200613 1.319532 5.666070 11.312335 2.087780 12 C 2.439962 3.603119 3.364705 10.017256 3.477301 13 C 3.301187 4.419320 2.967041 9.999658 4.296971 14 C 4.615596 5.900738 2.476407 10.045314 5.734077 15 C 5.743594 6.938594 3.180570 10.374816 6.788865 16 C 4.730082 6.442866 1.300684 8.885558 5.999763 17 C 6.069611 8.068478 2.302822 7.749392 7.381728 18 C 5.264939 7.383050 1.381667 6.857042 6.568178 19 C 8.225445 10.371476 6.488109 1.157412 9.082991 20 C 5.638437 7.872009 2.467404 5.383559 6.859891 21 C 6.542063 8.786813 3.729544 4.825831 7.718117 22 C 7.256111 9.501145 4.874460 3.505118 8.324637 23 C 7.175001 9.385423 5.086530 2.591370 8.152672 24 C 6.358962 8.532242 4.254283 3.505622 7.340986 25 C 5.538207 7.736856 2.876147 4.827002 6.653714 26 C 4.022514 4.375435 4.426658 11.337056 4.657464 27 C 4.394827 4.490089 5.188095 11.514244 4.783086 28 C 5.475386 5.062813 6.534027 12.829533 5.626606 29 C 6.165443 5.513486 7.204906 13.912952 6.296370 30 C 5.906830 5.416519 6.681884 13.776346 6.201162 31 C 4.902532 4.865351 5.356507 12.553130 5.429373 32 H 2.098305 2.151006 6.362275 9.626275 1.081065 33 H 3.229542 2.145963 6.159879 12.258015 3.146822 34 H 3.250986 5.040543 1.919403 8.150765 4.394075 35 H 5.092226 6.131468 3.316626 10.936890 6.147816 36 H 6.944569 8.963021 3.345285 7.701482 8.241144 37 H 6.912800 9.107682 4.065513 5.629621 8.111845 38 H 8.083713 10.306788 5.830601 3.487353 9.119299 39 H 6.614360 8.679307 4.894437 3.488307 7.477646 40 H 5.132579 7.229387 2.532387 5.639946 6.226965 41 H 4.190494 4.564323 4.939430 10.715972 4.592707 42 H 7.110760 6.237331 8.277521 14.915194 7.119275 43 H 6.700305 6.081456 7.437696 14.683030 6.966166 44 H 3.266169 3.955056 4.073601 10.944318 4.121105 45 H 2.527594 4.182784 2.756330 9.188859 3.751507 46 H 5.641508 6.970103 3.005506 9.657298 6.672245 47 H 6.642028 7.926309 3.474373 10.554380 7.748531 48 H 6.090394 6.952468 4.187070 11.338851 6.994744 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391222 1.551710 0.000000 14 C 4.799097 2.544394 1.563219 0.000000 15 C 5.897962 3.918816 2.562575 1.535153 0.000000 16 C 5.462757 2.976868 2.526380 1.506942 2.481671 17 C 7.239323 4.809226 4.825227 3.916771 4.664982 18 C 6.686733 4.391038 4.274909 3.672836 4.350954 19 C 10.358946 8.947579 8.922166 8.919691 9.277956 20 C 7.392135 5.362229 5.284755 4.937131 5.489372 21 C 8.368837 6.395421 6.521801 6.142932 6.775337 22 C 9.241321 7.469275 7.585905 7.340149 7.892916 23 C 9.242828 7.657945 7.619938 7.538551 7.942935 24 C 8.368341 6.821649 6.596026 6.599897 6.886216 25 C 7.400632 5.630734 5.344959 5.240322 5.575344 26 C 3.313275 2.515617 1.525463 2.537334 2.997962 27 C 3.739397 3.584011 2.536381 3.621035 3.662625 28 C 4.396846 4.719114 3.806072 4.763638 4.651822 29 C 4.696349 5.076620 4.348426 5.118539 5.091744 30 C 4.358708 4.386321 3.844262 4.417078 4.634067 31 C 3.668592 3.103783 2.557277 3.122683 3.614827 32 H 3.131498 4.464129 5.221922 6.638117 7.639218 33 H 1.080374 2.860537 3.598429 4.874909 5.922692 34 H 4.402983 2.664279 1.930553 2.481555 3.076704 35 H 4.909624 2.738042 2.163825 1.091717 2.153292 36 H 8.162189 5.770368 5.884764 4.952556 5.661494 37 H 8.609239 6.547656 6.810490 6.305245 7.047576 38 H 10.073082 8.327203 8.544899 8.268953 8.869979 39 H 8.618455 7.278187 6.937978 7.076277 7.229310 40 H 6.860621 5.149779 4.633879 4.619321 4.804906 41 H 4.035660 3.830582 2.733478 3.865119 3.816593 42 H 5.526372 6.123577 5.431235 6.168404 6.054534 43 H 4.998967 5.062661 4.689748 5.088636 5.344817 44 H 2.720003 1.089653 2.184921 2.812916 4.225000 45 H 3.297553 1.089277 2.176729 2.737811 4.183531 46 H 6.080252 4.222731 2.784163 2.169376 1.091283 47 H 6.848258 4.710692 3.511989 2.171191 1.091842 48 H 5.884084 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717554 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452099 2.418957 25 C 4.161076 3.753899 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761814 10.288137 6.767204 27 C 4.877259 7.243171 6.561537 10.529916 7.377565 28 C 6.126794 8.530546 7.910203 11.865511 8.754876 29 C 6.576017 8.989350 8.553840 12.909687 9.549054 30 C 5.870177 8.219176 7.962879 12.722583 9.092998 31 C 4.531499 6.861741 6.611895 11.479018 7.764492 32 H 6.786252 7.985525 7.083710 8.881567 7.164929 33 H 5.739793 7.647119 7.230573 11.274458 8.085693 34 H 2.440166 4.189442 3.174843 7.094359 3.780339 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205162 6.597053 2.932793 37 H 4.820202 2.742019 2.723898 4.581598 2.158321 38 H 6.858762 5.066110 4.644115 2.673000 3.401445 39 H 6.184528 5.870670 4.631904 2.673275 3.401508 40 H 3.784647 4.022176 2.686876 4.590108 2.148096 41 H 4.899689 7.145389 6.290316 9.774555 6.919997 42 H 7.639166 10.054615 9.629360 13.927627 10.618844 43 H 6.510982 8.775597 8.659552 13.611222 9.864639 44 H 3.387396 5.160517 5.010284 9.858609 6.122774 45 H 2.569729 3.956284 3.547293 8.105673 4.479182 46 H 2.769322 4.791361 4.198128 8.597389 5.102145 47 H 2.685117 4.464722 4.392228 9.448124 5.588225 48 H 3.436938 5.698735 5.407187 10.257759 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031686 9.070649 9.025599 7.924996 6.718393 27 C 8.702115 9.608983 9.365623 8.151570 7.069284 28 C 10.082216 10.990385 10.724508 9.489494 8.430275 29 C 10.838915 11.846038 11.706390 10.526750 9.386999 30 C 10.316538 11.422575 11.444983 10.360285 9.132841 31 C 8.963043 10.091863 10.173767 9.140338 7.882241 32 H 7.933221 8.371801 8.094851 7.336803 6.841010 33 H 9.088288 10.046517 10.107303 9.217227 8.168688 34 H 5.104770 5.995516 5.839046 4.726583 3.538830 35 H 6.797034 8.065435 8.393814 7.543028 6.170837 36 H 2.929246 4.246308 5.260328 5.271301 4.275244 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263458 9.056079 8.681112 7.414148 6.432761 42 H 11.915622 12.912004 12.743966 11.543893 10.425599 43 H 11.040887 12.199006 12.304979 11.266949 10.007014 44 H 7.076638 8.228838 8.539787 7.771845 6.543375 45 H 5.409887 6.503012 6.797839 6.086172 4.904910 46 H 6.455258 7.444990 7.325335 6.172327 4.940647 47 H 6.782663 7.941587 8.097405 7.135858 5.821777 48 H 7.837332 8.942424 8.944947 7.838033 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625808 5.612833 6.429483 7.189242 7.200326 33 H 3.166078 3.689872 4.094534 4.083628 3.606120 34 H 3.200410 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037452 4.989200 5.046322 4.094281 36 H 7.308994 8.318832 9.600984 10.029785 9.215797 37 H 8.331440 9.142354 10.508231 11.151021 10.504484 38 H 10.045935 10.630024 12.013180 12.838804 12.368856 39 H 8.148930 8.191540 9.476914 10.606733 10.581655 40 H 5.904823 6.139065 7.477990 8.484395 8.322676 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740087 3.988219 4.920631 4.975778 4.040433 45 H 3.461014 4.488532 5.708025 6.129241 5.423527 46 H 3.319638 3.649049 4.727766 5.433468 5.217274 47 H 4.007836 4.724256 5.633811 5.956960 5.404924 48 H 2.671945 3.194769 3.927323 4.236441 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466159 0.000000 33 H 3.108870 4.161424 0.000000 34 H 4.434558 5.024673 4.982124 0.000000 35 H 2.827980 7.126648 4.779793 3.483582 0.000000 36 H 7.861026 8.796524 8.574206 5.230107 5.211526 37 H 9.129069 8.394338 9.261572 5.632545 6.806442 38 H 11.022713 9.124521 10.880957 7.017717 8.931506 39 H 9.437529 7.383284 9.494051 5.012688 8.081802 40 H 7.130656 6.480355 7.591266 2.756592 5.632982 41 H 3.363420 5.278883 4.253309 3.182828 4.521331 42 H 3.383811 7.967506 4.847971 6.933365 6.052488 43 H 2.132504 7.986068 4.103009 6.554082 4.562786 44 H 2.800213 5.158835 2.677547 3.644835 2.561063 45 H 4.099035 4.602623 3.783841 2.559400 3.028856 46 H 4.242163 7.415419 6.259547 2.653512 3.060121 47 H 4.428735 8.596358 6.840304 3.881578 2.514092 48 H 3.069373 7.887886 5.750535 3.754529 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282705 4.951729 4.298252 0.000000 40 H 4.744389 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814967 10.099483 7.351492 5.456580 42 H 11.091051 12.233274 13.909960 11.582862 9.502735 43 H 9.723365 11.145025 13.113419 11.541144 9.239219 44 H 6.056172 7.087200 9.032649 8.286739 6.107783 45 H 4.864746 5.513149 7.318823 6.656033 4.598791 46 H 5.798905 6.885423 8.468944 6.399608 4.061908 47 H 5.351679 6.963040 8.869682 7.555560 5.164555 48 H 6.691896 8.110849 9.929633 8.105682 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974892 4.514117 0.000000 45 H 4.571358 7.187005 6.069624 1.770110 0.000000 46 H 3.490858 6.387167 6.050622 4.763281 4.411685 47 H 4.893548 6.870049 5.983097 4.908908 4.829186 48 H 3.557995 5.131486 4.544764 4.417724 4.745072 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4486771704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000020 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000017 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000007 0.000000671 0.000000248 2 9 0.000000435 0.000001105 0.000000675 3 9 -0.000000362 0.000000371 -0.000000119 4 8 -0.000000063 -0.000000081 -0.000000057 5 7 0.000000647 0.000000096 0.000000392 6 7 0.000000856 -0.000000639 0.000000395 7 7 0.000000985 -0.000000579 0.000000459 8 7 -0.000000215 0.000000185 -0.000000158 9 7 -0.000000439 -0.000002082 -0.000001093 10 6 0.000000899 -0.000000817 0.000000232 11 6 0.000001010 -0.000000135 0.000000437 12 6 0.000000418 -0.000000015 0.000000299 13 6 -0.000000049 0.000000411 0.000000090 14 6 -0.000000080 0.000000744 0.000000272 15 6 -0.000000642 0.000000869 -0.000000010 16 6 -0.000000143 0.000000354 0.000000039 17 6 -0.000000151 0.000000177 -0.000000010 18 6 -0.000000213 -0.000000064 -0.000000027 19 6 -0.000000565 -0.000001741 -0.000001114 20 6 -0.000000237 -0.000000522 -0.000000307 21 6 -0.000000092 -0.000000699 -0.000000304 22 6 -0.000000008 -0.000001176 -0.000000599 23 6 -0.000000333 -0.000001332 -0.000000713 24 6 -0.000000509 -0.000001150 -0.000000636 25 6 -0.000000366 -0.000000817 -0.000000589 26 6 -0.000000064 0.000000528 0.000000216 27 6 -0.000000107 0.000000318 -0.000000032 28 6 -0.000000268 0.000000590 0.000000180 29 6 0.000000004 0.000000968 0.000000302 30 6 0.000000200 0.000001164 0.000000535 31 6 0.000000031 0.000001005 0.000000544 32 1 0.000001018 -0.000001166 0.000000146 33 1 0.000000940 0.000000229 0.000000700 34 1 -0.000000168 -0.000000135 -0.000000185 35 1 -0.000000016 0.000001004 0.000000358 36 1 -0.000000014 0.000000264 0.000000089 37 1 0.000000050 -0.000000506 -0.000000163 38 1 -0.000000053 -0.000001230 -0.000000528 39 1 -0.000000654 -0.000001331 -0.000000951 40 1 -0.000000538 -0.000000605 -0.000000601 41 1 -0.000000327 0.000000068 -0.000000183 42 1 -0.000000074 0.000001111 0.000000414 43 1 0.000000280 0.000001457 0.000000755 44 1 0.000000663 0.000000544 0.000000612 45 1 0.000000537 -0.000000044 0.000000347 46 1 -0.000000778 0.000000556 -0.000000283 47 1 -0.000000776 0.000001049 -0.000000051 48 1 -0.000000663 0.000001027 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000071 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 19 30 DE= -1.73D-11 DEPred=-2.90D-11 R= 5.96D-01 Trust test= 5.96D-01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00257 0.00309 0.00428 0.00732 Eigenvalues --- 0.00841 0.00999 0.01304 0.01571 0.01641 Eigenvalues --- 0.01845 0.01924 0.02018 0.02122 0.02125 Eigenvalues --- 0.02176 0.02185 0.02214 0.02220 0.02227 Eigenvalues --- 0.02237 0.02239 0.02257 0.02264 0.02276 Eigenvalues --- 0.02290 0.02298 0.02308 0.02355 0.02459 Eigenvalues --- 0.02472 0.02522 0.02875 0.03288 0.04384 Eigenvalues --- 0.04769 0.04931 0.05154 0.05451 0.05529 Eigenvalues --- 0.05611 0.05979 0.06739 0.06943 0.07430 Eigenvalues --- 0.07541 0.08293 0.08549 0.09578 0.12842 Eigenvalues --- 0.15142 0.15423 0.15788 0.15972 0.15991 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16014 Eigenvalues --- 0.16022 0.16069 0.16223 0.17323 0.17373 Eigenvalues --- 0.18687 0.19414 0.20933 0.21993 0.22030 Eigenvalues --- 0.22773 0.23033 0.23120 0.23378 0.23686 Eigenvalues --- 0.24131 0.24463 0.24650 0.24840 0.24981 Eigenvalues --- 0.25008 0.25216 0.25782 0.25980 0.26394 Eigenvalues --- 0.28011 0.29195 0.29564 0.30267 0.30982 Eigenvalues --- 0.32677 0.32897 0.33926 0.34554 0.34656 Eigenvalues --- 0.34705 0.34922 0.34946 0.35189 0.35480 Eigenvalues --- 0.35533 0.35566 0.35588 0.35605 0.35661 Eigenvalues --- 0.35918 0.35956 0.36078 0.36265 0.36680 Eigenvalues --- 0.38358 0.40503 0.40769 0.42460 0.42736 Eigenvalues --- 0.43333 0.43807 0.45666 0.46110 0.46824 Eigenvalues --- 0.47054 0.47246 0.47353 0.47799 0.48022 Eigenvalues --- 0.48464 0.48641 0.49724 0.51487 0.51940 Eigenvalues --- 0.52620 0.53123 0.54055 0.55812 0.60003 Eigenvalues --- 0.64478 0.66823 1.30923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.45042124D-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: 0.76315 0.23685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 -0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 -0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 -0.00000 0.00000 -0.00000 1.89723 A17 1.85725 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 0.000255 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.290716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978149 7.926369 6.673767 2 9 0 -1.988839 10.819426 2.821694 3 9 0 2.368124 9.375475 -0.054409 4 8 0 1.084408 8.418248 4.470420 5 7 0 1.125800 11.197727 5.089117 6 7 0 2.143759 10.918639 5.934778 7 7 0 2.701476 12.623892 4.566426 8 7 0 -0.492438 7.381503 6.490003 9 7 0 3.769492 4.254763 11.989905 10 6 0 3.060393 11.797123 5.582707 11 6 0 1.479483 12.213687 4.284238 12 6 0 -0.101766 10.427946 5.116091 13 6 0 -0.055052 9.191336 4.179920 14 6 0 -1.351280 8.339414 4.374015 15 6 0 -1.369264 7.118153 3.444020 16 6 0 -1.478490 7.879625 5.803451 17 6 0 -2.193921 7.228510 8.034199 18 6 0 -0.874606 7.012608 7.765490 19 6 0 2.985472 4.722491 11.278466 20 6 0 0.120963 6.429660 8.682221 21 6 0 -0.114497 6.371200 10.060148 22 6 0 0.818224 5.809917 10.914100 23 6 0 2.013902 5.301759 10.397141 24 6 0 2.264403 5.361744 9.023647 25 6 0 1.322422 5.922204 8.177892 26 6 0 0.070067 9.649268 2.730204 27 6 0 1.179224 9.294614 1.966523 28 6 0 1.283814 9.733950 0.658672 29 6 0 0.321183 10.524526 0.058045 30 6 0 -0.790606 10.885572 0.808442 31 6 0 -0.892528 10.445739 2.114790 32 1 0 4.019187 11.848542 6.079468 33 1 0 0.823906 12.619166 3.527262 34 1 0 0.912119 7.972848 5.323117 35 1 0 -2.207686 8.975066 4.140860 36 1 0 -2.744195 7.002672 8.934795 37 1 0 -1.027590 6.781927 10.475287 38 1 0 0.628883 5.770713 11.980347 39 1 0 3.191654 4.967548 8.624443 40 1 0 1.511150 5.963323 7.112436 41 1 0 1.954102 8.677022 2.399276 42 1 0 0.441619 10.846963 -0.968917 43 1 0 -1.578953 11.502613 0.394495 44 1 0 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6.333004 9.531384 4.986325 5.953884 18 C 2.540023 6.338336 8.789156 4.083019 5.355354 19 C 8.187360 11.551337 12.266435 7.976349 9.148502 20 C 3.984787 7.620177 9.489798 4.756257 6.054301 21 C 4.699642 8.700293 10.839435 6.072301 7.038810 22 C 6.072252 9.922793 11.637164 6.956669 7.940625 23 C 6.758155 10.190877 11.222991 6.760360 7.982873 24 C 6.291549 9.291964 9.926324 5.609499 7.129911 25 C 4.977347 7.977224 8.988290 4.475738 6.116399 26 C 5.273679 2.369966 3.620787 2.360647 3.012768 27 C 6.427596 3.618424 2.346101 2.654526 3.657224 28 C 7.590326 4.070281 1.346371 4.037358 4.668667 29 C 7.836057 3.613990 2.350091 4.948533 5.139290 30 C 6.924179 2.343784 3.605895 4.797234 4.700450 31 C 5.610821 1.356928 4.059894 3.683476 3.672296 32 H 8.043591 6.911480 6.816635 4.792586 3.126667 33 H 6.810173 3.412979 5.072919 4.313366 2.133313 34 H 4.118325 4.772388 5.745007 0.977321 3.240410 35 H 2.847629 2.278104 6.220824 3.355077 4.117226 36 H 2.453610 7.246253 10.609986 6.049190 6.882194 37 H 4.423345 8.706485 11.363620 6.572405 7.290213 38 H 6.768850 10.780673 12.682848 7.975961 8.785696 39 H 7.115211 9.734161 9.768854 5.796871 7.455294 40 H 4.919328 7.364925 7.983787 3.631667 5.625059 41 H 6.569768 4.507229 2.584535 2.261188 3.778264 42 H 8.867655 4.502956 2.590950 5.991513 6.106629 43 H 7.360470 2.554612 4.506179 5.763677 5.426613 44 H 4.183732 2.295762 6.144684 3.359311 2.073717 45 H 3.538547 3.824727 6.766943 2.721902 2.044207 46 H 4.193533 4.642369 5.468547 2.623279 5.181304 47 H 3.433444 4.388076 6.569953 3.939851 5.961137 48 H 4.592846 3.471894 4.882116 3.367061 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446250 6.433030 0.000000 9 N 9.149580 11.237928 7.628203 0.000000 10 C 1.317537 1.358380 5.739642 9.921804 0.000000 11 C 2.200613 1.319532 5.666029 11.312203 2.087780 12 C 2.439961 3.603120 3.364681 10.017193 3.477301 13 C 3.301193 4.419307 2.967033 9.999638 4.296968 14 C 4.615591 5.900729 2.476410 10.045320 5.734068 15 C 5.743597 6.938579 3.180596 10.374872 6.788859 16 C 4.730068 6.442858 1.300683 8.885559 5.999747 17 C 6.069603 8.068488 2.302822 7.749392 7.381723 18 C 5.264895 7.383013 1.381667 6.857043 6.568130 19 C 8.225310 10.371319 6.488111 1.157412 9.082823 20 C 5.638358 7.871933 2.467405 5.383560 6.859802 21 C 6.541988 8.786743 3.729543 4.825831 7.718033 22 C 7.256013 9.501045 4.874459 3.505117 8.324524 23 C 7.174878 9.385287 5.086531 2.591370 8.152524 24 C 6.358832 8.532095 4.254286 3.505622 7.340829 25 C 5.538097 7.736737 2.876151 4.827002 6.653585 26 C 4.022536 4.375433 4.426653 11.337041 4.657478 27 C 4.394864 4.490082 5.188094 11.514242 4.783109 28 C 5.475426 5.062812 6.534027 12.829533 5.626636 29 C 6.165477 5.513496 7.204905 13.912945 6.296402 30 C 5.906853 5.416533 6.681881 13.776329 6.201187 31 C 4.902549 4.865361 5.356501 12.553108 5.429390 32 H 2.098306 2.151006 6.362213 9.626064 1.081066 33 H 3.229542 2.145963 6.159847 12.257898 3.146822 34 H 3.250961 5.040495 1.919399 8.150754 4.394035 35 H 5.092219 6.131469 3.316623 10.936884 6.147811 36 H 6.944566 8.963041 3.345285 7.701482 8.241146 37 H 6.912746 9.107641 4.065509 5.629621 8.111789 38 H 8.083619 10.306694 5.830599 3.487352 9.119191 39 H 6.614217 8.679135 4.894441 3.488308 7.477464 40 H 5.132468 7.229261 2.532394 5.639946 6.226832 41 H 4.190536 4.564306 4.939431 10.715978 4.592727 42 H 7.110796 6.237343 8.277522 14.915191 7.119309 43 H 6.700324 6.081476 7.437693 14.683008 6.966191 44 H 3.266166 3.955064 4.073590 10.944259 4.121106 45 H 2.527585 4.182787 2.756300 9.188795 3.751503 46 H 5.641514 6.970081 3.005540 9.657372 6.672237 47 H 6.642027 7.926297 3.474406 10.554456 7.748523 48 H 6.090403 6.952456 4.187092 11.338907 6.994744 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391208 1.551710 0.000000 14 C 4.799091 2.544392 1.563218 0.000000 15 C 5.897949 3.918814 2.562575 1.535152 0.000000 16 C 5.462756 2.976873 2.526383 1.506942 2.481670 17 C 7.239343 4.809247 4.825236 3.916771 4.664974 18 C 6.686710 4.391029 4.274908 3.672838 4.350969 19 C 10.358825 8.947520 8.922147 8.919697 9.278010 20 C 7.392078 5.362200 5.284747 4.937135 5.489404 21 C 8.368786 6.395394 6.521793 6.142932 6.775362 22 C 9.241245 7.469236 7.585893 7.340150 7.892951 23 C 9.242723 7.657893 7.619922 7.538556 7.942983 24 C 8.368228 6.821595 6.596009 6.599906 6.886272 25 C 7.400539 5.630689 5.344945 5.240331 5.575394 26 C 3.313265 2.515616 1.525462 2.537333 2.997958 27 C 3.739378 3.584014 2.536382 3.621032 3.662619 28 C 4.396829 4.719115 3.806072 4.763636 4.651815 29 C 4.696343 5.076617 4.348426 5.118539 5.091740 30 C 4.358710 4.386315 3.844261 4.417079 4.634065 31 C 3.668594 3.103777 2.557276 3.122684 3.614825 32 H 3.131498 4.464129 5.221921 6.638108 7.639214 33 H 1.080374 2.860540 3.598410 4.874905 5.922675 34 H 4.402941 2.664269 1.930552 2.481560 3.076723 35 H 4.909628 2.738035 2.163824 1.091717 2.153291 36 H 8.162219 5.770393 5.884775 4.952556 5.661483 37 H 8.609212 6.547640 6.810486 6.305241 7.047588 38 H 10.073011 8.327166 8.544887 8.268952 8.870010 39 H 8.618321 7.278125 6.937959 7.076289 7.229375 40 H 6.860522 5.149733 4.633865 4.619335 4.804965 41 H 4.035634 3.830589 2.733480 3.865116 3.816586 42 H 5.526367 6.123574 5.431235 6.168404 6.054530 43 H 4.998975 5.062653 4.689746 5.088638 5.344816 44 H 2.720012 1.089653 2.184921 2.812922 4.225001 45 H 3.297558 1.089277 2.176729 2.737803 4.183527 46 H 6.080233 4.222733 2.784164 2.169376 1.091283 47 H 6.848249 4.710690 3.511989 2.171191 1.091842 48 H 5.884071 4.244449 2.834368 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226148 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196310 4.265684 1.433958 2.792190 24 C 5.542439 4.933607 3.763202 2.452100 2.418957 25 C 4.161079 3.753898 2.487165 3.717338 1.398343 26 C 3.869691 6.254444 5.761813 10.288124 6.767199 27 C 4.877259 7.243175 6.561539 10.529915 7.377566 28 C 6.126793 8.530549 7.910205 11.865512 8.754879 29 C 6.576018 8.989355 8.553841 12.909682 9.549054 30 C 5.870180 8.219182 7.962878 12.722567 9.092992 31 C 4.531502 6.861748 6.611893 11.478999 7.764484 32 H 6.786232 7.985511 7.083654 8.881371 7.164829 33 H 5.739801 7.647152 7.230562 11.274352 8.085649 34 H 2.440168 4.189449 3.174844 7.094349 3.780336 35 H 2.120360 4.267169 4.332007 9.797892 5.703127 36 H 3.489466 1.079296 2.205161 6.597052 2.932791 37 H 4.820197 2.742020 2.723897 4.581598 2.158321 38 H 6.858759 5.066111 4.644115 2.672999 3.401445 39 H 6.184532 5.870669 4.631904 2.673275 3.401507 40 H 3.784653 4.022175 2.686877 4.590109 2.148096 41 H 4.899687 7.145393 6.290320 9.774561 6.920003 42 H 7.639168 10.054619 9.629362 13.927625 10.618845 43 H 6.510986 8.775603 8.659551 13.611203 9.864632 44 H 3.387414 5.160553 5.010288 9.858556 6.122756 45 H 2.569729 3.956304 3.547280 8.105613 4.479149 46 H 2.769321 4.791354 4.198149 8.597460 5.102187 47 H 2.685116 4.464708 4.392247 9.448195 5.588265 48 H 3.436937 5.698728 5.407200 10.257812 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784331 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070640 9.025588 7.924986 6.718386 27 C 8.702117 9.608984 9.365623 8.151569 7.069283 28 C 10.082218 10.990387 10.724510 9.489497 8.430277 29 C 10.838912 11.846034 11.706387 10.526749 9.387000 30 C 10.316528 11.422562 11.444971 10.360277 9.132837 31 C 8.963031 10.091847 10.173751 9.140324 7.882233 32 H 7.933123 8.371668 8.094680 7.336622 6.840864 33 H 9.088250 10.046456 10.107214 9.217129 8.168610 34 H 5.104770 5.995513 5.839037 4.726569 3.538818 35 H 6.797024 8.065424 8.393809 7.543029 6.170840 36 H 2.929247 4.246308 5.260327 5.271299 4.275241 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388173 2.140564 1.082823 41 H 8.263467 9.056088 8.681118 7.414152 6.432764 42 H 11.915620 12.912000 12.743964 11.543895 10.425603 43 H 11.040873 12.198988 12.304963 11.266939 10.007008 44 H 7.076619 8.228805 8.539743 7.771799 6.543342 45 H 5.409857 6.502970 6.797785 6.086115 4.904861 46 H 6.455295 7.445039 7.325399 6.172399 4.940712 47 H 6.782695 7.941633 8.097468 7.135931 5.821843 48 H 7.837355 8.942456 8.944994 7.838088 6.554934 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389457 1.382167 32 H 5.625827 5.612865 6.429525 7.189283 7.200357 33 H 3.166050 3.689824 4.094484 4.083591 3.606103 34 H 3.200412 3.617338 4.999669 5.880583 5.636091 35 H 2.762727 4.037452 4.989200 5.046324 4.094284 36 H 7.309001 8.318836 9.600987 10.029791 9.215804 37 H 8.331435 9.142357 10.508233 11.151017 10.504473 38 H 10.045926 10.630025 12.013181 12.838797 12.368840 39 H 8.148918 8.191537 9.476917 10.606733 10.581648 40 H 5.904817 6.139063 7.477993 8.484399 8.322677 41 H 2.145778 1.081263 2.143848 3.400155 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740079 3.988212 4.920619 4.975763 4.040416 45 H 3.461013 4.488538 5.708028 6.129239 5.423518 46 H 3.319635 3.649042 4.727758 5.433464 5.217271 47 H 4.007832 4.724249 5.633804 5.956956 5.404922 48 H 2.671939 3.194761 3.927315 4.236436 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108860 4.161423 0.000000 34 H 4.434558 5.024634 4.982083 0.000000 35 H 2.827982 7.126642 4.779804 3.483584 0.000000 36 H 7.861034 8.796516 8.574250 5.230114 5.211525 37 H 9.129057 8.394271 9.261558 5.632550 6.806427 38 H 11.022694 9.124393 10.880901 7.017716 8.931493 39 H 9.437516 7.383075 9.493932 5.012670 8.081806 40 H 7.130651 6.480207 7.591181 2.756572 5.632992 41 H 3.363420 5.278914 4.253257 3.182835 4.521330 42 H 3.383811 7.967552 4.847935 6.933369 6.052491 43 H 2.132504 7.986098 4.103005 6.554082 4.562790 44 H 2.800198 5.158836 2.677562 3.644831 2.561065 45 H 4.099026 4.602619 3.783850 2.559395 3.028839 46 H 4.242161 7.415414 6.259521 2.653537 3.060122 47 H 4.428733 8.596350 6.840293 3.881596 2.514092 48 H 3.069369 7.887890 5.750513 3.754547 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317018 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951728 4.298251 0.000000 40 H 4.744386 4.292328 4.950965 2.470188 0.000000 41 H 8.221342 8.814977 10.099494 7.351493 5.456578 42 H 11.091055 12.233270 13.909955 11.582866 9.502742 43 H 9.723373 11.145009 13.113397 11.541136 9.239220 44 H 6.056215 7.087192 9.032616 8.286687 6.107750 45 H 4.864772 5.513131 7.318784 6.655971 4.598742 46 H 5.798894 6.885447 8.468991 6.399690 4.061981 47 H 5.351659 6.963055 8.869722 7.555645 5.164630 48 H 6.691885 8.110859 9.929662 8.105747 5.719966 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478995 5.974876 4.514098 0.000000 45 H 4.571371 7.187002 6.069612 1.770111 0.000000 46 H 3.490850 6.387163 6.050621 4.763285 4.411689 47 H 4.893541 6.870045 5.983097 4.908911 4.829180 48 H 3.557988 5.131481 4.544762 4.417719 4.745066 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724523 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4502988303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000062 -0.000019 0.000017 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1486. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000012 0.000000675 0.000000267 2 9 -0.000000047 0.000001214 0.000000652 3 9 -0.000000696 0.000000495 0.000000142 4 8 -0.000000392 0.000000402 -0.000000463 5 7 0.000000731 -0.000000831 0.000000616 6 7 0.000000646 -0.000000670 0.000000028 7 7 0.000000722 -0.000000546 0.000000508 8 7 0.000000170 -0.000000368 -0.000000180 9 7 -0.000000328 -0.000002300 -0.000000993 10 6 0.000001074 -0.000000517 0.000000272 11 6 0.000001157 0.000000235 0.000000277 12 6 0.000000655 0.000001038 0.000000485 13 6 0.000000415 -0.000000375 0.000000647 14 6 -0.000000242 0.000000517 -0.000000084 15 6 -0.000000734 0.000000566 -0.000000268 16 6 -0.000000670 0.000001142 0.000000310 17 6 0.000000127 0.000000394 0.000000183 18 6 -0.000000316 -0.000000005 -0.000000123 19 6 -0.000000712 -0.000001504 -0.000001298 20 6 -0.000000291 -0.000000505 -0.000000498 21 6 -0.000000031 -0.000000622 -0.000000081 22 6 -0.000000413 -0.000001007 -0.000000452 23 6 -0.000000107 -0.000001511 -0.000000667 24 6 -0.000000476 -0.000001183 -0.000000894 25 6 -0.000000348 -0.000000848 -0.000000592 26 6 0.000000311 0.000000564 0.000000151 27 6 -0.000000441 0.000000436 0.000000241 28 6 0.000000269 0.000000531 -0.000000422 29 6 -0.000000163 0.000000904 0.000000622 30 6 -0.000000024 0.000001187 0.000000541 31 6 0.000000532 0.000000903 0.000000088 32 1 0.000000997 -0.000001248 0.000000216 33 1 0.000000990 0.000000096 0.000000740 34 1 -0.000000218 -0.000000127 -0.000000106 35 1 0.000000034 0.000000800 0.000000478 36 1 -0.000000102 0.000000203 0.000000037 37 1 0.000000075 -0.000000498 -0.000000152 38 1 -0.000000081 -0.000001235 -0.000000547 39 1 -0.000000636 -0.000001387 -0.000000990 40 1 -0.000000502 -0.000000642 -0.000000581 41 1 -0.000000272 0.000000057 -0.000000024 42 1 -0.000000012 0.000001089 0.000000361 43 1 0.000000265 0.000001425 0.000000746 44 1 0.000000712 0.000000311 0.000000826 45 1 0.000000459 0.000000016 0.000000275 46 1 -0.000000744 0.000000614 -0.000000247 47 1 -0.000000691 0.000001114 -0.000000061 48 1 -0.000000664 0.000001001 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002300 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000128 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 19 31 DE= 4.96D-11 DEPred=-4.29D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00282 0.00321 0.00407 0.00583 Eigenvalues --- 0.00851 0.01024 0.01317 0.01515 0.01655 Eigenvalues --- 0.01831 0.01941 0.02030 0.02125 0.02129 Eigenvalues --- 0.02178 0.02184 0.02215 0.02220 0.02233 Eigenvalues --- 0.02238 0.02241 0.02255 0.02264 0.02281 Eigenvalues --- 0.02291 0.02299 0.02301 0.02342 0.02431 Eigenvalues --- 0.02520 0.02545 0.02869 0.03351 0.04330 Eigenvalues --- 0.04769 0.04949 0.05150 0.05470 0.05517 Eigenvalues --- 0.05613 0.05995 0.06749 0.06894 0.07154 Eigenvalues --- 0.07527 0.08307 0.08528 0.09559 0.12783 Eigenvalues --- 0.15022 0.15508 0.15814 0.15961 0.15997 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16017 Eigenvalues --- 0.16022 0.16073 0.16250 0.17330 0.17392 Eigenvalues --- 0.18754 0.19446 0.20540 0.22026 0.22080 Eigenvalues --- 0.22508 0.23012 0.23210 0.23370 0.23668 Eigenvalues --- 0.24069 0.24334 0.24622 0.24854 0.24976 Eigenvalues --- 0.25002 0.25239 0.25781 0.26018 0.26597 Eigenvalues --- 0.28083 0.29257 0.29624 0.30167 0.31071 Eigenvalues --- 0.32786 0.32944 0.33968 0.34562 0.34669 Eigenvalues --- 0.34708 0.34922 0.34996 0.35177 0.35488 Eigenvalues --- 0.35537 0.35568 0.35592 0.35609 0.35660 Eigenvalues --- 0.35915 0.35997 0.36073 0.36292 0.36623 Eigenvalues --- 0.38457 0.40666 0.40747 0.42513 0.42760 Eigenvalues --- 0.43301 0.43842 0.45912 0.46114 0.46789 Eigenvalues --- 0.46983 0.47283 0.47395 0.47856 0.48006 Eigenvalues --- 0.48560 0.48792 0.49813 0.51507 0.51917 Eigenvalues --- 0.52690 0.53160 0.54039 0.55831 0.60018 Eigenvalues --- 0.64563 0.66847 1.30889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.15662830D-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= 2.55765898D-03 Quartic linear search produced a step of -0.78504. Iteration 1 RMS(Cart)= 0.00003687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 0.00000 0.00000 2.00636 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85725 A18 1.92684 0.00000 -0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 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0.00000 2.09320 A58 2.09435 -0.00000 -0.00000 0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A60 2.08959 -0.00000 -0.00000 0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 -0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 -0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 -0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 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3.13813 D47 -1.07962 -0.00000 0.00000 0.00000 0.00001 -1.07961 D48 -0.00995 -0.00000 -0.00000 0.00000 -0.00000 -0.00995 D49 -3.13612 -0.00000 -0.00001 0.00000 -0.00000 -3.13613 D50 2.06771 -0.00000 -0.00001 0.00000 -0.00000 2.06771 D51 -1.05846 -0.00000 -0.00001 0.00000 -0.00000 -1.05846 D52 -2.10662 -0.00000 -0.00000 0.00000 0.00000 -2.10662 D53 1.05040 -0.00000 -0.00001 0.00000 -0.00000 1.05040 D54 1.00373 -0.00000 -0.00000 -0.00000 -0.00001 1.00373 D55 3.09776 -0.00000 -0.00000 -0.00000 -0.00001 3.09775 D56 -1.09493 -0.00000 -0.00000 -0.00000 -0.00000 -1.09494 D57 -1.14027 -0.00000 0.00000 -0.00000 -0.00000 -1.14028 D58 0.95376 -0.00000 0.00000 -0.00000 -0.00000 0.95375 D59 3.04425 0.00000 0.00000 -0.00000 -0.00000 3.04425 D60 3.08036 -0.00000 -0.00000 -0.00000 -0.00000 3.08035 D61 -1.10880 -0.00000 -0.00000 -0.00000 -0.00000 -1.10880 D62 0.98169 0.00000 -0.00000 -0.00000 -0.00000 0.98169 D63 2.38687 -0.00000 -0.00003 0.00001 -0.00003 2.38684 D64 -0.78610 -0.00000 -0.00004 0.00000 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-3.12677 -0.00000 -0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 -0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D105 -0.01156 -0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 -0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 -0.00000 0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 -0.00000 0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.168868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.926424 6.673789 2 9 0 -1.988834 10.819417 2.821687 3 9 0 2.368139 9.375465 -0.054400 4 8 0 1.084418 8.418253 4.470428 5 7 0 1.125795 11.197750 5.089097 6 7 0 2.143786 10.918664 5.934718 7 7 0 2.701418 12.623970 4.566397 8 7 0 -0.492437 7.381497 6.490009 9 7 0 3.769464 4.254689 11.989894 10 6 0 3.060387 11.797181 5.582643 11 6 0 1.479426 12.213744 4.284235 12 6 0 -0.101759 10.427951 5.116093 13 6 0 -0.055043 9.191337 4.179926 14 6 0 -1.351269 8.339412 4.374021 15 6 0 -1.369241 7.118141 3.444039 16 6 0 -1.478483 7.879639 5.803462 17 6 0 -2.193911 7.228556 8.034219 18 6 0 -0.874604 7.012620 7.765502 19 6 0 2.985449 4.722432 11.278458 20 6 0 0.120959 6.429653 8.682228 21 6 0 -0.114502 6.371184 10.060154 22 6 0 0.818212 5.809884 10.914101 23 6 0 2.013885 5.301718 10.397138 24 6 0 2.264388 5.361712 9.023645 25 6 0 1.322413 5.922189 8.177895 26 6 0 0.070077 9.649265 2.730207 27 6 0 1.179236 9.294611 1.966531 28 6 0 1.283828 9.733940 0.658677 29 6 0 0.321194 10.524509 0.058044 30 6 0 -0.790597 10.885555 0.808437 31 6 0 -0.892520 10.445729 2.114787 32 1 0 4.019196 11.848609 6.079375 33 1 0 0.823815 12.619227 3.527292 34 1 0 0.912126 7.972847 5.323122 35 1 0 -2.207678 8.975057 4.140855 36 1 0 -2.744185 7.002736 8.934821 37 1 0 -1.027591 6.781916 10.475296 38 1 0 0.628869 5.770672 11.980348 39 1 0 3.191635 4.967511 8.624438 40 1 0 1.511141 5.963315 7.112439 41 1 0 1.954115 8.677023 2.399289 42 1 0 0.441631 10.846941 -0.968919 43 1 0 -1.578946 11.502591 0.394486 44 1 0 -0.929801 11.080960 4.841743 45 1 0 -0.239719 10.104696 6.147111 46 1 0 -0.487264 6.499169 3.616926 47 1 0 -2.260358 6.514502 3.627475 48 1 0 -1.377486 7.428145 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714980 5.416649 0.000000 4 O 4.647690 4.234244 4.799820 0.000000 5 N 5.482249 3.871072 5.596401 2.847818 0.000000 6 N 5.977775 5.174878 6.188807 3.085201 1.352505 7 N 7.665856 5.319670 5.658235 4.506879 2.188586 8 N 2.551354 5.245482 7.415396 2.764062 4.375502 9 N 9.341985 12.661345 13.162487 9.004837 10.139827 10 C 7.255142 5.837254 6.174154 4.069230 2.084599 11 C 6.630303 4.013979 5.260171 3.820530 1.343540 12 C 4.117959 2.996431 5.825987 2.421319 1.449209 13 C 4.045222 2.869670 4.882134 1.407275 2.499332 14 C 2.847135 2.994438 5.875229 2.438869 3.849321 15 C 3.697721 3.804033 5.594872 2.960441 5.057137 16 C 1.734535 4.218262 7.165789 2.938630 4.278135 17 C 1.718370 6.332996 9.531384 4.986324 5.953881 18 C 2.540023 6.338337 8.789157 4.083023 5.355376 19 C 8.187360 11.551350 12.266436 7.976357 9.148565 20 C 3.984787 7.620183 9.489799 4.756263 6.054340 21 C 4.699642 8.700305 10.839438 6.072309 7.038856 22 C 6.072251 9.922807 11.637167 6.956678 7.940680 23 C 6.758155 10.190889 11.222992 6.760368 7.982932 24 C 6.291550 9.291971 9.926322 5.609505 7.129965 25 C 4.977348 7.977228 8.988289 4.475744 6.116444 26 C 5.273671 2.369966 3.620786 2.360646 3.012757 27 C 6.427592 3.618425 2.346101 2.654524 3.657214 28 C 7.590323 4.070281 1.346371 4.037356 4.668654 29 C 7.836051 3.613990 2.350091 4.948531 5.139273 30 C 6.924170 2.343784 3.605895 4.797233 4.700433 31 C 5.610809 1.356928 4.059894 3.683476 3.672281 32 H 8.043599 6.911454 6.816570 4.792596 3.126666 33 H 6.810115 3.412944 5.073012 4.313422 2.133313 34 H 4.118323 4.772390 5.745002 0.977321 3.240435 35 H 2.847628 2.278105 6.220819 3.355077 4.117228 36 H 2.453609 7.246242 10.609985 6.049189 6.882186 37 H 4.423344 8.706500 11.363626 6.572414 7.290255 38 H 6.768849 10.780690 12.682853 7.975971 8.785754 39 H 7.115213 9.734166 9.768850 5.796876 7.455348 40 H 4.919330 7.364924 7.983783 3.631670 5.625097 41 H 6.569766 4.507230 2.584536 2.261184 3.778259 42 H 8.867649 4.502956 2.590950 5.991511 6.106612 43 H 7.360458 2.554612 4.506179 5.763676 5.426594 44 H 4.183677 2.295775 6.144701 3.359311 2.073716 45 H 3.538527 3.824745 6.766937 2.721892 2.044209 46 H 4.193555 4.642377 5.468550 2.623267 5.181303 47 H 3.433476 4.388088 6.569954 3.939843 5.961139 48 H 4.592863 3.471908 4.882117 3.367053 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446299 6.433080 0.000000 9 N 9.149675 11.238055 7.628202 0.000000 10 C 1.317537 1.358380 5.739698 9.921937 0.000000 11 C 2.200613 1.319532 5.666065 11.312294 2.087780 12 C 2.439963 3.603119 3.364692 10.017218 3.477301 13 C 3.301182 4.419322 2.967039 9.999647 4.296969 14 C 4.615596 5.900739 2.476408 10.045316 5.734077 15 C 5.743590 6.938596 3.180577 10.374838 6.788862 16 C 4.730088 6.442870 1.300684 8.885558 5.999769 17 C 6.069631 8.068490 2.302822 7.749393 7.381748 18 C 5.264944 7.383052 1.381667 6.857042 6.568184 19 C 8.225402 10.371438 6.488110 1.157412 9.082950 20 C 5.638428 7.872001 2.467405 5.383559 6.859885 21 C 6.542070 8.786815 3.729545 4.825830 7.718126 22 C 7.256104 9.501137 4.874460 3.505117 8.324633 23 C 7.174967 9.385394 5.086530 2.591370 8.152641 24 C 6.358910 8.532201 4.254283 3.505622 7.340938 25 C 5.538165 7.736824 2.876147 4.827002 6.653677 26 C 4.022503 4.375433 4.426658 11.337050 4.657455 27 C 4.394817 4.490097 5.188097 11.514248 4.783080 28 C 5.475373 5.062816 6.534029 12.829538 5.626595 29 C 6.165428 5.513479 7.204907 13.912952 6.296354 30 C 5.906814 5.416504 6.681884 13.776339 6.201144 31 C 4.902520 4.865338 5.356506 12.553119 5.429358 32 H 2.098305 2.151006 6.362275 9.626225 1.081065 33 H 3.229542 2.145963 6.159873 12.257976 3.146821 34 H 3.250980 5.040550 1.919406 8.150762 4.394076 35 H 5.092229 6.131466 3.316625 10.936887 6.147816 36 H 6.944593 8.963035 3.345285 7.701483 8.241168 37 H 6.912827 9.107700 4.065514 5.629620 8.111874 38 H 8.083715 10.306786 5.830602 3.487352 9.119305 39 H 6.614288 8.679250 4.894436 3.488308 7.477575 40 H 5.132519 7.229344 2.532388 5.639946 6.226911 41 H 4.190488 4.564341 4.939433 10.715980 4.592708 42 H 7.110744 6.237323 8.277523 14.915196 7.119257 43 H 6.700290 6.081435 7.437696 14.683019 6.966145 44 H 3.266171 3.955054 4.073585 10.944273 4.121105 45 H 2.527598 4.182784 2.756313 9.188811 3.751510 46 H 5.641500 6.970105 3.005517 9.657329 6.672241 47 H 6.642026 7.926311 3.474381 10.554409 7.748529 48 H 6.090388 6.952470 4.187077 11.338874 6.994739 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391227 1.551710 0.000000 14 C 4.799098 2.544394 1.563218 0.000000 15 C 5.897966 3.918816 2.562575 1.535153 0.000000 16 C 5.462759 2.976867 2.526381 1.506942 2.481671 17 C 7.239329 4.809230 4.825230 3.916771 4.664978 18 C 6.686730 4.391030 4.274909 3.672836 4.350958 19 C 10.358909 8.947543 8.922156 8.919692 9.277977 20 C 7.392123 5.362211 5.284752 4.937133 5.489383 21 C 8.368833 6.395410 6.521801 6.142933 6.775345 22 C 9.241307 7.469256 7.585903 7.340150 7.892928 23 C 9.242798 7.657914 7.619930 7.538553 7.942954 24 C 8.368304 6.821611 6.596014 6.599899 6.886240 25 C 7.400602 5.630700 5.344948 5.240324 5.575365 26 C 3.313279 2.515617 1.525463 2.537334 2.997963 27 C 3.739412 3.584013 2.536381 3.621032 3.662621 28 C 4.396858 4.719117 3.806072 4.763636 4.651819 29 C 4.696351 5.076621 4.348426 5.118539 5.091746 30 C 4.358700 4.386320 3.844262 4.417079 4.634074 31 C 3.668584 3.103782 2.557277 3.122685 3.614834 32 H 3.131498 4.464129 5.221918 6.638116 7.639213 33 H 1.080374 2.860537 3.598438 4.874911 5.922700 34 H 4.402990 2.664274 1.930552 2.481556 3.076705 35 H 4.909622 2.738044 2.163825 1.091717 2.153292 36 H 8.162196 5.770372 5.884767 4.952556 5.661490 37 H 8.609247 6.547656 6.810496 6.305245 7.047578 38 H 10.073072 8.327188 8.544898 8.268953 8.869988 39 H 8.618405 7.278140 6.937962 7.076280 7.229338 40 H 6.860583 5.149739 4.633864 4.619325 4.804933 41 H 4.035684 3.830586 2.733478 3.865115 3.816584 42 H 5.526374 6.123578 5.431235 6.168404 6.054536 43 H 4.998953 5.062659 4.689748 5.088639 5.344826 44 H 2.719998 1.089653 2.184921 2.812914 4.225000 45 H 3.297552 1.089277 2.176729 2.737813 4.183531 46 H 6.080258 4.222729 2.784161 2.169376 1.091283 47 H 6.848261 4.710692 3.511989 2.171191 1.091842 48 H 5.884090 4.244455 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605416 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717554 3.027118 2.500925 3.716496 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196310 4.265684 1.433957 2.792190 24 C 5.542438 4.933609 3.763202 2.452099 2.418957 25 C 4.161077 3.753901 2.487165 3.717337 1.398343 26 C 3.869691 6.254440 5.761815 10.288132 6.767203 27 C 4.877259 7.243173 6.561540 10.529920 7.377569 28 C 6.126794 8.530547 7.910207 11.865516 8.754881 29 C 6.576017 8.989351 8.553841 12.909688 9.549057 30 C 5.870178 8.219176 7.962879 12.722576 9.092996 31 C 4.531500 6.861742 6.611894 11.479009 7.764489 32 H 6.786260 7.985550 7.083720 8.881525 7.164927 33 H 5.739793 7.647118 7.230567 11.274423 8.085679 34 H 2.440169 4.189450 3.174848 7.094356 3.780342 35 H 2.120360 4.267170 4.332010 9.797895 5.703130 36 H 3.489466 1.079296 2.205162 6.597054 2.932793 37 H 4.820201 2.742015 2.723897 4.581598 2.158322 38 H 6.858761 5.066108 4.644114 2.672999 3.401445 39 H 6.184529 5.870672 4.631904 2.673275 3.401508 40 H 3.784649 4.022179 2.686877 4.590108 2.148096 41 H 4.899688 7.145391 6.290320 9.774563 6.920004 42 H 7.639166 10.054616 9.629362 13.927629 10.618847 43 H 6.510983 8.775596 8.659551 13.611213 9.864636 44 H 3.387390 5.160513 5.010270 9.858568 6.122751 45 H 2.569730 3.956290 3.547281 8.105628 4.479157 46 H 2.769323 4.791360 4.198136 8.597418 5.102161 47 H 2.685116 4.464715 4.392232 9.448150 5.588237 48 H 3.436938 5.698732 5.407191 10.257781 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031688 9.070649 9.025596 7.924990 6.718388 27 C 8.702122 9.608990 9.365627 8.151571 7.069284 28 C 10.082224 10.990393 10.724514 9.489497 8.430277 29 C 10.838919 11.846041 11.706392 10.526750 9.387000 30 C 10.316537 11.422572 11.444979 10.360280 9.132838 31 C 8.963041 10.091858 10.173760 9.140329 7.882235 32 H 7.933237 8.371803 8.094821 7.336750 6.840971 33 H 9.088277 10.046499 10.107274 9.217195 8.168662 34 H 5.104779 5.995522 5.839045 4.726575 3.538823 35 H 6.797032 8.065432 8.393812 7.543027 6.170837 36 H 2.929243 4.246306 5.260329 5.271304 4.275247 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263470 9.056092 8.681120 7.414152 6.432764 42 H 11.915627 12.912008 12.743969 11.543895 10.425602 43 H 11.040883 12.199000 12.304971 11.266943 10.007009 44 H 7.076618 8.228811 8.539750 7.771804 6.543340 45 H 5.409871 6.502986 6.797798 6.086123 4.904866 46 H 6.455271 7.445008 7.325361 6.172358 4.940675 47 H 6.782669 7.941599 8.097428 7.135888 5.821804 48 H 7.837339 8.942435 8.944966 7.838057 6.554906 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625796 5.612822 6.429466 7.189220 7.200303 33 H 3.166092 3.689902 4.094563 4.083645 3.606122 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762725 4.037448 4.989196 5.046320 4.094280 36 H 7.308995 8.318834 9.600985 10.029786 9.215796 37 H 8.331445 9.142364 10.508241 11.151026 10.504484 38 H 10.045937 10.630033 12.013189 12.838807 12.368853 39 H 8.148920 8.191537 9.476915 10.606732 10.581649 40 H 5.904815 6.139060 7.477989 8.484394 8.322673 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740090 3.988224 4.920636 4.975782 4.040436 45 H 3.461015 4.488533 5.708026 6.129242 5.423527 46 H 3.319639 3.649044 4.727763 5.433471 5.217279 47 H 4.007837 4.724252 5.633808 5.956963 5.404931 48 H 2.671947 3.194764 3.927320 4.236444 3.850222 31 32 33 34 35 31 C 0.000000 32 H 6.466142 0.000000 33 H 3.108869 4.161423 0.000000 34 H 4.434558 5.024672 4.982133 0.000000 35 H 2.827980 7.126648 4.779790 3.483584 0.000000 36 H 7.861026 8.796555 8.574204 5.230114 5.211525 37 H 9.129069 8.394377 9.261570 5.632559 6.806439 38 H 11.022708 9.124534 10.880942 7.017726 8.931502 39 H 9.437519 7.383204 9.494010 5.012673 8.081801 40 H 7.130649 6.480296 7.591236 2.756573 5.632984 41 H 3.363420 5.278878 4.253345 3.182830 4.521327 42 H 3.383811 7.967482 4.847987 6.933366 6.052486 43 H 2.132504 7.986044 4.103000 6.554082 4.562786 44 H 2.800214 5.158836 2.677540 3.644830 2.561063 45 H 4.099035 4.602627 3.783837 2.559392 3.028863 46 H 4.242168 7.415412 6.259558 2.653512 3.060121 47 H 4.428742 8.596355 6.840310 3.881578 2.514093 48 H 3.069382 7.887878 5.750547 3.754530 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708579 2.455944 0.000000 39 H 6.282709 4.951729 4.298252 0.000000 40 H 4.744394 4.292329 4.950966 2.470188 0.000000 41 H 8.221340 8.814982 10.099498 7.351491 5.456576 42 H 11.091051 12.233279 13.909964 11.582863 9.502736 43 H 9.723364 11.145022 13.113412 11.541137 9.239216 44 H 6.056169 7.087190 9.032624 8.286693 6.107745 45 H 4.864754 5.513148 7.318803 6.655976 4.598740 46 H 5.798903 6.885430 8.468961 6.399645 4.061942 47 H 5.351671 6.963037 8.869690 7.555597 5.164589 48 H 6.691891 8.110851 9.929643 8.105710 5.719935 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.479003 5.974897 4.514118 0.000000 45 H 4.571360 7.187006 6.069624 1.770110 0.000000 46 H 3.490848 6.387170 6.050630 4.763279 4.411682 47 H 4.893539 6.870052 5.983108 4.908907 4.829187 48 H 3.557985 5.131489 4.544776 4.417727 4.745074 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490616923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000007 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000048 0.000009 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3312 1954. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000050 0.000000650 0.000000218 2 9 0.000000398 0.000001071 0.000000645 3 9 -0.000000398 0.000000425 -0.000000060 4 8 -0.000000112 -0.000000053 -0.000000067 5 7 0.000000640 -0.000000153 0.000000549 6 7 0.000000472 -0.000000239 0.000000232 7 7 0.000001282 -0.000000559 0.000000383 8 7 -0.000000131 0.000000192 0.000000054 9 7 -0.000000597 -0.000002081 -0.000001278 10 6 0.000000999 -0.000000835 0.000000377 11 6 0.000000919 -0.000000423 0.000000440 12 6 0.000000568 0.000000146 0.000000339 13 6 0.000000017 0.000000489 0.000000050 14 6 -0.000000143 0.000000571 0.000000168 15 6 -0.000000652 0.000000846 -0.000000104 16 6 -0.000000226 0.000000368 0.000000130 17 6 -0.000000058 0.000000310 0.000000120 18 6 -0.000000104 -0.000000100 -0.000000331 19 6 -0.000000046 -0.000001974 -0.000000597 20 6 -0.000000203 -0.000000512 -0.000000308 21 6 -0.000000099 -0.000000618 -0.000000446 22 6 -0.000000298 -0.000000990 -0.000000483 23 6 -0.000000460 -0.000001304 -0.000000874 24 6 -0.000000503 -0.000001174 -0.000000987 25 6 -0.000000533 -0.000000739 -0.000000552 26 6 -0.000000009 0.000000491 0.000000190 27 6 -0.000000212 0.000000401 0.000000071 28 6 -0.000000151 0.000000535 0.000000116 29 6 -0.000000045 0.000000960 0.000000331 30 6 0.000000123 0.000001123 0.000000535 31 6 0.000000101 0.000000942 0.000000608 32 1 0.000001007 -0.000001100 0.000000193 33 1 0.000000933 0.000000212 0.000000583 34 1 -0.000000140 -0.000000115 -0.000000107 35 1 0.000000003 0.000001022 0.000000384 36 1 -0.000000041 0.000000241 0.000000077 37 1 0.000000095 -0.000000494 -0.000000151 38 1 -0.000000017 -0.000001239 -0.000000477 39 1 -0.000000637 -0.000001419 -0.000000939 40 1 -0.000000559 -0.000000659 -0.000000573 41 1 -0.000000288 0.000000114 -0.000000154 42 1 -0.000000068 0.000001111 0.000000389 43 1 0.000000261 0.000001431 0.000000726 44 1 0.000000668 0.000000529 0.000000611 45 1 0.000000544 -0.000000043 0.000000293 46 1 -0.000000803 0.000000565 -0.000000268 47 1 -0.000000795 0.000001049 -0.000000060 48 1 -0.000000653 0.000001031 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000627 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 0.000000103 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 19 32 DE= -1.46D-11 DEPred=-2.17D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00289 0.00410 0.00422 0.00649 Eigenvalues --- 0.00886 0.01028 0.01341 0.01513 0.01655 Eigenvalues --- 0.01833 0.01943 0.02081 0.02125 0.02127 Eigenvalues --- 0.02177 0.02184 0.02216 0.02219 0.02233 Eigenvalues --- 0.02238 0.02245 0.02258 0.02265 0.02282 Eigenvalues --- 0.02295 0.02301 0.02305 0.02342 0.02451 Eigenvalues --- 0.02523 0.02703 0.02846 0.03358 0.04343 Eigenvalues --- 0.04778 0.04948 0.05177 0.05437 0.05522 Eigenvalues --- 0.05611 0.05984 0.06721 0.06890 0.07163 Eigenvalues --- 0.07282 0.08424 0.08554 0.09577 0.12738 Eigenvalues --- 0.15060 0.15490 0.15792 0.15961 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16022 0.16073 0.16237 0.17312 0.17434 Eigenvalues --- 0.18603 0.19387 0.20905 0.22014 0.22056 Eigenvalues --- 0.22520 0.23019 0.23201 0.23367 0.23675 Eigenvalues --- 0.24111 0.24411 0.24644 0.24875 0.24980 Eigenvalues --- 0.25003 0.25324 0.25796 0.26026 0.26883 Eigenvalues --- 0.28104 0.29255 0.29613 0.30203 0.31052 Eigenvalues --- 0.32680 0.32975 0.33995 0.34557 0.34671 Eigenvalues --- 0.34704 0.34912 0.34942 0.35175 0.35490 Eigenvalues --- 0.35533 0.35570 0.35591 0.35608 0.35659 Eigenvalues --- 0.35923 0.35964 0.36083 0.36300 0.36704 Eigenvalues --- 0.38379 0.40483 0.40840 0.42620 0.42755 Eigenvalues --- 0.43359 0.43829 0.45663 0.46110 0.46783 Eigenvalues --- 0.46999 0.47289 0.47441 0.47852 0.47928 Eigenvalues --- 0.48564 0.48684 0.49752 0.51515 0.52012 Eigenvalues --- 0.52673 0.53085 0.54040 0.55836 0.60010 Eigenvalues --- 0.64549 0.66838 1.30787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.50500845D-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: 0.59905 0.40095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95405 0.00000 -0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61468 0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 -0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91520 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 -0.00000 0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 -0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 -0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 -0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 0.00000 -0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 0.00000 -0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 0.00000 -0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 -0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 0.00000 -0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 -0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 -0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 -0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 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0.00000 0.00053 D115 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 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 0.000038 0.000004 NO Predicted change in Energy=-7.124477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926451 6.673799 2 9 0 -1.988853 10.819393 2.821668 3 9 0 2.368155 9.375485 -0.054389 4 8 0 1.084421 8.418277 4.470439 5 7 0 1.125773 11.197763 5.089106 6 7 0 2.143732 10.918701 5.934775 7 7 0 2.701426 12.623953 4.566412 8 7 0 -0.492434 7.381496 6.490006 9 7 0 3.769462 4.254646 11.989870 10 6 0 3.060351 11.797199 5.582703 11 6 0 1.479442 12.213724 4.284220 12 6 0 -0.101782 10.427965 5.116084 13 6 0 -0.055048 9.191347 4.179925 14 6 0 -1.351266 8.339409 4.374019 15 6 0 -1.369223 7.118134 3.444042 16 6 0 -1.478479 7.879643 5.803461 17 6 0 -2.193898 7.228585 8.034229 18 6 0 -0.874595 7.012632 7.765503 19 6 0 2.985450 4.722400 11.278439 20 6 0 0.120966 6.429657 8.682225 21 6 0 -0.114471 6.371228 10.060157 22 6 0 0.818242 5.809917 10.914099 23 6 0 2.013888 5.301699 10.397125 24 6 0 2.264366 5.361653 9.023625 25 6 0 1.322394 5.922142 8.177880 26 6 0 0.070074 9.649267 2.730204 27 6 0 1.179242 9.294625 1.966535 28 6 0 1.283835 9.733949 0.658680 29 6 0 0.321194 10.524502 0.058038 30 6 0 -0.790606 10.885537 0.808424 31 6 0 -0.892531 10.445716 2.114775 32 1 0 4.019142 11.848640 6.079468 33 1 0 0.823861 12.619183 3.527237 34 1 0 0.912126 7.972867 5.323129 35 1 0 -2.207680 8.975044 4.140847 36 1 0 -2.744167 7.002776 8.934837 37 1 0 -1.027538 6.782000 10.475307 38 1 0 0.628919 5.770736 11.980351 39 1 0 3.191593 4.967411 8.624410 40 1 0 1.511103 5.963238 7.112420 41 1 0 1.954127 8.677050 2.399300 42 1 0 0.441632 10.846931 -0.968926 43 1 0 -1.578961 11.502560 0.394465 44 1 0 -0.929820 11.080972 4.841717 45 1 0 -0.239757 10.104716 6.147102 46 1 0 -0.487242 6.499169 3.616936 47 1 0 -2.260336 6.514488 3.627476 48 1 0 -1.377464 7.428134 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917996 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647682 4.234243 4.799822 0.000000 5 N 5.482216 3.871090 5.596405 2.847806 0.000000 6 N 5.977718 5.174897 6.188858 3.085213 1.352506 7 N 7.665825 5.319707 5.658217 4.506842 2.188586 8 N 2.551354 5.245484 7.415394 2.764061 4.375501 9 N 9.341984 12.661359 13.162478 9.004838 10.139847 10 C 7.255091 5.837284 6.174191 4.069219 2.084599 11 C 6.630285 4.014011 5.260127 3.820489 1.343540 12 C 4.117934 2.996431 5.825985 2.421318 1.449210 13 C 4.045212 2.869668 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875232 2.438870 3.849320 15 C 3.697738 3.804026 5.594877 2.960444 5.057135 16 C 1.734534 4.218258 7.165791 2.938628 4.278125 17 C 1.718370 6.332988 9.531383 4.986316 5.953851 18 C 2.540022 6.338336 8.789154 4.083017 5.355361 19 C 8.187359 11.551363 12.266428 7.976358 9.148582 20 C 3.984786 7.620187 9.489794 4.756259 6.054335 21 C 4.699643 8.700299 10.839421 6.072290 7.038821 22 C 6.072253 9.922806 11.637150 6.956663 7.940655 23 C 6.758154 10.190899 11.222985 6.760368 7.982943 24 C 6.291547 9.291990 9.926327 5.609521 7.130008 25 C 4.977345 7.977245 8.988296 4.475762 6.116483 26 C 5.273664 2.369966 3.620787 2.360647 3.012766 27 C 6.427590 3.618425 2.346101 2.654526 3.657218 28 C 7.590322 4.070281 1.346371 4.037358 4.668662 29 C 7.836048 3.613990 2.350091 4.948533 5.139287 30 C 6.924164 2.343784 3.605894 4.797234 4.700451 31 C 5.610801 1.356928 4.059894 3.683476 3.672297 32 H 8.043539 6.911485 6.816631 4.792594 3.126666 33 H 6.810115 3.412980 5.072915 4.313367 2.133313 34 H 4.118313 4.772389 5.745003 0.977321 3.240427 35 H 2.847627 2.278100 6.220822 3.355078 4.117230 36 H 2.453610 7.246233 10.609984 6.049180 6.882151 37 H 4.423348 8.706483 11.363599 6.572382 7.290190 38 H 6.768852 10.780684 12.682828 7.975947 8.785712 39 H 7.115209 9.734193 9.768865 5.796907 7.455418 40 H 4.919323 7.364949 7.983803 3.631712 5.625169 41 H 6.569766 4.507229 2.584536 2.261187 3.778256 42 H 8.867647 4.502956 2.590950 5.991513 6.106626 43 H 7.360451 2.554612 4.506179 5.763677 5.426615 44 H 4.183667 2.295773 6.144688 3.359310 2.073718 45 H 3.538488 3.824736 6.766940 2.721897 2.044206 46 H 4.193570 4.642372 5.468557 2.623274 5.181301 47 H 3.433503 4.388079 6.569959 3.939847 5.961138 48 H 4.592879 3.471900 4.882121 3.367055 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446287 6.433063 0.000000 9 N 9.149688 11.238048 7.628201 0.000000 10 C 1.317537 1.358380 5.739679 9.921932 0.000000 11 C 2.200613 1.319532 5.666057 11.312301 2.087780 12 C 2.439961 3.603120 3.364705 10.017251 3.477301 13 C 3.301194 4.419310 2.967042 9.999657 4.296971 14 C 4.615595 5.900732 2.476406 10.045314 5.734073 15 C 5.743597 6.938583 3.180568 10.374816 6.788862 16 C 4.730067 6.442854 1.300684 8.885558 5.999747 17 C 6.069572 8.068454 2.302822 7.749392 7.381690 18 C 5.264906 7.383023 1.381667 6.857042 6.568143 19 C 8.225410 10.371428 6.488109 1.157412 9.082940 20 C 5.638402 7.871975 2.467404 5.383559 6.859849 21 C 6.542000 8.786756 3.729542 4.825831 7.718047 22 C 7.256051 9.501084 4.874458 3.505118 8.324565 23 C 7.174965 9.385378 5.086530 2.591370 8.152622 24 C 6.358956 8.532219 4.254285 3.505622 7.340966 25 C 5.538205 7.736840 2.876150 4.827002 6.653701 26 C 4.022535 4.375434 4.426659 11.337055 4.657480 27 C 4.394859 4.490081 5.188097 11.514246 4.783107 28 C 5.475421 5.062811 6.534028 12.829535 5.626634 29 C 6.165474 5.513496 7.204907 13.912953 6.296401 30 C 5.906853 5.416535 6.681885 13.776345 6.201189 31 C 4.902550 4.865363 5.356507 12.553128 5.429392 32 H 2.098306 2.151006 6.362251 9.626211 1.081066 33 H 3.229542 2.145963 6.159870 12.257985 3.146822 34 H 3.250985 5.040517 1.919403 8.150765 4.394060 35 H 5.092226 6.131473 3.316627 10.936889 6.147817 36 H 6.944523 8.962993 3.345285 7.701481 8.241100 37 H 6.912718 9.107613 4.065508 5.629621 8.111758 38 H 8.083637 10.306714 5.830598 3.487353 9.119212 39 H 6.614378 8.679299 4.894440 3.488307 7.477647 40 H 5.132609 7.229394 2.532393 5.639946 6.226981 41 H 4.190528 4.564304 4.939432 10.715975 4.592724 42 H 7.110793 6.237343 8.277522 14.915196 7.119308 43 H 6.700326 6.081478 7.437697 14.683028 6.966193 44 H 3.266165 3.955064 4.073609 10.944317 4.121105 45 H 2.527583 4.182785 2.756330 9.188857 3.751501 46 H 5.641512 6.970085 3.005504 9.657299 6.672239 47 H 6.642028 7.926301 3.474372 10.554382 7.748526 48 H 6.090404 6.952461 4.187068 11.338851 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391209 1.551710 0.000000 14 C 4.799092 2.544393 1.563219 0.000000 15 C 5.897951 3.918815 2.562575 1.535152 0.000000 16 C 5.462751 2.976865 2.526380 1.506942 2.481671 17 C 7.239309 4.809215 4.825223 3.916771 4.664987 18 C 6.686716 4.391032 4.274907 3.672835 4.350955 19 C 10.358913 8.947574 8.922164 8.919690 9.277957 20 C 7.392113 5.362224 5.284754 4.937131 5.489374 21 C 8.368797 6.395399 6.521789 6.142928 6.775341 22 C 9.241278 7.469256 7.585896 7.340146 7.892920 23 C 9.242798 7.657940 7.619936 7.538550 7.942936 24 C 8.368329 6.821660 6.596035 6.599899 6.886214 25 C 7.400625 5.630747 5.344969 5.240324 5.575340 26 C 3.313264 2.515617 1.525462 2.537334 2.997962 27 C 3.739374 3.584012 2.536381 3.621034 3.662624 28 C 4.396826 4.719114 3.806072 4.763637 4.651822 29 C 4.696341 5.076619 4.348426 5.118539 5.091746 30 C 4.358711 4.386319 3.844261 4.417078 4.634071 31 C 3.668595 3.103781 2.557276 3.122684 3.614830 32 H 3.131498 4.464129 5.221925 6.638113 7.639217 33 H 1.080373 2.860540 3.598409 4.874904 5.922676 34 H 4.402959 2.664279 1.930553 2.481554 3.076701 35 H 4.909630 2.738042 2.163825 1.091717 2.153291 36 H 8.162174 5.770354 5.884759 4.952557 5.661502 37 H 8.609188 6.547621 6.810471 6.305238 7.047582 38 H 10.073029 8.327176 8.544884 8.268948 8.869984 39 H 8.618454 7.278208 6.937994 7.076281 7.229305 40 H 6.860633 5.149809 4.633901 4.619327 4.804898 41 H 4.035630 3.830585 2.733479 3.865118 3.816590 42 H 5.526365 6.123576 5.431235 6.168404 6.054536 43 H 4.998978 5.062658 4.689747 5.088637 5.344821 44 H 2.720013 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183527 46 H 6.080234 4.222731 2.784164 2.169376 1.091283 47 H 6.848251 4.710691 3.511989 2.171191 1.091842 48 H 5.884074 4.244453 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753897 2.487164 3.717337 1.398343 26 C 3.869689 6.254435 5.761812 10.288136 6.767203 27 C 4.877259 7.243170 6.561537 10.529918 7.377566 28 C 6.126794 8.530545 7.910203 11.865513 8.754877 29 C 6.576016 8.989348 8.553839 12.909688 9.549055 30 C 5.870176 8.219172 7.962877 12.722581 9.092996 31 C 4.531498 6.861736 6.611892 11.479016 7.764490 32 H 6.786233 7.985479 7.083668 8.881504 7.164879 33 H 5.739792 7.647117 7.230565 11.274430 8.085679 34 H 2.440165 4.189440 3.174841 7.094358 3.780338 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820197 2.742023 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022172 2.686875 4.590109 2.148096 41 H 4.899689 7.145389 6.290317 9.774558 6.920000 42 H 7.639166 10.054613 9.629359 13.927629 10.618844 43 H 6.510981 8.775592 8.659549 13.611220 9.864637 44 H 3.387402 5.160515 5.010286 9.858609 6.122776 45 H 2.569722 3.956267 3.547284 8.105671 4.479178 46 H 2.769323 4.791367 4.198130 8.597391 5.102147 47 H 2.685119 4.464731 4.392232 9.448126 5.588228 48 H 3.436938 5.698740 5.407188 10.257760 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070640 9.025598 7.925005 6.718403 27 C 8.702107 9.608976 9.365625 8.151581 7.069296 28 C 10.082208 10.990379 10.724510 9.489506 8.430286 29 C 10.838906 11.846030 11.706391 10.526760 9.387010 30 C 10.316526 11.422565 11.444982 10.360294 9.132850 31 C 8.963031 10.091852 10.173765 9.140345 7.882250 32 H 7.933138 8.371714 8.094790 7.336777 6.840991 33 H 9.088260 10.046486 10.107279 9.217217 8.168683 34 H 5.104761 5.995508 5.839045 4.726591 3.538841 35 H 6.797030 8.065431 8.393814 7.543031 6.170841 36 H 2.929249 4.246310 5.260326 5.271297 4.275239 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263452 9.056075 8.681115 7.414161 6.432775 42 H 11.915613 12.911996 12.743967 11.543904 10.425611 43 H 11.040875 12.198995 12.304976 11.266957 10.007022 44 H 7.076624 8.228826 8.539787 7.771859 6.543393 45 H 5.409865 6.502994 6.797836 6.086187 4.904927 46 H 6.455263 7.444995 7.325336 6.172324 4.940643 47 H 6.782673 7.941596 8.097407 7.135853 5.821771 48 H 7.837334 8.942426 8.944947 7.838031 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612864 6.429523 7.189283 7.200358 33 H 3.166048 3.689820 4.094480 4.083590 3.606103 34 H 3.200411 3.617336 4.999666 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046320 4.094279 36 H 7.308990 8.318830 9.600983 10.029783 9.215792 37 H 8.331421 9.142338 10.508216 11.151003 10.504464 38 H 10.045921 10.630012 12.013168 12.838790 12.368840 39 H 8.148946 8.191558 9.476934 10.606751 10.581671 40 H 5.904844 6.139087 7.478012 8.484415 8.322695 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988215 4.920624 4.975770 4.040425 45 H 3.461014 4.488535 5.708027 6.129240 5.423523 46 H 3.319640 3.649050 4.727768 5.433473 5.217278 47 H 4.007836 4.724255 5.633810 5.956961 5.404926 48 H 2.671944 3.194766 3.927322 4.236443 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108859 4.161423 0.000000 34 H 4.434558 5.024661 4.982096 0.000000 35 H 2.827978 7.126649 4.779802 3.483582 0.000000 36 H 7.861020 8.796470 8.574205 5.230104 5.211526 37 H 9.129048 8.394237 9.261536 5.632530 6.806435 38 H 11.022696 9.124415 10.880918 7.017706 8.931501 39 H 9.437544 7.383283 9.494048 5.012702 8.081807 40 H 7.130674 6.480371 7.591274 2.756617 5.632989 41 H 3.363420 5.278912 4.253252 3.182831 4.521329 42 H 3.383811 7.967551 4.847933 6.933366 6.052486 43 H 2.132504 7.986100 4.103007 6.554082 4.562784 44 H 2.800206 5.158835 2.677564 3.644838 2.561070 45 H 4.099030 4.602616 3.783850 2.559404 3.028851 46 H 4.242167 7.415416 6.259521 2.653509 3.060122 47 H 4.428737 8.596354 6.840294 3.881575 2.514092 48 H 3.069376 7.887893 5.750516 3.754526 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814954 10.099474 7.351512 5.456605 42 H 11.091048 12.233257 13.909946 11.582881 9.502756 43 H 9.723359 11.145004 13.113402 11.541159 9.239237 44 H 6.056168 7.087174 9.032628 8.286763 6.107814 45 H 4.864727 5.513111 7.318796 6.656059 4.598824 46 H 5.798913 6.885431 8.468951 6.399602 4.061897 47 H 5.351691 6.963056 8.869695 7.555550 5.164539 48 H 6.691903 8.110853 9.929637 8.105678 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524179 0.000000 44 H 4.478995 5.974884 4.514108 0.000000 45 H 4.571364 7.187004 6.069618 1.770111 0.000000 46 H 3.490857 6.387172 6.050628 4.763285 4.411684 47 H 4.893546 6.870051 5.983101 4.908914 4.829181 48 H 3.557990 5.131488 4.544770 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495435724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000000 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3610 3356. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000190 0.000000666 0.000000288 2 9 0.000000198 0.000001203 0.000000678 3 9 -0.000000428 0.000000403 -0.000000027 4 8 -0.000000140 0.000000119 -0.000000291 5 7 0.000000668 -0.000000517 0.000000470 6 7 0.000000718 -0.000000624 0.000000248 7 7 0.000001000 -0.000000610 0.000000560 8 7 -0.000000146 0.000000098 -0.000000296 9 7 -0.000000423 -0.000002154 -0.000001094 10 6 0.000001084 -0.000000545 0.000000104 11 6 0.000000847 0.000000027 0.000000457 12 6 0.000000674 0.000000650 0.000000338 13 6 -0.000000069 -0.000000180 0.000000372 14 6 -0.000000136 0.000000902 0.000000002 15 6 -0.000000834 0.000000687 -0.000000138 16 6 -0.000000027 0.000000482 0.000000229 17 6 0.000000052 0.000000238 0.000000052 18 6 -0.000000273 -0.000000072 0.000000111 19 6 -0.000000456 -0.000001760 -0.000001017 20 6 -0.000000274 -0.000000494 -0.000000502 21 6 -0.000000082 -0.000000685 -0.000000184 22 6 -0.000000446 -0.000000994 -0.000000460 23 6 -0.000000184 -0.000001428 -0.000000774 24 6 -0.000000457 -0.000001178 -0.000000900 25 6 -0.000000449 -0.000000743 -0.000000595 26 6 0.000000176 0.000000585 0.000000156 27 6 -0.000000276 0.000000363 0.000000169 28 6 -0.000000146 0.000000638 -0.000000117 29 6 -0.000000033 0.000000905 0.000000469 30 6 0.000000055 0.000001149 0.000000630 31 6 0.000000323 0.000000936 0.000000183 32 1 0.000001000 -0.000001234 0.000000199 33 1 0.000000969 0.000000200 0.000000722 34 1 -0.000000165 -0.000000153 -0.000000116 35 1 0.000000044 0.000000897 0.000000452 36 1 -0.000000083 0.000000252 0.000000060 37 1 0.000000099 -0.000000531 -0.000000148 38 1 -0.000000066 -0.000001249 -0.000000505 39 1 -0.000000614 -0.000001347 -0.000000969 40 1 -0.000000482 -0.000000625 -0.000000570 41 1 -0.000000303 0.000000053 -0.000000101 42 1 -0.000000042 0.000001098 0.000000383 43 1 0.000000276 0.000001438 0.000000764 44 1 0.000000654 0.000000415 0.000000683 45 1 0.000000454 0.000000018 0.000000323 46 1 -0.000000705 0.000000579 -0.000000222 47 1 -0.000000701 0.000001104 -0.000000066 48 1 -0.000000657 0.000001017 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002154 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 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 19 33 DE= 4.55D-12 DEPred=-7.12D-11 R=-6.38D-02 Trust test=-6.38D-02 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00287 0.00301 0.00435 0.00713 Eigenvalues --- 0.00847 0.01015 0.01315 0.01547 0.01649 Eigenvalues --- 0.01833 0.01942 0.02029 0.02125 0.02127 Eigenvalues --- 0.02178 0.02186 0.02217 0.02220 0.02232 Eigenvalues --- 0.02238 0.02239 0.02256 0.02264 0.02281 Eigenvalues --- 0.02293 0.02299 0.02302 0.02344 0.02457 Eigenvalues --- 0.02520 0.02528 0.02844 0.03325 0.04368 Eigenvalues --- 0.04773 0.04964 0.05157 0.05473 0.05532 Eigenvalues --- 0.05615 0.05977 0.06752 0.06947 0.07260 Eigenvalues --- 0.07498 0.08321 0.08539 0.09587 0.12837 Eigenvalues --- 0.15103 0.15528 0.15789 0.15972 0.15990 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16021 0.16076 0.16237 0.17357 0.17381 Eigenvalues --- 0.18807 0.19465 0.21008 0.21996 0.22033 Eigenvalues --- 0.22590 0.23039 0.23174 0.23355 0.23676 Eigenvalues --- 0.24121 0.24547 0.24698 0.24851 0.24983 Eigenvalues --- 0.25005 0.25258 0.25778 0.26074 0.26356 Eigenvalues --- 0.28217 0.29266 0.29619 0.30330 0.31200 Eigenvalues --- 0.32785 0.32904 0.33946 0.34572 0.34666 Eigenvalues --- 0.34708 0.34920 0.34951 0.35186 0.35491 Eigenvalues --- 0.35534 0.35572 0.35589 0.35609 0.35667 Eigenvalues --- 0.35908 0.35997 0.36084 0.36279 0.36828 Eigenvalues --- 0.38427 0.40541 0.40767 0.42585 0.42771 Eigenvalues --- 0.43395 0.44046 0.45778 0.46111 0.46787 Eigenvalues --- 0.47007 0.47312 0.47432 0.47837 0.48090 Eigenvalues --- 0.48501 0.48671 0.49831 0.51567 0.51924 Eigenvalues --- 0.52664 0.53160 0.54074 0.55867 0.60095 Eigenvalues --- 0.64599 0.66901 1.30868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.90904278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83569 0.16431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65937 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55587 0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.232381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978133 7.926422 6.673790 2 9 0 -1.988849 10.819404 2.821672 3 9 0 2.368146 9.375474 -0.054394 4 8 0 1.084416 8.418270 4.470434 5 7 0 1.125785 11.197754 5.089107 6 7 0 2.143746 10.918684 5.934771 7 7 0 2.701443 12.623937 4.566412 8 7 0 -0.492435 7.381505 6.490009 9 7 0 3.769470 4.254675 11.989878 10 6 0 3.060368 11.797178 5.582698 11 6 0 1.479456 12.213716 4.284223 12 6 0 -0.101775 10.427964 5.116086 13 6 0 -0.055050 9.191346 4.179924 14 6 0 -1.351272 8.339415 4.374021 15 6 0 -1.369240 7.118144 3.444039 16 6 0 -1.478483 7.879642 5.803462 17 6 0 -2.193907 7.228558 8.034221 18 6 0 -0.874599 7.012626 7.765502 19 6 0 2.985456 4.722424 11.278446 20 6 0 0.120965 6.429659 8.682225 21 6 0 -0.114485 6.371206 10.060154 22 6 0 0.818230 5.809902 10.914098 23 6 0 2.013892 5.301716 10.397129 24 6 0 2.264383 5.361693 9.023633 25 6 0 1.322409 5.922175 8.177886 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179236 9.294619 1.966533 28 6 0 1.283829 9.733943 0.658678 29 6 0 0.321191 10.524502 0.058038 30 6 0 -0.790606 10.885543 0.808426 31 6 0 -0.892530 10.445722 2.114777 32 1 0 4.019161 11.848612 6.079461 33 1 0 0.823875 12.619182 3.527244 34 1 0 0.912124 7.972865 5.323128 35 1 0 -2.207683 8.975057 4.140856 36 1 0 -2.744178 7.002734 8.934822 37 1 0 -1.027565 6.781954 10.475300 38 1 0 0.628897 5.770702 11.980348 39 1 0 3.191622 4.967476 8.624422 40 1 0 1.511128 5.963289 7.112428 41 1 0 1.954118 8.677040 2.399297 42 1 0 0.441629 10.846931 -0.968926 43 1 0 -1.578958 11.502571 0.394469 44 1 0 -0.929809 11.080977 4.841721 45 1 0 -0.239751 10.104714 6.147103 46 1 0 -0.487260 6.499176 3.616925 47 1 0 -2.260355 6.514501 3.627477 48 1 0 -1.377488 7.428148 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918012 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647688 4.234243 4.799820 0.000000 5 N 5.482243 3.871092 5.596406 2.847806 0.000000 6 N 5.977744 5.174899 6.188856 3.085211 1.352506 7 N 7.665852 5.319709 5.658219 4.506842 2.188586 8 N 2.551354 5.245484 7.415392 2.764059 4.375491 9 N 9.341984 12.661355 13.162476 9.004836 10.139826 10 C 7.255118 5.837286 6.174191 4.069218 2.084599 11 C 6.630311 4.014013 5.260131 3.820489 1.343540 12 C 4.117960 2.996433 5.825985 2.421318 1.449209 13 C 4.045222 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875231 2.438870 3.849319 15 C 3.697721 3.804022 5.594875 2.960447 5.057135 16 C 1.734535 4.218263 7.165789 2.938628 4.278128 17 C 1.718370 6.333000 9.531383 4.986320 5.953870 18 C 2.540022 6.338341 8.789153 4.083019 5.355364 19 C 8.187360 11.551359 12.266426 7.976356 9.148563 20 C 3.984786 7.620188 9.489792 4.756259 6.054329 21 C 4.699643 8.700306 10.839426 6.072298 7.038831 22 C 6.072252 9.922810 11.637155 6.956669 7.940659 23 C 6.758155 10.190897 11.222983 6.760366 7.982926 24 C 6.291548 9.291981 9.926317 5.609510 7.129972 25 C 4.977346 7.977237 8.988286 4.475749 6.116450 26 C 5.273672 2.369966 3.620786 2.360646 3.012767 27 C 6.427593 3.618425 2.346101 2.654525 3.657218 28 C 7.590325 4.070281 1.346371 4.037357 4.668663 29 C 7.836054 3.613990 2.350091 4.948532 5.139289 30 C 6.924173 2.343784 3.605895 4.797233 4.700453 31 C 5.610812 1.356928 4.059894 3.683476 3.672299 32 H 8.043565 6.911486 6.816629 4.792592 3.126666 33 H 6.810141 3.412982 5.072922 4.313369 2.133313 34 H 4.118319 4.772390 5.745002 0.977321 3.240420 35 H 2.847628 2.278102 6.220825 3.355078 4.117228 36 H 2.453610 7.246247 10.609984 6.049185 6.882175 37 H 4.423347 8.706497 11.363611 6.572397 7.290218 38 H 6.768851 10.780692 12.682838 7.975958 8.785727 39 H 7.115210 9.734179 9.768849 5.796888 7.455367 40 H 4.919325 7.364936 7.983785 3.631686 5.625117 41 H 6.569766 4.507229 2.584536 2.261185 3.778255 42 H 8.867653 4.502956 2.590950 5.991511 6.106628 43 H 7.360462 2.554612 4.506179 5.763676 5.426617 44 H 4.183698 2.295775 6.144688 3.359310 2.073718 45 H 3.538516 3.824737 6.766940 2.721898 2.044207 46 H 4.193555 4.642366 5.468548 2.623274 5.181300 47 H 3.433475 4.388078 6.569958 3.939848 5.961138 48 H 4.592863 3.471893 4.882123 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446276 6.433054 0.000000 9 N 9.149662 11.238020 7.628202 0.000000 10 C 1.317537 1.358380 5.739668 9.921902 0.000000 11 C 2.200613 1.319532 5.666049 11.312277 2.087780 12 C 2.439962 3.603120 3.364698 10.017238 3.477301 13 C 3.301194 4.419311 2.967039 9.999652 4.296972 14 C 4.615594 5.900732 2.476408 10.045316 5.734073 15 C 5.743598 6.938584 3.180578 10.374833 6.788863 16 C 4.730069 6.442857 1.300684 8.885558 5.999749 17 C 6.069592 8.068474 2.302822 7.749392 7.381711 18 C 5.264909 7.383026 1.381667 6.857042 6.568145 19 C 8.225386 10.371402 6.488110 1.157412 9.082912 20 C 5.638394 7.871968 2.467404 5.383559 6.859841 21 C 6.542014 8.786769 3.729543 4.825831 7.718061 22 C 7.256056 9.501089 4.874459 3.505118 8.324571 23 C 7.174945 9.385357 5.086530 2.591370 8.152600 24 C 6.358912 8.532176 4.254285 3.505622 7.340918 25 C 5.538164 7.736802 2.876149 4.827002 6.653658 26 C 4.022535 4.375436 4.426656 11.337052 4.657480 27 C 4.394858 4.490083 5.188094 11.514243 4.783107 28 C 5.475420 5.062813 6.534026 12.829532 5.626634 29 C 6.165474 5.513498 7.204905 13.912950 6.296401 30 C 5.906854 5.416538 6.681884 13.776341 6.201190 31 C 4.902551 4.865365 5.356505 12.553124 5.429393 32 H 2.098305 2.151006 6.362240 9.626175 1.081066 33 H 3.229542 2.145963 6.159863 12.257964 3.146822 34 H 3.250976 5.040511 1.919402 8.150762 4.394052 35 H 5.092224 6.131472 3.316625 10.936888 6.147816 36 H 6.944550 8.963020 3.345285 7.701481 8.241128 37 H 6.912752 9.107647 4.065510 5.629621 8.111795 38 H 8.083655 10.306732 5.830600 3.487353 9.119231 39 H 6.614313 8.679235 4.894439 3.488308 7.477576 40 H 5.132545 7.229335 2.532391 5.639946 6.226916 41 H 4.190525 4.564305 4.939429 10.715973 4.592722 42 H 7.110793 6.237346 8.277521 14.915193 7.119308 43 H 6.700328 6.081481 7.437696 14.683024 6.966194 44 H 3.266166 3.955062 4.073603 10.944304 4.121105 45 H 2.527585 4.182785 2.756321 9.188843 3.751503 46 H 5.641511 6.970083 3.005518 9.657323 6.672238 47 H 6.642027 7.926301 3.474381 10.554400 7.748526 48 H 6.090406 6.952464 4.187078 11.338870 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976870 2.526381 1.506942 2.481671 17 C 7.239329 4.809234 4.825230 3.916771 4.664979 18 C 6.686719 4.391036 4.274909 3.672836 4.350959 19 C 10.358892 8.947562 8.922160 8.919693 9.277973 20 C 7.392106 5.362220 5.284752 4.937132 5.489382 21 C 8.368808 6.395409 6.521796 6.142931 6.775346 22 C 9.241283 7.469261 7.585900 7.340149 7.892928 23 C 9.242781 7.657930 7.619933 7.538553 7.942950 24 C 8.368293 6.821637 6.596023 6.599900 6.886233 25 C 7.400592 5.630724 5.344957 5.240325 5.575359 26 C 3.313267 2.515617 1.525463 2.537334 2.997960 27 C 3.739377 3.584012 2.536381 3.621034 3.662622 28 C 4.396830 4.719115 3.806072 4.763637 4.651819 29 C 4.696345 5.076619 4.348426 5.118539 5.091742 30 C 4.358714 4.386319 3.844262 4.417078 4.634066 31 C 3.668598 3.103782 2.557277 3.122684 3.614826 32 H 3.131499 4.464129 5.221925 6.638112 7.639218 33 H 1.080373 2.860539 3.598411 4.874905 5.922677 34 H 4.402954 2.664276 1.930553 2.481557 3.076711 35 H 4.909629 2.738039 2.163824 1.091717 2.153292 36 H 8.162199 5.770377 5.884768 4.952556 5.661491 37 H 8.609217 6.547645 6.810485 6.305242 7.047581 38 H 10.073044 8.327188 8.544892 8.268951 8.869989 39 H 8.618401 7.278174 6.937976 7.076282 7.229329 40 H 6.860582 5.149773 4.633880 4.619327 4.804923 41 H 4.035632 3.830584 2.733478 3.865117 3.816590 42 H 5.526369 6.123576 5.431235 6.168404 6.054533 43 H 4.998981 5.062659 4.689747 5.088637 5.344816 44 H 2.720011 1.089653 2.184922 2.812923 4.225004 45 H 3.297557 1.089277 2.176728 2.737805 4.183527 46 H 6.080233 4.222731 2.784161 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884076 4.244453 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452100 2.418957 25 C 4.161077 3.753898 2.487164 3.717338 1.398343 26 C 3.869691 6.254440 5.761814 10.288133 6.767202 27 C 4.877259 7.243172 6.561537 10.529916 7.377565 28 C 6.126794 8.530547 7.910204 11.865510 8.754876 29 C 6.576017 8.989352 8.553840 12.909685 9.549054 30 C 5.870179 8.219179 7.962879 12.722578 9.092996 31 C 4.531501 6.861744 6.611895 11.479013 7.764490 32 H 6.786235 7.985499 7.083670 8.881472 7.164870 33 H 5.739796 7.647135 7.230568 11.274412 8.085673 34 H 2.440167 4.189444 3.174843 7.094356 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644115 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673275 3.401507 40 H 3.784650 4.022174 2.686876 4.590108 2.148096 41 H 4.899687 7.145389 6.290316 9.774556 6.919997 42 H 7.639167 10.054617 9.629360 13.927626 10.618844 43 H 6.510984 8.775600 8.659552 13.611217 9.864638 44 H 3.387408 5.160536 5.010291 9.858597 6.122774 45 H 2.569726 3.956288 3.547289 8.105658 4.479174 46 H 2.769324 4.791361 4.198136 8.597413 5.102160 47 H 2.685115 4.464715 4.392232 9.448143 5.588235 48 H 3.436938 5.698732 5.407191 10.257777 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070644 9.025596 7.924995 6.718393 27 C 8.702113 9.608981 9.365622 8.151571 7.069285 28 C 10.082214 10.990384 10.724508 9.489496 8.430277 29 C 10.838912 11.846035 11.706389 10.526751 9.387001 30 C 10.316533 11.422570 11.444980 10.360285 9.132842 31 C 8.963038 10.091857 10.173763 9.140336 7.882241 32 H 7.933153 8.371720 8.094765 7.336723 6.840944 33 H 9.088269 10.046489 10.107264 9.217185 8.168654 34 H 5.104768 5.995513 5.839043 4.726580 3.538829 35 H 6.797030 8.065430 8.393812 7.543029 6.170838 36 H 2.929247 4.246309 5.260327 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263457 9.056079 8.681113 7.414150 6.432763 42 H 11.915620 12.912001 12.743965 11.543895 10.425602 43 H 11.040881 12.199000 12.304974 11.266948 10.007014 44 H 7.076634 8.228830 8.539778 7.771838 6.543373 45 H 5.409875 6.502998 6.797825 6.086162 4.904902 46 H 6.455273 7.445008 7.325356 6.172350 4.940668 47 H 6.782672 7.941599 8.097421 7.135876 5.821793 48 H 7.837340 8.942435 8.944962 7.838052 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612863 6.429522 7.189282 7.200359 33 H 3.166052 3.689826 4.094487 4.083597 3.606109 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308996 8.318833 9.600985 10.029788 9.215800 37 H 8.331434 9.142351 10.508228 11.151016 10.504477 38 H 10.045930 10.630021 12.013177 12.838799 12.368849 39 H 8.148929 8.191541 9.476917 10.606736 10.581656 40 H 5.904825 6.139067 7.477994 8.484399 8.322680 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488535 5.708027 6.129240 5.423523 46 H 3.319634 3.649042 4.727759 5.433463 5.217269 47 H 4.007835 4.724254 5.633810 5.956960 5.404925 48 H 2.671944 3.194769 3.927322 4.236440 3.850212 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108864 4.161424 0.000000 34 H 4.434559 5.024652 4.982092 0.000000 35 H 2.827981 7.126647 4.779802 3.483583 0.000000 36 H 7.861029 8.796498 8.574229 5.230109 5.211526 37 H 9.129062 8.394276 9.261563 5.632543 6.806435 38 H 11.022705 9.124437 10.880931 7.017714 8.931501 39 H 9.437529 7.383202 9.494001 5.012686 8.081804 40 H 7.130658 6.480299 7.591230 2.756592 5.632987 41 H 3.363420 5.278909 4.253257 3.182830 4.521331 42 H 3.383811 7.967550 4.847941 6.933366 6.052490 43 H 2.132504 7.986101 4.103011 6.554082 4.562788 44 H 2.800207 5.158835 2.677561 3.644836 2.561068 45 H 4.099031 4.602618 3.783848 2.559400 3.028846 46 H 4.242160 7.415415 6.259520 2.653520 3.060121 47 H 4.428736 8.596353 6.840296 3.881583 2.514094 48 H 3.069371 7.887896 5.750518 3.754538 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814966 10.099483 7.351494 5.456583 42 H 11.091053 12.233269 13.909955 11.582866 9.502740 43 H 9.723369 11.145017 13.113410 11.541145 9.239223 44 H 6.056193 7.087197 9.032639 8.286731 6.107783 45 H 4.864753 5.513137 7.318809 6.656024 4.598786 46 H 5.798904 6.885434 8.468962 6.399633 4.061930 47 H 5.351670 6.963044 8.869693 7.555581 5.164572 48 H 6.691892 8.110853 9.929643 8.105703 5.719928 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514109 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490851 6.387162 6.050619 4.763284 4.411685 47 H 4.893545 6.870050 5.983100 4.908914 4.829180 48 H 3.557995 5.131485 4.544763 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493568527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000009 -0.000010 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3098 756. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000040 0.000000791 0.000000272 2 9 0.000000355 0.000001107 0.000000629 3 9 -0.000000374 0.000000413 -0.000000087 4 8 -0.000000204 0.000000017 -0.000000136 5 7 0.000000734 -0.000000391 0.000000507 6 7 0.000000649 -0.000000505 0.000000129 7 7 0.000001230 -0.000000438 0.000000476 8 7 -0.000000238 -0.000000090 -0.000000193 9 7 -0.000000352 -0.000002223 -0.000001034 10 6 0.000000884 -0.000000816 0.000000269 11 6 0.000000849 -0.000000120 0.000000543 12 6 0.000000545 0.000000244 0.000000393 13 6 0.000000102 0.000000385 0.000000167 14 6 -0.000000201 0.000000601 0.000000173 15 6 -0.000000633 0.000000814 -0.000000087 16 6 -0.000000207 0.000000539 0.000000074 17 6 -0.000000056 0.000000306 0.000000070 18 6 -0.000000189 -0.000000050 -0.000000083 19 6 -0.000000780 -0.000001545 -0.000001299 20 6 -0.000000243 -0.000000497 -0.000000374 21 6 -0.000000040 -0.000000676 -0.000000250 22 6 0.000000051 -0.000001145 -0.000000576 23 6 -0.000000291 -0.000001399 -0.000000664 24 6 -0.000000546 -0.000001244 -0.000000602 25 6 -0.000000356 -0.000000833 -0.000000560 26 6 0.000000091 0.000000533 0.000000198 27 6 -0.000000250 0.000000420 0.000000083 28 6 -0.000000155 0.000000543 0.000000154 29 6 -0.000000035 0.000000970 0.000000319 30 6 0.000000101 0.000001158 0.000000513 31 6 0.000000180 0.000000894 0.000000602 32 1 0.000000995 -0.000001139 0.000000171 33 1 0.000000917 0.000000207 0.000000608 34 1 -0.000000183 -0.000000143 -0.000000161 35 1 -0.000000007 0.000000937 0.000000376 36 1 -0.000000038 0.000000281 0.000000098 37 1 0.000000077 -0.000000428 -0.000000143 38 1 -0.000000035 -0.000001171 -0.000000557 39 1 -0.000000704 -0.000001411 -0.000000972 40 1 -0.000000562 -0.000000666 -0.000000605 41 1 -0.000000301 0.000000101 -0.000000160 42 1 -0.000000066 0.000001109 0.000000381 43 1 0.000000249 0.000001436 0.000000726 44 1 0.000000684 0.000000425 0.000000614 45 1 0.000000521 0.000000071 0.000000317 46 1 -0.000000784 0.000000558 -0.000000266 47 1 -0.000000764 0.000001058 -0.000000069 48 1 -0.000000656 0.000001011 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000105 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 19 34 DE= -5.87D-11 DEPred=-1.23D-11 R= 4.76D+00 Trust test= 4.76D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00269 0.00361 0.00420 0.00580 Eigenvalues --- 0.00852 0.01000 0.01316 0.01502 0.01659 Eigenvalues --- 0.01830 0.01949 0.02086 0.02125 0.02136 Eigenvalues --- 0.02179 0.02184 0.02216 0.02219 0.02232 Eigenvalues --- 0.02235 0.02242 0.02259 0.02265 0.02276 Eigenvalues --- 0.02293 0.02299 0.02308 0.02336 0.02448 Eigenvalues --- 0.02522 0.02577 0.02838 0.03399 0.04343 Eigenvalues --- 0.04769 0.05087 0.05150 0.05522 0.05535 Eigenvalues --- 0.05614 0.06010 0.06751 0.06956 0.06998 Eigenvalues --- 0.07273 0.08548 0.08574 0.09571 0.12781 Eigenvalues --- 0.15024 0.15651 0.15798 0.15965 0.15989 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16092 0.16251 0.17327 0.17416 Eigenvalues --- 0.18939 0.19539 0.20328 0.22027 0.22030 Eigenvalues --- 0.22421 0.23026 0.23337 0.23495 0.23667 Eigenvalues --- 0.24097 0.24489 0.24625 0.24847 0.24984 Eigenvalues --- 0.24999 0.25269 0.25793 0.26080 0.26915 Eigenvalues --- 0.28217 0.29413 0.29609 0.30221 0.31287 Eigenvalues --- 0.32878 0.33206 0.34033 0.34568 0.34660 Eigenvalues --- 0.34708 0.34929 0.35042 0.35450 0.35489 Eigenvalues --- 0.35554 0.35570 0.35607 0.35630 0.35668 Eigenvalues --- 0.35922 0.36075 0.36146 0.36311 0.36812 Eigenvalues --- 0.39047 0.40801 0.41252 0.42483 0.42809 Eigenvalues --- 0.43360 0.44037 0.46035 0.46119 0.46793 Eigenvalues --- 0.47050 0.47313 0.47437 0.47880 0.48205 Eigenvalues --- 0.48559 0.49197 0.50269 0.51521 0.52090 Eigenvalues --- 0.52684 0.53127 0.54051 0.55855 0.60126 Eigenvalues --- 0.64528 0.66957 1.31183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.74510098D-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: 0.36518 0.63482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 0.00000 2.65937 R6 1.84687 0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 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-0.00028 D98 -3.13388 0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D100 0.00429 0.00000 -0.00000 0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12678 D102 0.01497 0.00000 0.00000 -0.00000 0.00000 0.01497 D103 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 0.00000 0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 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 0.000019 0.000004 NO Predicted change in Energy=-3.873173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978124 7.926448 6.673798 2 9 0 -1.988850 10.819394 2.821668 3 9 0 2.368157 9.375483 -0.054388 4 8 0 1.084420 8.418273 4.470437 5 7 0 1.125775 11.197762 5.089105 6 7 0 2.143741 10.918696 5.934764 7 7 0 2.701419 12.623962 4.566412 8 7 0 -0.492434 7.381496 6.490006 9 7 0 3.769461 4.254647 11.989871 10 6 0 3.060355 11.797200 5.582693 11 6 0 1.479435 12.213731 4.284225 12 6 0 -0.101779 10.427962 5.116085 13 6 0 -0.055047 9.191345 4.179925 14 6 0 -1.351267 8.339409 4.374020 15 6 0 -1.369227 7.118135 3.444042 16 6 0 -1.478480 7.879642 5.803462 17 6 0 -2.193899 7.228583 8.034229 18 6 0 -0.874596 7.012631 7.765504 19 6 0 2.985449 4.722401 11.278440 20 6 0 0.120966 6.429657 8.682226 21 6 0 -0.114472 6.371225 10.060158 22 6 0 0.818240 5.809914 10.914100 23 6 0 2.013888 5.301700 10.397126 24 6 0 2.264367 5.361656 9.023627 25 6 0 1.322395 5.922145 8.177882 26 6 0 0.070075 9.649266 2.730205 27 6 0 1.179243 9.294622 1.966536 28 6 0 1.283837 9.733947 0.658681 29 6 0 0.321197 10.524501 0.058039 30 6 0 -0.790603 10.885537 0.808424 31 6 0 -0.892528 10.445716 2.114776 32 1 0 4.019149 11.848639 6.079452 33 1 0 0.823847 12.619196 3.527251 34 1 0 0.912127 7.972864 5.323128 35 1 0 -2.207679 8.975047 4.140849 36 1 0 -2.744168 7.002773 8.934836 37 1 0 -1.027541 6.781996 10.475307 38 1 0 0.628916 5.770731 11.980351 39 1 0 3.191595 4.967417 8.624412 40 1 0 1.511105 5.963243 7.112421 41 1 0 1.954127 8.677047 2.399301 42 1 0 0.441635 10.846930 -0.968925 43 1 0 -1.578958 11.502562 0.394466 44 1 0 -0.929818 11.080970 4.841721 45 1 0 -0.239752 10.104713 6.147103 46 1 0 -0.487246 6.499170 3.616934 47 1 0 -2.260340 6.514490 3.627476 48 1 0 -1.377470 7.428136 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917998 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647683 4.234243 4.799821 0.000000 5 N 5.482220 3.871088 5.596404 2.847809 0.000000 6 N 5.977727 5.174895 6.188846 3.085211 1.352506 7 N 7.665828 5.319701 5.658222 4.506852 2.188586 8 N 2.551354 5.245485 7.415394 2.764061 4.375501 9 N 9.341984 12.661359 13.162477 9.004838 10.139847 10 C 7.255098 5.837280 6.174184 4.069223 2.084599 11 C 6.630285 4.014007 5.260138 3.820499 1.343540 12 C 4.117937 2.996432 5.825984 2.421318 1.449210 13 C 4.045213 2.869669 4.882134 1.407275 2.499332 14 C 2.847136 2.994434 5.875232 2.438870 3.849320 15 C 3.697736 3.804025 5.594879 2.960445 5.057136 16 C 1.734535 4.218260 7.165791 2.938628 4.278127 17 C 1.718370 6.332990 9.531383 4.986317 5.953854 18 C 2.540022 6.338337 8.789154 4.083018 5.355363 19 C 8.187359 11.551363 12.266427 7.976358 9.148583 20 C 3.984786 7.620187 9.489794 4.756259 6.054336 21 C 4.699643 8.700301 10.839421 6.072291 7.038824 22 C 6.072253 9.922807 11.637150 6.956664 7.940658 23 C 6.758155 10.190899 11.222984 6.760368 7.982943 24 C 6.291547 9.291989 9.926325 5.609520 7.130006 25 C 4.977345 7.977244 8.988294 4.475760 6.116481 26 C 5.273666 2.369966 3.620787 2.360646 3.012765 27 C 6.427591 3.618425 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668660 29 C 7.836049 3.613990 2.350091 4.948532 5.139285 30 C 6.924166 2.343784 3.605894 4.797233 4.700448 31 C 5.610803 1.356928 4.059894 3.683476 3.672295 32 H 8.043548 6.911480 6.816618 4.792596 3.126666 33 H 6.810112 3.412975 5.072938 4.313380 2.133313 34 H 4.118315 4.772390 5.745002 0.977321 3.240429 35 H 2.847627 2.278100 6.220823 3.355078 4.117229 36 H 2.453610 7.246235 10.609984 6.049181 6.882154 37 H 4.423348 8.706485 11.363601 6.572385 7.290195 38 H 6.768852 10.780685 12.682829 7.975949 8.785716 39 H 7.115209 9.734192 9.768862 5.796904 7.455415 40 H 4.919323 7.364948 7.983801 3.631709 5.625164 41 H 6.569766 4.507229 2.584536 2.261185 3.778255 42 H 8.867649 4.502956 2.590950 5.991512 6.106624 43 H 7.360453 2.554612 4.506179 5.763677 5.426612 44 H 4.183667 2.295775 6.144690 3.359310 2.073718 45 H 3.538492 3.824739 6.766939 2.721896 2.044207 46 H 4.193569 4.642370 5.468556 2.623273 5.181302 47 H 3.433499 4.388079 6.569961 3.939847 5.961138 48 H 4.592876 3.471898 4.882124 3.367057 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433068 0.000000 9 N 9.149691 11.238056 7.628201 0.000000 10 C 1.317537 1.358380 5.739683 9.921939 0.000000 11 C 2.200613 1.319532 5.666060 11.312304 2.087780 12 C 2.439962 3.603120 3.364703 10.017248 3.477301 13 C 3.301192 4.419314 2.967042 9.999656 4.296972 14 C 4.615595 5.900735 2.476407 10.045314 5.734075 15 C 5.743597 6.938588 3.180570 10.374820 6.788864 16 C 4.730071 6.442858 1.300684 8.885558 5.999751 17 C 6.069580 8.068457 2.302822 7.749392 7.381698 18 C 5.264912 7.383028 1.381667 6.857042 6.568150 19 C 8.225413 10.371435 6.488109 1.157412 9.082947 20 C 5.638407 7.871980 2.467404 5.383559 6.859856 21 C 6.542009 8.786763 3.729542 4.825831 7.718058 22 C 7.256059 9.501092 4.874458 3.505118 8.324576 23 C 7.174969 9.385384 5.086530 2.591370 8.152630 24 C 6.358955 8.532224 4.254285 3.505622 7.340970 25 C 5.538204 7.736845 2.876150 4.827002 6.653704 26 C 4.022529 4.375436 4.426658 11.337054 4.657476 27 C 4.394850 4.490087 5.188096 11.514245 4.783102 28 C 5.475410 5.062814 6.534028 12.829534 5.626626 29 C 6.165465 5.513495 7.204907 13.912952 6.296392 30 C 5.906846 5.416531 6.681885 13.776344 6.201181 31 C 4.902545 4.865360 5.356507 12.553127 5.429387 32 H 2.098306 2.151006 6.362257 9.626221 1.081066 33 H 3.229542 2.145963 6.159871 12.257988 3.146822 34 H 3.250984 5.040526 1.919404 8.150764 4.394065 35 H 5.092226 6.131471 3.316626 10.936889 6.147816 36 H 6.944533 8.962997 3.345285 7.701481 8.241109 37 H 6.912731 9.107620 4.065509 5.629621 8.111771 38 H 8.083647 10.306722 5.830598 3.487353 9.119224 39 H 6.614373 8.679304 4.894440 3.488307 7.477647 40 H 5.132603 7.229397 2.532392 5.639946 6.226981 41 H 4.190518 4.564313 4.939431 10.715974 4.592720 42 H 7.110783 6.237341 8.277522 14.915195 7.119298 43 H 6.700320 6.081472 7.437697 14.683027 6.966185 44 H 3.266166 3.955061 4.073605 10.944312 4.121105 45 H 2.527587 4.182785 2.756327 9.188853 3.751503 46 H 5.641511 6.970091 3.005507 9.657304 6.672241 47 H 6.642028 7.926304 3.474373 10.554385 7.748528 48 H 6.090402 6.952466 4.187070 11.338855 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799094 2.544393 1.563219 0.000000 15 C 5.897956 3.918815 2.562575 1.535152 0.000000 16 C 5.462752 2.976865 2.526380 1.506942 2.481671 17 C 7.239310 4.809216 4.825224 3.916771 4.664987 18 C 6.686718 4.391031 4.274907 3.672835 4.350957 19 C 10.358917 8.947571 8.922164 8.919691 9.277960 20 C 7.392115 5.362221 5.284753 4.937131 5.489376 21 C 8.368800 6.395399 6.521790 6.142929 6.775343 22 C 9.241281 7.469255 7.585896 7.340147 7.892922 23 C 9.242801 7.657937 7.619936 7.538551 7.942939 24 C 8.368332 6.821656 6.596033 6.599899 6.886217 25 C 7.400627 5.630742 5.344967 5.240325 5.575344 26 C 3.313270 2.515617 1.525462 2.537334 2.997962 27 C 3.739384 3.584012 2.536381 3.621035 3.662625 28 C 4.396835 4.719115 3.806072 4.763638 4.651823 29 C 4.696346 5.076619 4.348426 5.118540 5.091746 30 C 4.358711 4.386319 3.844262 4.417078 4.634070 31 C 3.668596 3.103781 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221925 6.638115 7.639218 33 H 1.080373 2.860539 3.598416 4.874906 5.922683 34 H 4.402967 2.664279 1.930553 2.481555 3.076703 35 H 4.909628 2.738041 2.163825 1.091717 2.153292 36 H 8.162174 5.770355 5.884760 4.952557 5.661501 37 H 8.609191 6.547623 6.810473 6.305239 7.047583 38 H 10.073032 8.327176 8.544885 8.268949 8.869986 39 H 8.618456 7.278202 6.937991 7.076282 7.229310 40 H 6.860634 5.149803 4.633898 4.619327 4.804903 41 H 4.035642 3.830584 2.733478 3.865119 3.816592 42 H 5.526370 6.123576 5.431235 6.168405 6.054537 43 H 4.998976 5.062659 4.689747 5.088637 5.344820 44 H 2.720009 1.089653 2.184921 2.812920 4.225003 45 H 3.297556 1.089277 2.176728 2.737807 4.183527 46 H 6.080241 4.222731 2.784163 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244453 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418956 25 C 4.161078 3.753897 2.487164 3.717338 1.398343 26 C 3.869690 6.254435 5.761812 10.288136 6.767202 27 C 4.877260 7.243170 6.561537 10.529917 7.377565 28 C 6.126794 8.530545 7.910203 11.865512 8.754877 29 C 6.576017 8.989349 8.553839 12.909687 9.549054 30 C 5.870177 8.219173 7.962877 12.722581 9.092996 31 C 4.531499 6.861738 6.611893 11.479016 7.764490 32 H 6.786239 7.985489 7.083677 8.881514 7.164889 33 H 5.739792 7.647114 7.230564 11.274433 8.085679 34 H 2.440166 4.189441 3.174842 7.094358 3.780338 35 H 2.120360 4.267169 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673274 3.401507 40 H 3.784650 4.022173 2.686876 4.590109 2.148096 41 H 4.899689 7.145389 6.290317 9.774557 6.919999 42 H 7.639166 10.054614 9.629359 13.927628 10.618844 43 H 6.510982 8.775593 8.659550 13.611220 9.864637 44 H 3.387399 5.160513 5.010283 9.858604 6.122772 45 H 2.569723 3.956268 3.547283 8.105667 4.479174 46 H 2.769323 4.791368 4.198132 8.597395 5.102150 47 H 2.685118 4.464730 4.392232 9.448129 5.588229 48 H 3.436938 5.698740 5.407189 10.257764 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031676 9.070640 9.025598 7.925003 6.718402 27 C 8.702107 9.608976 9.365624 8.151580 7.069294 28 C 10.082209 10.990379 10.724509 9.489504 8.430285 29 C 10.838906 11.846031 11.706390 10.526758 9.387009 30 C 10.316527 11.422565 11.444982 10.360292 9.132849 31 C 8.963032 10.091853 10.173765 9.140344 7.882248 32 H 7.933152 8.371728 8.094801 7.336782 6.840996 33 H 9.088259 10.046486 10.107281 9.217219 8.168685 34 H 5.104762 5.995509 5.839045 4.726589 3.538839 35 H 6.797030 8.065431 8.393814 7.543031 6.170840 36 H 2.929249 4.246310 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263452 9.056075 8.681114 7.414159 6.432773 42 H 11.915614 12.911996 12.743966 11.543902 10.425609 43 H 11.040876 12.198996 12.304976 11.266956 10.007021 44 H 7.076621 8.228822 8.539783 7.771853 6.543387 45 H 5.409863 6.502992 6.797832 6.086180 4.904920 46 H 6.455266 7.444998 7.325340 6.172329 4.940648 47 H 6.782674 7.941597 8.097409 7.135856 5.821774 48 H 7.837336 8.942428 8.944950 7.838036 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612856 6.429512 7.189271 7.200349 33 H 3.166060 3.689841 4.094501 4.083605 3.606111 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046321 4.094280 36 H 7.308990 8.318830 9.600983 10.029783 9.215793 37 H 8.331423 9.142340 10.508217 11.151005 10.504466 38 H 10.045922 10.630013 12.013169 12.838791 12.368841 39 H 8.148943 8.191556 9.476931 10.606749 10.581669 40 H 5.904841 6.139084 7.478009 8.484413 8.322693 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975772 4.040428 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319639 3.649049 4.727767 5.433471 5.217276 47 H 4.007836 4.724256 5.633812 5.956963 5.404927 48 H 2.671945 3.194769 3.927324 4.236444 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466176 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434558 5.024664 4.982105 0.000000 35 H 2.827979 7.126648 4.779799 3.483582 0.000000 36 H 7.861021 8.796482 8.574200 5.230105 5.211525 37 H 9.129050 8.394254 9.261535 5.632532 6.806435 38 H 11.022697 9.124432 10.880918 7.017707 8.931501 39 H 9.437542 7.383284 9.494051 5.012700 8.081807 40 H 7.130672 6.480370 7.591276 2.756614 5.632989 41 H 3.363420 5.278904 4.253274 3.182830 4.521330 42 H 3.383811 7.967538 4.847949 6.933366 6.052488 43 H 2.132504 7.986091 4.103009 6.554082 4.562785 44 H 2.800208 5.158835 2.677558 3.644837 2.561067 45 H 4.099032 4.602619 3.783846 2.559402 3.028851 46 H 4.242165 7.415418 6.259531 2.653511 3.060122 47 H 4.428737 8.596355 6.840299 3.881576 2.514093 48 H 3.069376 7.887893 5.750525 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814955 10.099474 7.351509 5.456601 42 H 11.091049 12.233259 13.909947 11.582878 9.502753 43 H 9.723360 11.145006 13.113403 11.541157 9.239235 44 H 6.056166 7.087173 9.032626 8.286756 6.107808 45 H 4.864729 5.513113 7.318795 6.656051 4.598816 46 H 5.798914 6.885433 8.468955 6.399608 4.061903 47 H 5.351689 6.963055 8.869695 7.555554 5.164544 48 H 6.691902 8.110854 9.929639 8.105683 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974886 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490857 6.387170 6.050625 4.763283 4.411683 47 H 4.893547 6.870052 5.983101 4.908912 4.829181 48 H 3.557993 5.131489 4.544768 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493147068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000005 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1118. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000160 0.000000696 0.000000287 2 9 0.000000258 0.000001171 0.000000685 3 9 -0.000000424 0.000000400 -0.000000043 4 8 -0.000000164 0.000000051 -0.000000185 5 7 0.000000607 -0.000000435 0.000000578 6 7 0.000000639 -0.000000574 0.000000143 7 7 0.000001217 -0.000000571 0.000000596 8 7 -0.000000169 0.000000087 -0.000000196 9 7 -0.000000415 -0.000002165 -0.000001085 10 6 0.000001026 -0.000000587 0.000000116 11 6 0.000000845 -0.000000140 0.000000445 12 6 0.000000648 0.000000526 0.000000400 13 6 0.000000016 0.000000078 0.000000286 14 6 -0.000000174 0.000000736 0.000000046 15 6 -0.000000711 0.000000747 -0.000000115 16 6 0.000000001 0.000000506 0.000000242 17 6 0.000000003 0.000000218 0.000000070 18 6 -0.000000233 -0.000000033 -0.000000089 19 6 -0.000000530 -0.000001707 -0.000001090 20 6 -0.000000250 -0.000000518 -0.000000414 21 6 -0.000000073 -0.000000674 -0.000000247 22 6 -0.000000260 -0.000001082 -0.000000505 23 6 -0.000000247 -0.000001398 -0.000000732 24 6 -0.000000471 -0.000001164 -0.000000798 25 6 -0.000000450 -0.000000772 -0.000000579 26 6 0.000000107 0.000000573 0.000000177 27 6 -0.000000242 0.000000379 0.000000113 28 6 -0.000000166 0.000000622 -0.000000048 29 6 -0.000000044 0.000000923 0.000000444 30 6 0.000000101 0.000001145 0.000000580 31 6 0.000000271 0.000000927 0.000000308 32 1 0.000000982 -0.000001198 0.000000183 33 1 0.000000927 0.000000218 0.000000636 34 1 -0.000000187 -0.000000137 -0.000000133 35 1 0.000000009 0.000000915 0.000000411 36 1 -0.000000067 0.000000236 0.000000072 37 1 0.000000066 -0.000000508 -0.000000157 38 1 -0.000000059 -0.000001242 -0.000000528 39 1 -0.000000641 -0.000001352 -0.000000962 40 1 -0.000000512 -0.000000616 -0.000000584 41 1 -0.000000300 0.000000066 -0.000000124 42 1 -0.000000053 0.000001100 0.000000389 43 1 0.000000273 0.000001436 0.000000750 44 1 0.000000666 0.000000422 0.000000650 45 1 0.000000490 0.000000016 0.000000313 46 1 -0.000000752 0.000000574 -0.000000246 47 1 -0.000000742 0.000001083 -0.000000061 48 1 -0.000000656 0.000001021 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002165 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000049 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 19 35 DE= 1.68D-11 DEPred=-3.87D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00256 0.00298 0.00422 0.00658 Eigenvalues --- 0.00853 0.01017 0.01313 0.01540 0.01650 Eigenvalues --- 0.01832 0.01945 0.02102 0.02125 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02220 0.02232 Eigenvalues --- 0.02238 0.02239 0.02256 0.02264 0.02284 Eigenvalues --- 0.02292 0.02303 0.02304 0.02334 0.02464 Eigenvalues --- 0.02522 0.02567 0.02841 0.03348 0.04357 Eigenvalues --- 0.04780 0.04944 0.05146 0.05462 0.05519 Eigenvalues --- 0.05607 0.06000 0.06745 0.06880 0.07085 Eigenvalues --- 0.07308 0.08358 0.08575 0.09577 0.12788 Eigenvalues --- 0.14845 0.15553 0.15756 0.15970 0.15983 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16012 Eigenvalues --- 0.16024 0.16078 0.16205 0.17185 0.17374 Eigenvalues --- 0.18739 0.19400 0.21211 0.22027 0.22049 Eigenvalues --- 0.22616 0.23039 0.23215 0.23381 0.23686 Eigenvalues --- 0.24148 0.24573 0.24804 0.24872 0.24995 Eigenvalues --- 0.24999 0.25317 0.25794 0.26072 0.26459 Eigenvalues --- 0.28261 0.29302 0.29547 0.30272 0.31222 Eigenvalues --- 0.32918 0.33116 0.33994 0.34554 0.34642 Eigenvalues --- 0.34709 0.34921 0.34977 0.35346 0.35487 Eigenvalues --- 0.35536 0.35573 0.35589 0.35606 0.35672 Eigenvalues --- 0.35915 0.36013 0.36093 0.36294 0.36998 Eigenvalues --- 0.38558 0.40401 0.40760 0.42589 0.42775 Eigenvalues --- 0.43447 0.44161 0.45738 0.46111 0.46832 Eigenvalues --- 0.47039 0.47314 0.47396 0.47833 0.48103 Eigenvalues --- 0.48475 0.48770 0.49664 0.51520 0.51956 Eigenvalues --- 0.52606 0.53131 0.54055 0.55873 0.60091 Eigenvalues --- 0.64822 0.66923 1.30973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.26609246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32194805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 0.00000 0.00000 -0.00001 -0.00001 1.27169 D6 -0.83568 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93454 -0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 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D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000018 0.000004 NO Predicted change in Energy=-7.117478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926423 6.673791 2 9 0 -1.988850 10.819402 2.821671 3 9 0 2.368147 9.375477 -0.054393 4 8 0 1.084417 8.418272 4.470435 5 7 0 1.125784 11.197755 5.089106 6 7 0 2.143745 10.918686 5.934770 7 7 0 2.701442 12.623939 4.566410 8 7 0 -0.492434 7.381505 6.490009 9 7 0 3.769468 4.254670 11.989878 10 6 0 3.060367 11.797180 5.582696 11 6 0 1.479455 12.213716 4.284221 12 6 0 -0.101775 10.427965 5.116085 13 6 0 -0.055050 9.191346 4.179925 14 6 0 -1.351271 8.339415 4.374022 15 6 0 -1.369238 7.118143 3.444040 16 6 0 -1.478482 7.879643 5.803462 17 6 0 -2.193906 7.228559 8.034221 18 6 0 -0.874598 7.012626 7.765502 19 6 0 2.985455 4.722420 11.278446 20 6 0 0.120966 6.429658 8.682226 21 6 0 -0.114483 6.371208 10.060155 22 6 0 0.818231 5.809902 10.914099 23 6 0 2.013891 5.301713 10.397130 24 6 0 2.264382 5.361689 9.023633 25 6 0 1.322408 5.922172 8.177887 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179237 9.294620 1.966533 28 6 0 1.283830 9.733945 0.658678 29 6 0 0.321191 10.524502 0.058038 30 6 0 -0.790606 10.885542 0.808425 31 6 0 -0.892530 10.445721 2.114777 32 1 0 4.019160 11.848614 6.079458 33 1 0 0.823873 12.619182 3.527242 34 1 0 0.912125 7.972867 5.323129 35 1 0 -2.207682 8.975056 4.140856 36 1 0 -2.744178 7.002735 8.934823 37 1 0 -1.027562 6.781958 10.475301 38 1 0 0.628898 5.770704 11.980348 39 1 0 3.191619 4.967470 8.624422 40 1 0 1.511126 5.963284 7.112428 41 1 0 1.954120 8.677042 2.399297 42 1 0 0.441629 10.846931 -0.968926 43 1 0 -1.578959 11.502569 0.394468 44 1 0 -0.929811 11.080977 4.841720 45 1 0 -0.239752 10.104715 6.147102 46 1 0 -0.487258 6.499176 3.616926 47 1 0 -2.260352 6.514500 3.627478 48 1 0 -1.377486 7.428147 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918011 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647687 4.234243 4.799820 0.000000 5 N 5.482241 3.871092 5.596405 2.847805 0.000000 6 N 5.977743 5.174899 6.188855 3.085211 1.352506 7 N 7.665851 5.319709 5.658216 4.506841 2.188586 8 N 2.551354 5.245484 7.415392 2.764059 4.375491 9 N 9.341984 12.661357 13.162478 9.004838 10.139830 10 C 7.255117 5.837285 6.174187 4.069217 2.084599 11 C 6.630310 4.014013 5.260128 3.820489 1.343540 12 C 4.117959 2.996433 5.825984 2.421318 1.449209 13 C 4.045221 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875232 2.438870 3.849319 15 C 3.697722 3.804022 5.594876 2.960446 5.057135 16 C 1.734535 4.218263 7.165790 2.938627 4.278128 17 C 1.718370 6.333000 9.531383 4.986320 5.953870 18 C 2.540022 6.338341 8.789153 4.083019 5.355365 19 C 8.187359 11.551361 12.266427 7.976357 9.148567 20 C 3.984786 7.620189 9.489793 4.756259 6.054331 21 C 4.699643 8.700307 10.839427 6.072298 7.038832 22 C 6.072252 9.922811 11.637155 6.956670 7.940661 23 C 6.758155 10.190898 11.222984 6.760368 7.982930 24 C 6.291548 9.291983 9.926319 5.609512 7.129977 25 C 4.977346 7.977239 8.988287 4.475752 6.116454 26 C 5.273672 2.369966 3.620786 2.360646 3.012766 27 C 6.427594 3.618425 2.346101 2.654525 3.657217 28 C 7.590325 4.070281 1.346371 4.037357 4.668662 29 C 7.836054 3.613990 2.350091 4.948532 5.139288 30 C 6.924173 2.343784 3.605895 4.797233 4.700453 31 C 5.610812 1.356928 4.059894 3.683476 3.672299 32 H 8.043564 6.911486 6.816626 4.792591 3.126666 33 H 6.810140 3.412982 5.072920 4.313368 2.133313 34 H 4.118318 4.772390 5.745003 0.977321 3.240420 35 H 2.847628 2.278102 6.220825 3.355077 4.117228 36 H 2.453610 7.246247 10.609985 6.049185 6.882175 37 H 4.423347 8.706496 11.363610 6.572396 7.290217 38 H 6.768851 10.780692 12.682838 7.975958 8.785727 39 H 7.115209 9.734182 9.768851 5.796891 7.455374 40 H 4.919325 7.364938 7.983788 3.631690 5.625123 41 H 6.569767 4.507229 2.584536 2.261185 3.778254 42 H 8.867652 4.502956 2.590950 5.991512 6.106628 43 H 7.360462 2.554612 4.506179 5.763676 5.426617 44 H 4.183696 2.295775 6.144687 3.359310 2.073718 45 H 3.538515 3.824737 6.766940 2.721898 2.044207 46 H 4.193556 4.642366 5.468549 2.623274 5.181300 47 H 3.433476 4.388078 6.569960 3.939848 5.961137 48 H 4.592863 3.471893 4.882125 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433054 0.000000 9 N 9.149668 11.238026 7.628202 0.000000 10 C 1.317537 1.358380 5.739669 9.921908 0.000000 11 C 2.200613 1.319532 5.666049 11.312282 2.087780 12 C 2.439961 3.603120 3.364699 10.017241 3.477301 13 C 3.301194 4.419310 2.967039 9.999654 4.296971 14 C 4.615594 5.900732 2.476408 10.045316 5.734072 15 C 5.743597 6.938583 3.180577 10.374832 6.788862 16 C 4.730069 6.442857 1.300684 8.885558 5.999749 17 C 6.069592 8.068474 2.302822 7.749391 7.381711 18 C 5.264910 7.383026 1.381667 6.857042 6.568146 19 C 8.225391 10.371407 6.488110 1.157412 9.082918 20 C 5.638397 7.871970 2.467404 5.383559 6.859843 21 C 6.542015 8.786770 3.729543 4.825831 7.718062 22 C 7.256058 9.501091 4.874459 3.505118 8.324573 23 C 7.174949 9.385361 5.086530 2.591370 8.152605 24 C 6.358918 8.532182 4.254285 3.505622 7.340925 25 C 5.538170 7.736807 2.876149 4.827002 6.653664 26 C 4.022534 4.375435 4.426657 11.337053 4.657478 27 C 4.394857 4.490080 5.188095 11.514245 4.783104 28 C 5.475418 5.062811 6.534027 12.829534 5.626631 29 C 6.165473 5.513496 7.204906 13.912951 6.296399 30 C 5.906854 5.416536 6.681884 13.776343 6.201189 31 C 4.902551 4.865364 5.356506 12.553126 5.429393 32 H 2.098305 2.151006 6.362240 9.626182 1.081065 33 H 3.229542 2.145963 6.159863 12.257969 3.146822 34 H 3.250975 5.040511 1.919402 8.150764 4.394052 35 H 5.092223 6.131471 3.316625 10.936888 6.147815 36 H 6.944550 8.963020 3.345285 7.701481 8.241128 37 H 6.912751 9.107645 4.065510 5.629621 8.111794 38 H 8.083656 10.306733 5.830599 3.487353 9.119233 39 H 6.614321 8.679243 4.894439 3.488307 7.477584 40 H 5.132552 7.229341 2.532392 5.639946 6.226922 41 H 4.190524 4.564302 4.939430 10.715974 4.592719 42 H 7.110792 6.237343 8.277522 14.915194 7.119306 43 H 6.700327 6.081480 7.437696 14.683026 6.966194 44 H 3.266166 3.955063 4.073604 10.944307 4.121106 45 H 2.527585 4.182786 2.756321 9.188847 3.751503 46 H 5.641511 6.970082 3.005518 9.657321 6.672237 47 H 6.642027 7.926300 3.474380 10.554397 7.748525 48 H 6.090405 6.952463 4.187077 11.338868 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391209 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976870 2.526381 1.506942 2.481671 17 C 7.239328 4.809233 4.825230 3.916771 4.664979 18 C 6.686720 4.391036 4.274909 3.672836 4.350958 19 C 10.358897 8.947565 8.922162 8.919693 9.277971 20 C 7.392108 5.362222 5.284753 4.937132 5.489381 21 C 8.368809 6.395410 6.521796 6.142931 6.775345 22 C 9.241284 7.469262 7.585901 7.340149 7.892927 23 C 9.242784 7.657932 7.619934 7.538553 7.942949 24 C 8.368298 6.821640 6.596025 6.599900 6.886232 25 C 7.400597 5.630728 5.344959 5.240326 5.575357 26 C 3.313265 2.515617 1.525463 2.537334 2.997960 27 C 3.739375 3.584012 2.536381 3.621034 3.662623 28 C 4.396828 4.719115 3.806072 4.763638 4.651820 29 C 4.696344 5.076619 4.348426 5.118540 5.091743 30 C 4.358713 4.386320 3.844262 4.417079 4.634067 31 C 3.668597 3.103782 2.557277 3.122684 3.614826 32 H 3.131498 4.464129 5.221924 6.638112 7.639216 33 H 1.080374 2.860539 3.598410 4.874904 5.922676 34 H 4.402953 2.664276 1.930553 2.481556 3.076710 35 H 4.909629 2.738039 2.163824 1.091717 2.153292 36 H 8.162199 5.770376 5.884768 4.952556 5.661490 37 H 8.609216 6.547644 6.810484 6.305242 7.047581 38 H 10.073045 8.327188 8.544893 8.268951 8.869989 39 H 8.618407 7.278178 6.937979 7.076282 7.229327 40 H 6.860587 5.149777 4.633883 4.619327 4.804921 41 H 4.035630 3.830584 2.733478 3.865118 3.816591 42 H 5.526368 6.123576 5.431235 6.168405 6.054533 43 H 4.998980 5.062659 4.689747 5.088637 5.344817 44 H 2.720012 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176728 2.737805 4.183527 46 H 6.080231 4.222731 2.784161 2.169376 1.091283 47 H 6.848251 4.710691 3.511989 2.171191 1.091842 48 H 5.884076 4.244453 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254440 5.761814 10.288135 6.767203 27 C 4.877259 7.243172 6.561538 10.529917 7.377565 28 C 6.126794 8.530547 7.910204 11.865512 8.754877 29 C 6.576018 8.989352 8.553840 12.909687 9.549055 30 C 5.870179 8.219179 7.962879 12.722580 9.092997 31 C 4.531501 6.861744 6.611895 11.479015 7.764491 32 H 6.786234 7.985499 7.083671 8.881478 7.164873 33 H 5.739795 7.647135 7.230568 11.274416 8.085675 34 H 2.440166 4.189444 3.174843 7.094357 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644115 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673274 3.401507 40 H 3.784650 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774557 6.919998 42 H 7.639167 10.054617 9.629361 13.927627 10.618844 43 H 6.510984 8.775600 8.659553 13.611218 9.864638 44 H 3.387407 5.160535 5.010292 9.858600 6.122775 45 H 2.569725 3.956288 3.547289 8.105661 4.479175 46 H 2.769324 4.791361 4.198136 8.597411 5.102159 47 H 2.685116 4.464715 4.392231 9.448140 5.588233 48 H 3.436938 5.698732 5.407191 10.257776 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070645 9.025597 7.924997 6.718395 27 C 8.702113 9.608981 9.365624 8.151573 7.069287 28 C 10.082214 10.990384 10.724509 9.489498 8.430278 29 C 10.838912 11.846036 11.706390 10.526753 9.387003 30 C 10.316533 11.422570 11.444981 10.360287 9.132843 31 C 8.963038 10.091858 10.173764 9.140338 7.882243 32 H 7.933154 8.371723 8.094770 7.336730 6.840950 33 H 9.088270 10.046491 10.107267 9.217190 8.168658 34 H 5.104768 5.995513 5.839044 4.726582 3.538831 35 H 6.797030 8.065431 8.393813 7.543029 6.170839 36 H 2.929248 4.246309 5.260327 5.271298 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263458 9.056080 8.681114 7.414152 6.432765 42 H 11.915620 12.912001 12.743966 11.543897 10.425603 43 H 11.040882 12.199000 12.304976 11.266950 10.007016 44 H 7.076634 8.228831 8.539780 7.771841 6.543376 45 H 5.409876 6.503000 6.797828 6.086166 4.904906 46 H 6.455272 7.445007 7.325355 6.172348 4.940666 47 H 6.782671 7.941598 8.097419 7.135873 5.821790 48 H 7.837339 8.942434 8.944961 7.838050 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612860 6.429519 7.189280 7.200358 33 H 3.166051 3.689824 4.094485 4.083595 3.606108 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308996 8.318833 9.600985 10.029788 9.215800 37 H 8.331434 9.142350 10.508227 11.151015 10.504477 38 H 10.045930 10.630021 12.013177 12.838799 12.368849 39 H 8.148932 8.191544 9.476920 10.606738 10.581659 40 H 5.904828 6.139070 7.477996 8.484402 8.322682 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319634 3.649043 4.727760 5.433463 5.217270 47 H 4.007835 4.724255 5.633811 5.956961 5.404926 48 H 2.671945 3.194770 3.927324 4.236441 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024651 4.982092 0.000000 35 H 2.827981 7.126646 4.779802 3.483583 0.000000 36 H 7.861029 8.796499 8.574229 5.230109 5.211526 37 H 9.129061 8.394274 9.261562 5.632542 6.806435 38 H 11.022705 9.124438 10.880932 7.017714 8.931501 39 H 9.437531 7.383211 9.494007 5.012688 8.081805 40 H 7.130661 6.480306 7.591235 2.756595 5.632987 41 H 3.363420 5.278906 4.253255 3.182830 4.521331 42 H 3.383811 7.967548 4.847939 6.933366 6.052490 43 H 2.132504 7.986101 4.103011 6.554082 4.562788 44 H 2.800207 5.158835 2.677562 3.644836 2.561068 45 H 4.099031 4.602618 3.783849 2.559400 3.028846 46 H 4.242160 7.415414 6.259519 2.653519 3.060121 47 H 4.428736 8.596352 6.840295 3.881582 2.514094 48 H 3.069372 7.887895 5.750517 3.754537 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814965 10.099483 7.351497 5.456586 42 H 11.091053 12.233269 13.909955 11.582868 9.502742 43 H 9.723369 11.145017 13.113410 11.541147 9.239225 44 H 6.056193 7.087196 9.032640 8.286736 6.107787 45 H 4.864752 5.513136 7.318809 6.656028 4.598791 46 H 5.798904 6.885434 8.468961 6.399631 4.061927 47 H 5.351670 6.963044 8.869692 7.555577 5.164568 48 H 6.691891 8.110853 9.929643 8.105702 5.719927 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514110 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490852 6.387163 6.050619 4.763284 4.411685 47 H 4.893546 6.870051 5.983100 4.908914 4.829180 48 H 3.557997 5.131486 4.544763 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493325499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000156 0.000000751 0.000000240 2 9 0.000000351 0.000001104 0.000000629 3 9 -0.000000410 0.000000422 -0.000000067 4 8 -0.000000204 0.000000028 -0.000000145 5 7 0.000000793 -0.000000240 0.000000326 6 7 0.000000849 -0.000000637 0.000000238 7 7 0.000000934 -0.000000555 0.000000383 8 7 -0.000000152 -0.000000079 -0.000000201 9 7 -0.000000504 -0.000002125 -0.000001176 10 6 0.000000891 -0.000000812 0.000000369 11 6 0.000000929 0.000000135 0.000000500 12 6 0.000000421 0.000000141 0.000000374 13 6 0.000000123 0.000000351 0.000000165 14 6 -0.000000177 0.000000630 0.000000231 15 6 -0.000000623 0.000000808 -0.000000077 16 6 -0.000000465 0.000000589 -0.000000049 17 6 -0.000000046 0.000000326 0.000000062 18 6 -0.000000228 -0.000000116 0.000000074 19 6 -0.000000306 -0.000001833 -0.000000862 20 6 -0.000000227 -0.000000499 -0.000000363 21 6 -0.000000067 -0.000000670 -0.000000317 22 6 -0.000000211 -0.000001031 -0.000000507 23 6 -0.000000424 -0.000001319 -0.000000795 24 6 -0.000000513 -0.000001209 -0.000000880 25 6 -0.000000407 -0.000000792 -0.000000562 26 6 0.000000112 0.000000522 0.000000218 27 6 -0.000000256 0.000000405 0.000000085 28 6 -0.000000109 0.000000515 0.000000128 29 6 -0.000000028 0.000000970 0.000000314 30 6 0.000000092 0.000001171 0.000000510 31 6 0.000000150 0.000000919 0.000000610 32 1 0.000001022 -0.000001154 0.000000177 33 1 0.000000960 0.000000169 0.000000706 34 1 -0.000000151 -0.000000149 -0.000000163 35 1 -0.000000011 0.000000926 0.000000375 36 1 -0.000000021 0.000000280 0.000000085 37 1 0.000000096 -0.000000456 -0.000000145 38 1 -0.000000021 -0.000001200 -0.000000514 39 1 -0.000000653 -0.000001419 -0.000000957 40 1 -0.000000548 -0.000000663 -0.000000595 41 1 -0.000000304 0.000000094 -0.000000156 42 1 -0.000000066 0.000001110 0.000000382 43 1 0.000000251 0.000001444 0.000000728 44 1 0.000000691 0.000000442 0.000000610 45 1 0.000000528 0.000000072 0.000000344 46 1 -0.000000794 0.000000561 -0.000000272 47 1 -0.000000768 0.000001058 -0.000000070 48 1 -0.000000656 0.000001014 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000087 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 19 36 DE= 4.14D-11 DEPred=-7.12D-12 R=-5.81D+00 Trust test=-5.81D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00273 0.00349 0.00425 0.00525 Eigenvalues --- 0.00845 0.01001 0.01288 0.01502 0.01651 Eigenvalues --- 0.01830 0.01948 0.02074 0.02125 0.02128 Eigenvalues --- 0.02178 0.02185 0.02217 0.02219 0.02232 Eigenvalues --- 0.02234 0.02240 0.02254 0.02265 0.02276 Eigenvalues --- 0.02290 0.02299 0.02304 0.02333 0.02457 Eigenvalues --- 0.02521 0.02554 0.02835 0.03374 0.04335 Eigenvalues --- 0.04765 0.05051 0.05156 0.05511 0.05527 Eigenvalues --- 0.05612 0.06013 0.06752 0.06989 0.07020 Eigenvalues --- 0.07337 0.08509 0.08551 0.09559 0.12827 Eigenvalues --- 0.14957 0.15596 0.15808 0.15967 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16029 0.16080 0.16225 0.17298 0.17409 Eigenvalues --- 0.18983 0.19540 0.20718 0.21940 0.22028 Eigenvalues --- 0.22426 0.23031 0.23366 0.23392 0.23689 Eigenvalues --- 0.24127 0.24566 0.24822 0.24869 0.24996 Eigenvalues --- 0.25019 0.25267 0.25790 0.26117 0.26683 Eigenvalues --- 0.28254 0.29433 0.29523 0.30245 0.31144 Eigenvalues --- 0.32914 0.33231 0.33973 0.34548 0.34653 Eigenvalues --- 0.34708 0.34929 0.35026 0.35446 0.35493 Eigenvalues --- 0.35554 0.35570 0.35605 0.35617 0.35675 Eigenvalues --- 0.35913 0.36074 0.36175 0.36300 0.37029 Eigenvalues --- 0.38822 0.40667 0.40767 0.42620 0.42766 Eigenvalues --- 0.43434 0.44170 0.45922 0.46112 0.46822 Eigenvalues --- 0.47094 0.47330 0.47424 0.47791 0.48179 Eigenvalues --- 0.48542 0.48993 0.50149 0.51517 0.51957 Eigenvalues --- 0.52655 0.53187 0.54125 0.55906 0.60088 Eigenvalues --- 0.64811 0.67007 1.31017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.88113685D-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= 2.49278734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93230 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.204717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978106 7.926485 6.673803 2 9 0 -1.988854 10.819375 2.821669 3 9 0 2.368172 9.375518 -0.054386 4 8 0 1.084430 8.418274 4.470438 5 7 0 1.125751 11.197768 5.089112 6 7 0 2.143715 10.918711 5.934779 7 7 0 2.701383 12.623985 4.566432 8 7 0 -0.492432 7.381470 6.489993 9 7 0 3.769451 4.254618 11.989867 10 6 0 3.060321 11.797225 5.582715 11 6 0 1.479405 12.213741 4.284237 12 6 0 -0.101793 10.427950 5.116084 13 6 0 -0.055043 9.191338 4.179920 14 6 0 -1.351257 8.339390 4.374008 15 6 0 -1.369199 7.118116 3.444032 16 6 0 -1.478473 7.879627 5.803451 17 6 0 -2.193884 7.228624 8.034237 18 6 0 -0.874588 7.012636 7.765501 19 6 0 2.985441 4.722378 11.278437 20 6 0 0.120970 6.429655 8.682223 21 6 0 -0.114433 6.371299 10.060163 22 6 0 0.818276 5.809982 10.914106 23 6 0 2.013883 5.301684 10.397122 24 6 0 2.264327 5.361563 9.023613 25 6 0 1.322360 5.922060 8.177868 26 6 0 0.070080 9.649264 2.730203 27 6 0 1.179254 9.294635 1.966535 28 6 0 1.283846 9.733968 0.658683 29 6 0 0.321200 10.524516 0.058042 30 6 0 -0.790604 10.885538 0.808427 31 6 0 -0.892529 10.445710 2.114776 32 1 0 4.019111 11.848677 6.079481 33 1 0 0.823819 12.619200 3.527258 34 1 0 0.912132 7.972854 5.323122 35 1 0 -2.207672 8.975020 4.140829 36 1 0 -2.744146 7.002843 8.934855 37 1 0 -1.027470 6.782135 10.475319 38 1 0 0.628981 5.770860 11.980365 39 1 0 3.191523 4.967257 8.624391 40 1 0 1.511041 5.963101 7.112400 41 1 0 1.954143 8.677065 2.399298 42 1 0 0.441638 10.846952 -0.968920 43 1 0 -1.578963 11.502557 0.394470 44 1 0 -0.929839 11.080949 4.841716 45 1 0 -0.239766 10.104698 6.147101 46 1 0 -0.487220 6.499152 3.616935 47 1 0 -2.260314 6.514468 3.627454 48 1 0 -1.377428 7.428116 2.397797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917964 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647674 4.234241 4.799827 0.000000 5 N 5.482169 3.871079 5.596408 2.847815 0.000000 6 N 5.977676 5.174886 6.188854 3.085216 1.352506 7 N 7.665775 5.319694 5.658227 4.506856 2.188585 8 N 2.551353 5.245481 7.415401 2.764065 4.375512 9 N 9.341984 12.661357 13.162493 9.004842 10.139866 10 C 7.255046 5.837271 6.174192 4.069228 2.084599 11 C 6.630233 4.013999 5.260140 3.820504 1.343539 12 C 4.117886 2.996423 5.825985 2.421319 1.449211 13 C 4.045195 2.869665 4.882135 1.407276 2.499333 14 C 2.847136 2.994430 5.875235 2.438871 3.849320 15 C 3.697765 3.804028 5.594885 2.960442 5.057136 16 C 1.734534 4.218249 7.165795 2.938628 4.278121 17 C 1.718370 6.332961 9.531386 4.986308 5.953808 18 C 2.540022 6.338322 8.789160 4.083015 5.355347 19 C 8.187359 11.551360 12.266442 7.976361 9.148599 20 C 3.984786 7.620176 9.489803 4.756258 6.054331 21 C 4.699645 8.700266 10.839408 6.072266 7.038765 22 C 6.072254 9.922778 11.637140 6.956643 7.940612 23 C 6.758154 10.190893 11.222997 6.760370 7.982954 24 C 6.291545 9.292006 9.926363 5.609549 7.130072 25 C 4.977343 7.977261 8.988331 4.475794 6.116548 26 C 5.273650 2.369965 3.620787 2.360648 3.012766 27 C 6.427585 3.618424 2.346101 2.654531 3.657221 28 C 7.590316 4.070280 1.346372 4.037362 4.668662 29 C 7.836037 3.613990 2.350091 4.948537 5.139284 30 C 6.924146 2.343784 3.605894 4.797236 4.700444 31 C 5.610780 1.356927 4.059895 3.683477 3.672291 32 H 8.043498 6.911473 6.816630 4.792603 3.126667 33 H 6.810062 3.412969 5.072936 4.313384 2.133312 34 H 4.118305 4.772386 5.745008 0.977321 3.240442 35 H 2.847622 2.278093 6.220818 3.355078 4.117227 36 H 2.453611 7.246201 10.609988 6.049170 6.882095 37 H 4.423351 8.706430 11.363568 6.572340 7.290088 38 H 6.768855 10.780643 12.682806 7.975916 8.785639 39 H 7.115206 9.734227 9.768922 5.796955 7.455526 40 H 4.919317 7.364987 7.983864 3.631781 5.625289 41 H 6.569768 4.507229 2.584535 2.261194 3.778264 42 H 8.867637 4.502956 2.590951 5.991517 6.106623 43 H 7.360429 2.554612 4.506179 5.763678 5.426606 44 H 4.183608 2.295763 6.144688 3.359310 2.073717 45 H 3.538436 3.824732 6.766940 2.721896 2.044206 46 H 4.193594 4.642379 5.468578 2.623277 5.181310 47 H 3.433549 4.388075 6.569964 3.939849 5.961139 48 H 4.592904 3.471908 4.882120 3.367047 5.264918 6 7 8 9 10 6 N 0.000000 7 N 2.256397 0.000000 8 N 4.446302 6.433078 0.000000 9 N 9.149712 11.238080 7.628201 0.000000 10 C 1.317537 1.358381 5.739694 9.921964 0.000000 11 C 2.200613 1.319532 5.666069 11.312324 2.087780 12 C 2.439962 3.603121 3.364709 10.017258 3.477301 13 C 3.301193 4.419314 2.967047 9.999661 4.296972 14 C 4.615596 5.900734 2.476405 10.045313 5.734074 15 C 5.743597 6.938589 3.180559 10.374807 6.788864 16 C 4.730065 6.442852 1.300684 8.885558 5.999745 17 C 6.069532 8.068409 2.302822 7.749392 7.381648 18 C 5.264894 7.383010 1.381666 6.857042 6.568131 19 C 8.225432 10.371455 6.488110 1.157412 9.082968 20 C 5.638401 7.871974 2.467404 5.383559 6.859850 21 C 6.541940 8.786693 3.729537 4.825831 7.717984 22 C 7.256004 9.501035 4.874454 3.505118 8.324516 23 C 7.174981 9.385397 5.086529 2.591370 8.152643 24 C 6.359036 8.532306 4.254289 3.505622 7.341058 25 C 5.538284 7.736922 2.876155 4.827002 6.653787 26 C 4.022532 4.375438 4.426662 11.337060 4.657478 27 C 4.394857 4.490091 5.188103 11.514255 4.783109 28 C 5.475416 5.062817 6.534033 12.829545 5.626632 29 C 6.165467 5.513495 7.204910 13.912961 6.296395 30 C 5.906844 5.416528 6.681885 13.776349 6.201179 31 C 4.902543 4.865358 5.356507 12.553130 5.429384 32 H 2.098306 2.151005 6.362270 9.626252 1.081066 33 H 3.229542 2.145962 6.159880 12.258006 3.146822 34 H 3.250999 5.040538 1.919406 8.150769 4.394078 35 H 5.092225 6.131469 3.316629 10.936891 6.147815 36 H 6.944470 8.962932 3.345284 7.701479 8.241042 37 H 6.912609 9.107496 4.065499 5.629622 8.111641 38 H 8.083557 10.306627 5.830593 3.487353 9.119123 39 H 6.614508 8.679444 4.894446 3.488307 7.477798 40 H 5.132752 7.229540 2.532403 5.639948 6.227135 41 H 4.190530 4.564320 4.939442 10.715988 4.592731 42 H 7.110786 6.237341 8.277526 14.915206 7.119301 43 H 6.700316 6.081467 7.437696 14.683031 6.966181 44 H 3.266166 3.955062 4.073608 10.944321 4.121105 45 H 2.527583 4.182783 2.756335 9.188861 3.751500 46 H 5.641517 6.970101 3.005491 9.657285 6.672249 47 H 6.642030 7.926305 3.474367 10.554379 7.748530 48 H 6.090397 6.952463 4.187060 11.338839 6.994744 11 12 13 14 15 11 C 0.000000 12 C 2.526105 0.000000 13 C 3.391214 1.551708 0.000000 14 C 4.799094 2.544390 1.563220 0.000000 15 C 5.897957 3.918811 2.562575 1.535151 0.000000 16 C 5.462746 2.976856 2.526379 1.506941 2.481672 17 C 7.239264 4.809173 4.825209 3.916771 4.665008 18 C 6.686701 4.391013 4.274902 3.672834 4.350960 19 C 10.358933 8.947579 8.922168 8.919689 9.277950 20 C 7.392109 5.362213 5.284752 4.937130 5.489374 21 C 8.368738 6.395350 6.521764 6.142921 6.775350 22 C 9.241232 7.469218 7.585875 7.340140 7.892925 23 C 9.242812 7.657941 7.619938 7.538549 7.942929 24 C 8.368401 6.821700 6.596060 6.599903 6.886197 25 C 7.400694 5.630789 5.344998 5.240330 5.575324 26 C 3.313271 2.515616 1.525461 2.537334 2.997964 27 C 3.739387 3.584013 2.536382 3.621036 3.662629 28 C 4.396836 4.719114 3.806072 4.763639 4.651827 29 C 4.696344 5.076617 4.348425 5.118540 5.091753 30 C 4.358707 4.386315 3.844259 4.417077 4.634076 31 C 3.668592 3.103776 2.557274 3.122682 3.614833 32 H 3.131498 4.464130 5.221926 6.638116 7.639221 33 H 1.080374 2.860542 3.598416 4.874906 5.922684 34 H 4.402977 2.664284 1.930555 2.481550 3.076691 35 H 4.909625 2.738038 2.163824 1.091717 2.153290 36 H 8.162114 5.770303 5.884743 4.952557 5.661529 37 H 8.609080 6.547537 6.810427 6.305225 7.047599 38 H 10.072950 8.327116 8.544852 8.268939 8.869994 39 H 8.618574 7.278278 6.938038 7.076290 7.229280 40 H 6.860759 5.149893 4.633959 4.619338 4.804869 41 H 4.035648 3.830588 2.733482 3.865123 3.816595 42 H 5.526367 6.123574 5.431234 6.168405 6.054544 43 H 4.998969 5.062653 4.689745 5.088635 5.344826 44 H 2.720011 1.089653 2.184919 2.812915 4.224998 45 H 3.297556 1.089277 2.176729 2.737806 4.183524 46 H 6.080250 4.222731 2.784169 2.169377 1.091283 47 H 6.848254 4.710687 3.511990 2.171190 1.091842 48 H 5.884077 4.244448 2.834364 2.176354 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717548 3.027127 2.500925 3.716497 1.399121 22 C 5.973047 4.402192 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542441 4.933602 3.763201 2.452100 2.418956 25 C 4.161081 3.753893 2.487164 3.717338 1.398344 26 C 3.869688 6.254423 5.761808 10.288141 6.767201 27 C 4.877262 7.243167 6.561539 10.529927 7.377570 28 C 6.126795 8.530542 7.910205 11.865523 8.754882 29 C 6.576016 8.989340 8.553837 12.909696 9.549056 30 C 5.870172 8.219157 7.962870 12.722585 9.092993 31 C 4.531493 6.861718 6.611883 11.479018 7.764485 32 H 6.786235 7.985441 7.083661 8.881541 7.164885 33 H 5.739786 7.647071 7.230549 11.274448 8.085674 34 H 2.440163 4.189434 3.174838 7.094362 3.780338 35 H 2.120360 4.267167 4.332010 9.797900 5.703132 36 H 3.489466 1.079296 2.205161 6.597050 2.932790 37 H 4.820191 2.742034 2.723897 4.581600 2.158321 38 H 6.858756 5.066119 4.644115 2.672999 3.401445 39 H 6.184535 5.870662 4.631904 2.673274 3.401507 40 H 3.784655 4.022163 2.686874 4.590110 2.148095 41 H 4.899696 7.145394 6.290324 9.774571 6.920009 42 H 7.639165 10.054606 9.629358 13.927638 10.618846 43 H 6.510975 8.775573 8.659540 13.611222 9.864632 44 H 3.387387 5.160465 5.010263 9.858611 6.122763 45 H 2.569714 3.956218 3.547261 8.105673 4.479164 46 H 2.769322 4.791387 4.198132 8.597378 5.102143 47 H 2.685125 4.464770 4.392247 9.448125 5.588237 48 H 3.436939 5.698759 5.407191 10.257749 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398254 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031651 9.070620 9.025601 7.925031 6.718431 27 C 8.702089 9.608961 9.365632 8.151613 7.069328 28 C 10.082190 10.990364 10.724518 9.489537 8.430318 29 C 10.838885 11.846013 11.706397 10.526789 9.387039 30 C 10.316501 11.422544 11.444983 10.360318 9.132874 31 C 8.963003 10.091829 10.173764 9.140367 7.882272 32 H 7.933076 8.371665 8.094819 7.336882 6.841088 33 H 9.088203 10.046442 10.107290 9.217281 8.168745 34 H 5.104740 5.995492 5.839048 4.726616 3.538872 35 H 6.797024 8.065427 8.393815 7.543039 6.170849 36 H 2.929259 4.246316 5.260324 5.271289 4.275230 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155165 3.403566 3.868154 39 H 3.868091 3.403716 2.154357 1.083766 2.145881 40 H 3.390885 3.867342 3.388173 2.140566 1.082824 41 H 8.263439 9.056065 8.681127 7.414197 6.432813 42 H 11.915593 12.911980 12.743974 11.543934 10.425640 43 H 11.040847 12.198972 12.304976 11.266979 10.007043 44 H 7.076573 8.228785 8.539786 7.771894 6.543427 45 H 5.409809 6.502951 6.797835 6.086225 4.904968 46 H 6.455269 7.444996 7.325324 6.172299 4.940620 47 H 6.782702 7.941618 8.097407 7.135831 5.821749 48 H 7.837339 8.942427 8.944938 7.838014 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377368 1.389073 0.000000 31 C 1.392728 2.374707 2.713557 2.389457 1.382167 32 H 5.625827 5.612864 6.429520 7.189275 7.200348 33 H 3.166060 3.689841 4.094498 4.083600 3.606105 34 H 3.200411 3.617339 4.999669 5.880582 5.636090 35 H 2.762721 4.037447 4.989193 5.046314 4.094272 36 H 7.308976 8.318826 9.600979 10.029773 9.215774 37 H 8.331378 9.142302 10.508179 11.150963 10.504419 38 H 10.045889 10.629985 12.013140 12.838760 12.368805 39 H 8.148991 8.191610 9.476986 10.606801 10.581714 40 H 5.904898 6.139148 7.478069 8.484468 8.322742 41 H 2.145778 1.081263 2.143847 3.400155 3.865470 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407299 3.867049 3.375410 2.163416 1.083321 44 H 2.740082 3.988215 4.920623 4.975767 4.040420 45 H 3.461014 4.488536 5.708026 6.129239 5.423520 46 H 3.319652 3.649066 4.727786 5.433491 5.217293 47 H 4.007835 4.724257 5.633813 5.956963 5.404925 48 H 2.671942 3.194762 3.927321 4.236447 3.850224 31 32 33 34 35 31 C 0.000000 32 H 6.466174 0.000000 33 H 3.108861 4.161422 0.000000 34 H 4.434557 5.024680 4.982114 0.000000 35 H 2.827971 7.126648 4.779796 3.483580 0.000000 36 H 7.860998 8.796416 8.574144 5.230096 5.211523 37 H 9.129001 8.394118 9.261433 5.632494 6.806422 38 H 11.022660 9.124323 10.880842 7.017680 8.931493 39 H 9.437585 7.383456 9.494157 5.012745 8.081820 40 H 7.130720 6.480537 7.591388 2.756686 5.633003 41 H 3.363421 5.278917 4.253276 3.182837 4.521329 42 H 3.383811 7.967542 4.847942 6.933369 6.052479 43 H 2.132504 7.986087 4.103001 6.554081 4.562776 44 H 2.800201 5.158835 2.677561 3.644841 2.561062 45 H 4.099028 4.602616 3.783848 2.559408 3.028854 46 H 4.242178 7.415428 6.259541 2.653499 3.060122 47 H 4.428735 8.596360 6.840297 3.881570 2.514089 48 H 3.069381 7.887890 5.750524 3.754511 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708598 2.455946 0.000000 39 H 6.282688 4.951729 4.298251 0.000000 40 H 4.744367 4.292327 4.950966 2.470191 0.000000 41 H 8.221342 8.814924 10.099452 7.351569 5.456673 42 H 11.091039 12.233217 13.909917 11.582931 9.502808 43 H 9.723336 11.144956 13.113365 11.541200 9.239280 44 H 6.056108 7.087087 9.032567 8.286826 6.107886 45 H 4.864668 5.513018 7.318732 6.656126 4.598908 46 H 5.798939 6.885446 8.468959 6.399567 4.061855 47 H 5.351739 6.963102 8.869729 7.555512 5.164491 48 H 6.691929 8.110864 9.929642 8.105654 5.719878 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478998 5.974881 4.514102 0.000000 45 H 4.571368 7.187002 6.069615 1.770112 0.000000 46 H 3.490874 6.387191 6.050641 4.763283 4.411681 47 H 4.893551 6.870052 5.983098 4.908904 4.829180 48 H 3.557983 5.131493 4.544778 4.417722 4.745066 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298974 0.0724516 0.0654896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4499028663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000016 0.000024 -0.000027 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2601 479. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000589 0.000000558 0.000000264 2 9 -0.000000307 0.000001403 0.000000641 3 9 -0.000000768 0.000000463 0.000000214 4 8 -0.000000448 0.000000771 -0.000000807 5 7 0.000000409 -0.000001863 0.000001170 6 7 0.000000273 -0.000000413 -0.000000173 7 7 0.000001342 -0.000000739 0.000000986 8 7 0.000000252 -0.000000180 -0.000000613 9 7 -0.000000053 -0.000002413 -0.000000725 10 6 0.000001465 0.000000104 -0.000000242 11 6 0.000000646 0.000000132 0.000000042 12 6 0.000001253 0.000002212 0.000000450 13 6 -0.000000011 -0.000001281 0.000000965 14 6 -0.000000218 0.000000981 -0.000000547 15 6 -0.000001053 0.000000155 -0.000000498 16 6 0.000000018 0.000001271 0.000000879 17 6 0.000000537 0.000000182 0.000000158 18 6 -0.000000529 0.000000086 0.000000284 19 6 -0.000001170 -0.000001264 -0.000001786 20 6 -0.000000390 -0.000000536 -0.000000896 21 6 0.000000071 -0.000000606 0.000000193 22 6 -0.000000769 -0.000000967 -0.000000335 23 6 0.000000294 -0.000001674 -0.000000600 24 6 -0.000000357 -0.000001163 -0.000000889 25 6 -0.000000587 -0.000000831 -0.000000566 26 6 0.000000844 0.000000519 -0.000000040 27 6 -0.000000826 0.000000455 0.000000623 28 6 0.000000311 0.000000703 -0.000000869 29 6 -0.000000049 0.000000726 0.000000875 30 6 -0.000000267 0.000001257 0.000000668 31 6 0.000000828 0.000000864 -0.000000303 32 1 0.000000944 -0.000001446 0.000000268 33 1 0.000000957 0.000000185 0.000000680 34 1 -0.000000162 -0.000000237 0.000000072 35 1 0.000000152 0.000000603 0.000000679 36 1 -0.000000235 0.000000134 0.000000009 37 1 0.000000038 -0.000000542 -0.000000170 38 1 -0.000000130 -0.000001264 -0.000000602 39 1 -0.000000613 -0.000001286 -0.000001009 40 1 -0.000000387 -0.000000582 -0.000000604 41 1 -0.000000262 -0.000000033 0.000000062 42 1 0.000000045 0.000001089 0.000000304 43 1 0.000000275 0.000001454 0.000000770 44 1 0.000000758 0.000000171 0.000000992 45 1 0.000000351 -0.000000053 0.000000172 46 1 -0.000000639 0.000000673 -0.000000163 47 1 -0.000000580 0.000001218 -0.000000046 48 1 -0.000000663 0.000001003 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001127 RMS 0.000000252 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 19 37 DE= 1.29D-10 DEPred=-7.20D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00274 0.00301 0.00426 0.00617 Eigenvalues --- 0.00849 0.01010 0.01299 0.01564 0.01651 Eigenvalues --- 0.01831 0.01949 0.02102 0.02124 0.02125 Eigenvalues --- 0.02177 0.02187 0.02218 0.02220 0.02233 Eigenvalues --- 0.02238 0.02240 0.02257 0.02264 0.02284 Eigenvalues --- 0.02293 0.02302 0.02311 0.02337 0.02469 Eigenvalues --- 0.02522 0.02596 0.02834 0.03353 0.04371 Eigenvalues --- 0.04768 0.04970 0.05159 0.05467 0.05523 Eigenvalues --- 0.05609 0.06007 0.06745 0.07027 0.07270 Eigenvalues --- 0.07632 0.08419 0.08573 0.09590 0.12795 Eigenvalues --- 0.14869 0.15639 0.15779 0.15968 0.15981 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16013 Eigenvalues --- 0.16026 0.16087 0.16208 0.17320 0.17375 Eigenvalues --- 0.18775 0.19424 0.21286 0.22028 0.22070 Eigenvalues --- 0.22578 0.23037 0.23281 0.23396 0.23689 Eigenvalues --- 0.24143 0.24561 0.24795 0.24896 0.24998 Eigenvalues --- 0.25016 0.25430 0.25809 0.26077 0.26523 Eigenvalues --- 0.28284 0.29396 0.29545 0.30302 0.31181 Eigenvalues --- 0.32927 0.33387 0.34016 0.34554 0.34655 Eigenvalues --- 0.34710 0.34929 0.34996 0.35436 0.35487 Eigenvalues --- 0.35541 0.35572 0.35592 0.35604 0.35671 Eigenvalues --- 0.35918 0.36058 0.36139 0.36321 0.37273 Eigenvalues --- 0.38795 0.40573 0.40708 0.42570 0.42774 Eigenvalues --- 0.43481 0.44583 0.45780 0.46111 0.46854 Eigenvalues --- 0.47040 0.47305 0.47376 0.47855 0.48151 Eigenvalues --- 0.48548 0.49121 0.49683 0.51343 0.52004 Eigenvalues --- 0.52615 0.53185 0.54084 0.55914 0.60095 Eigenvalues --- 0.65249 0.67035 1.30943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.84485273D-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: 0.54045 0.45955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 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0.00000 0.00000 0.00000 -0.00028 D98 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.12677 -0.00000 -0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 -0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.787055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926469 6.673806 2 9 0 -1.988854 10.819384 2.821662 3 9 0 2.368167 9.375489 -0.054382 4 8 0 1.084424 8.418280 4.470442 5 7 0 1.125767 11.197771 5.089103 6 7 0 2.143734 10.918711 5.934762 7 7 0 2.701402 12.623981 4.566411 8 7 0 -0.492433 7.381492 6.490006 9 7 0 3.769453 4.254617 11.989862 10 6 0 3.060342 11.797221 5.582692 11 6 0 1.479420 12.213743 4.284224 12 6 0 -0.101784 10.427966 5.116084 13 6 0 -0.055046 9.191347 4.179926 14 6 0 -1.351263 8.339406 4.374020 15 6 0 -1.369214 7.118128 3.444046 16 6 0 -1.478477 7.879645 5.803463 17 6 0 -2.193893 7.228602 8.034236 18 6 0 -0.874593 7.012637 7.765506 19 6 0 2.985443 4.722377 11.278433 20 6 0 0.120967 6.429656 8.682226 21 6 0 -0.114461 6.371242 10.060161 22 6 0 0.818249 5.809924 10.914101 23 6 0 2.013884 5.301684 10.397121 24 6 0 2.264353 5.361623 9.023619 25 6 0 1.322383 5.922119 8.177877 26 6 0 0.070077 9.649266 2.730205 27 6 0 1.179249 9.294626 1.966539 28 6 0 1.283843 9.733949 0.658684 29 6 0 0.321201 10.524497 0.058038 30 6 0 -0.790603 10.885529 0.808420 31 6 0 -0.892528 10.445710 2.114772 32 1 0 4.019136 11.848666 6.079451 33 1 0 0.823830 12.619203 3.527249 34 1 0 0.912129 7.972867 5.323131 35 1 0 -2.207677 8.975039 4.140844 36 1 0 -2.744161 7.002800 8.934846 37 1 0 -1.027519 6.782032 10.475313 38 1 0 0.628933 5.770755 11.980354 39 1 0 3.191571 4.967363 8.624401 40 1 0 1.511085 5.963203 7.112414 41 1 0 1.954135 8.677055 2.399308 42 1 0 0.441640 10.846925 -0.968926 43 1 0 -1.578959 11.502549 0.394458 44 1 0 -0.929827 11.080969 4.841719 45 1 0 -0.239756 10.104717 6.147102 46 1 0 -0.487231 6.499168 3.616943 47 1 0 -2.260325 6.514480 3.627481 48 1 0 -1.377455 7.428126 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917989 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647680 4.234243 4.799821 0.000000 5 N 5.482204 3.871088 5.596401 2.847809 0.000000 6 N 5.977713 5.174895 6.188841 3.085211 1.352506 7 N 7.665812 5.319701 5.658222 4.506855 2.188586 8 N 2.551354 5.245486 7.415394 2.764063 4.375509 9 N 9.341984 12.661366 13.162475 9.004840 10.139869 10 C 7.255084 5.837279 6.174180 4.069225 2.084599 11 C 6.630268 4.014006 5.260139 3.820502 1.343540 12 C 4.117921 2.996434 5.825984 2.421318 1.449209 13 C 4.045207 2.869669 4.882134 1.407275 2.499332 14 C 2.847137 2.994433 5.875233 2.438871 3.849320 15 C 3.697747 3.804026 5.594881 2.960443 5.057136 16 C 1.734534 4.218257 7.165792 2.938628 4.278125 17 C 1.718370 6.332985 9.531383 4.986314 5.953844 18 C 2.540022 6.338336 8.789153 4.083017 5.355364 19 C 8.187359 11.551369 12.266425 7.976360 9.148603 20 C 3.984786 7.620189 9.489792 4.756259 6.054344 21 C 4.699644 8.700298 10.839415 6.072285 7.038818 22 C 6.072253 9.922807 11.637143 6.956659 7.940659 23 C 6.758154 10.190904 11.222982 6.760369 7.982960 24 C 6.291546 9.291997 9.926329 5.609529 7.130037 25 C 4.977344 7.977252 8.988299 4.475770 6.116510 26 C 5.273662 2.369966 3.620786 2.360646 3.012764 27 C 6.427589 3.618425 2.346101 2.654525 3.657215 28 C 7.590322 4.070281 1.346371 4.037357 4.668658 29 C 7.836047 3.613990 2.350091 4.948532 5.139283 30 C 6.924161 2.343784 3.605895 4.797233 4.700448 31 C 5.610797 1.356928 4.059894 3.683476 3.672295 32 H 8.043534 6.911480 6.816613 4.792598 3.126666 33 H 6.810094 3.412974 5.072942 4.313384 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240434 35 H 2.847626 2.278099 6.220822 3.355078 4.117229 36 H 2.453610 7.246229 10.609984 6.049178 6.882141 37 H 4.423350 8.706478 11.363590 6.572373 7.290175 38 H 6.768853 10.780682 12.682819 7.975941 8.785709 39 H 7.115207 9.734204 9.768871 5.796919 7.455458 40 H 4.919321 7.364959 7.983812 3.631729 5.625207 41 H 6.569766 4.507229 2.584536 2.261185 3.778253 42 H 8.867647 4.502956 2.590950 5.991512 6.106622 43 H 7.360448 2.554612 4.506179 5.763677 5.426612 44 H 4.183648 2.295778 6.144691 3.359310 2.073718 45 H 3.538475 3.824741 6.766937 2.721895 2.044207 46 H 4.193580 4.642372 5.468560 2.623271 5.181301 47 H 3.433516 4.388080 6.569964 3.939846 5.961138 48 H 4.592886 3.471901 4.882126 3.367055 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446300 6.433077 0.000000 9 N 9.149719 11.238088 7.628201 0.000000 10 C 1.317537 1.358380 5.739694 9.921973 0.000000 11 C 2.200613 1.319532 5.666068 11.312330 2.087780 12 C 2.439962 3.603120 3.364709 10.017262 3.477301 13 C 3.301192 4.419316 2.967044 9.999660 4.296973 14 C 4.615596 5.900736 2.476406 10.045312 5.734076 15 C 5.743596 6.938590 3.180562 10.374805 6.788865 16 C 4.730071 6.442857 1.300684 8.885557 5.999752 17 C 6.069572 8.068447 2.302822 7.749391 7.381689 18 C 5.264916 7.383030 1.381667 6.857042 6.568153 19 C 8.225439 10.371464 6.488109 1.157412 9.082978 20 C 5.638419 7.871991 2.467404 5.383559 6.859869 21 C 6.542005 8.786758 3.729541 4.825831 7.718054 22 C 7.256061 9.501094 4.874457 3.505118 8.324580 23 C 7.174992 9.385408 5.086529 2.591370 8.152656 24 C 6.358995 8.532266 4.254285 3.505622 7.341015 25 C 5.538241 7.736881 2.876150 4.827002 6.653744 26 C 4.022527 4.375437 4.426660 11.337057 4.657475 27 C 4.394846 4.490087 5.188097 11.514246 4.783100 28 C 5.475406 5.062814 6.534028 12.829534 5.626623 29 C 6.165461 5.513494 7.204907 13.912953 6.296389 30 C 5.906844 5.416531 6.681885 13.776348 6.201179 31 C 4.902544 4.865360 5.356508 12.553132 5.429386 32 H 2.098305 2.151006 6.362268 9.626260 1.081065 33 H 3.229542 2.145963 6.159878 12.258011 3.146822 34 H 3.250990 5.040533 1.919405 8.150766 4.394072 35 H 5.092227 6.131471 3.316627 10.936890 6.147818 36 H 6.944521 8.962982 3.345285 7.701481 8.241096 37 H 6.912710 9.107598 4.065507 5.629621 8.111749 38 H 8.083641 10.306715 5.830597 3.487353 9.119217 39 H 6.614428 8.679363 4.894440 3.488307 7.477711 40 H 5.132657 7.229450 2.532394 5.639946 6.227039 41 H 4.190514 4.564314 4.939432 10.715973 4.592718 42 H 7.110780 6.237340 8.277523 14.915196 7.119295 43 H 6.700319 6.081471 7.437697 14.683032 6.966183 44 H 3.266167 3.955060 4.073609 10.944326 4.121105 45 H 2.527587 4.182784 2.756335 9.188867 3.751503 46 H 5.641509 6.970093 3.005497 9.657285 6.672242 47 H 6.642028 7.926306 3.474364 10.554366 7.748529 48 H 6.090401 6.952468 4.187064 11.338840 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391215 1.551710 0.000000 14 C 4.799095 2.544394 1.563219 0.000000 15 C 5.897957 3.918816 2.562575 1.535152 0.000000 16 C 5.462751 2.976863 2.526379 1.506942 2.481672 17 C 7.239299 4.809206 4.825220 3.916772 4.664992 18 C 6.686719 4.391030 4.274906 3.672835 4.350954 19 C 10.358940 8.947584 8.922167 8.919689 9.277946 20 C 7.392123 5.362226 5.284754 4.937130 5.489368 21 C 8.368794 6.395394 6.521785 6.142927 6.775339 22 C 9.241283 7.469255 7.585893 7.340144 7.892915 23 C 9.242820 7.657948 7.619939 7.538549 7.942926 24 C 8.368366 6.821677 6.596042 6.599898 6.886201 25 C 7.400657 5.630763 5.344977 5.240324 5.575329 26 C 3.313271 2.515617 1.525462 2.537334 2.997964 27 C 3.739386 3.584011 2.536381 3.621035 3.662627 28 C 4.396836 4.719114 3.806072 4.763639 4.651825 29 C 4.696346 5.076619 4.348426 5.118540 5.091748 30 C 4.358711 4.386320 3.844262 4.417078 4.634072 31 C 3.668596 3.103782 2.557277 3.122684 3.614831 32 H 3.131498 4.464129 5.221925 6.638116 7.639219 33 H 1.080373 2.860539 3.598418 4.874906 5.922685 34 H 4.402973 2.664282 1.930554 2.481553 3.076697 35 H 4.909628 2.738042 2.163825 1.091717 2.153292 36 H 8.162159 5.770343 5.884755 4.952557 5.661507 37 H 8.609170 6.547607 6.810463 6.305236 7.047583 38 H 10.073025 8.327170 8.544879 8.268946 8.869981 39 H 8.618504 7.278231 6.938005 7.076281 7.229289 40 H 6.860678 5.149833 4.633914 4.619327 4.804883 41 H 4.035644 3.830583 2.733478 3.865119 3.816593 42 H 5.526370 6.123576 5.431235 6.168405 6.054539 43 H 4.998975 5.062660 4.689747 5.088637 5.344822 44 H 2.720008 1.089653 2.184922 2.812919 4.225004 45 H 3.297555 1.089277 2.176728 2.737808 4.183527 46 H 6.080242 4.222730 2.784162 2.169376 1.091283 47 H 6.848255 4.710691 3.511989 2.171191 1.091842 48 H 5.884082 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869689 6.254432 5.761812 10.288138 6.767203 27 C 4.877260 7.243169 6.561536 10.529918 7.377565 28 C 6.126794 8.530544 7.910203 11.865512 8.754877 29 C 6.576016 8.989347 8.553838 12.909688 9.549054 30 C 5.870176 8.219170 7.962876 12.722584 9.092996 31 C 4.531498 6.861734 6.611892 11.479020 7.764491 32 H 6.786240 7.985481 7.083682 8.881550 7.164903 33 H 5.739790 7.647102 7.230564 11.274453 8.085685 34 H 2.440165 4.189439 3.174841 7.094360 3.780339 35 H 2.120360 4.267170 4.332010 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820197 2.742026 2.723897 4.581599 2.158321 38 H 6.858759 5.066114 4.644115 2.673000 3.401445 39 H 6.184530 5.870666 4.631904 2.673274 3.401507 40 H 3.784650 4.022170 2.686875 4.590109 2.148096 41 H 4.899690 7.145388 6.290316 9.774556 6.919998 42 H 7.639166 10.054612 9.629359 13.927628 10.618844 43 H 6.510980 8.775589 8.659549 13.611223 9.864638 44 H 3.387395 5.160500 5.010281 9.858616 6.122775 45 H 2.569721 3.956256 3.547282 8.105680 4.479180 46 H 2.769324 4.791373 4.198128 8.597377 5.102140 47 H 2.685119 4.464738 4.392229 9.448111 5.588220 48 H 3.436939 5.698744 5.407186 10.257749 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031671 9.070637 9.025600 7.925011 6.718409 27 C 8.702101 9.608971 9.365624 8.151586 7.069300 28 C 10.082203 10.990374 10.724509 9.489509 8.430290 29 C 10.838901 11.846027 11.706391 10.526764 9.387014 30 C 10.316523 11.422563 11.444984 10.360299 9.132855 31 C 8.963028 10.091851 10.173767 9.140351 7.882256 32 H 7.933149 8.371733 8.094831 7.336833 6.841040 33 H 9.088253 10.046487 10.107298 9.217249 8.168711 34 H 5.104757 5.995505 5.839046 4.726597 3.538849 35 H 6.797030 8.065432 8.393814 7.543032 6.170842 36 H 2.929252 4.246312 5.260326 5.271296 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263445 9.056068 8.681113 7.414164 6.432779 42 H 11.915609 12.911992 12.743966 11.543907 10.425614 43 H 11.040872 12.198994 12.304979 11.266962 10.007027 44 H 7.076615 8.228822 8.539793 7.771872 6.543404 45 H 5.409858 6.502992 6.797844 6.086203 4.904942 46 H 6.455259 7.444988 7.325323 6.172307 4.940628 47 H 6.782671 7.941590 8.097393 7.135833 5.821752 48 H 7.837332 8.942421 8.944938 7.838020 6.554873 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625822 5.612853 6.429508 7.189267 7.200346 33 H 3.166062 3.689844 4.094505 4.083608 3.606113 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762725 4.037450 4.989198 5.046320 4.094279 36 H 7.308987 8.318829 9.600982 10.029781 9.215789 37 H 8.331413 9.142329 10.508207 11.150996 10.504458 38 H 10.045916 10.630005 12.013160 12.838784 12.368836 39 H 8.148955 8.191566 9.476941 10.606758 10.581680 40 H 5.904855 6.139098 7.478021 8.484424 8.322704 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920628 4.975774 4.040430 45 H 3.461014 4.488533 5.708026 6.129240 5.423525 46 H 3.319641 3.649051 4.727770 5.433474 5.217279 47 H 4.007838 4.724258 5.633814 5.956965 5.404929 48 H 2.671947 3.194770 3.927326 4.236447 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466174 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434558 5.024672 4.982111 0.000000 35 H 2.827978 7.126650 4.779798 3.483582 0.000000 36 H 7.861017 8.796470 8.574185 5.230103 5.211525 37 H 9.129042 8.394231 9.261515 5.632522 6.806434 38 H 11.022693 9.124425 10.880911 7.017700 8.931501 39 H 9.437553 7.383357 9.494093 5.012713 8.081808 40 H 7.130684 6.480432 7.591315 2.756634 5.632990 41 H 3.363420 5.278901 4.253277 3.182829 4.521330 42 H 3.383811 7.967533 4.847951 6.933365 6.052486 43 H 2.132504 7.986089 4.103010 6.554082 4.562784 44 H 2.800211 5.158834 2.677556 3.644839 2.561068 45 H 4.099033 4.602619 3.783846 2.559405 3.028854 46 H 4.242167 7.415418 6.259533 2.653503 3.060122 47 H 4.428739 8.596356 6.840300 3.881571 2.514093 48 H 3.069378 7.887893 5.750528 3.754523 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317031 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744379 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814944 10.099464 7.351520 5.456616 42 H 11.091047 12.233249 13.909940 11.582887 9.502763 43 H 9.723356 11.144998 13.113399 11.541168 9.239245 44 H 6.056151 7.087156 9.032620 8.286783 6.107833 45 H 4.864715 5.513095 7.318789 6.656081 4.598849 46 H 5.798920 6.885431 8.468946 6.399581 4.061877 47 H 5.351699 6.963060 8.869692 7.555525 5.164514 48 H 6.691907 8.110853 9.929633 8.105663 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974888 4.514114 0.000000 45 H 4.571361 7.187004 6.069621 1.770110 0.000000 46 H 3.490859 6.387174 6.050628 4.763283 4.411681 47 H 4.893548 6.870055 5.983103 4.908912 4.829182 48 H 3.557994 5.131492 4.544771 4.417728 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724516 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491394247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000027 -0.000010 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2811 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 871. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2631 493. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000164 0.000000735 0.000000271 2 9 0.000000370 0.000001140 0.000000649 3 9 -0.000000337 0.000000374 -0.000000107 4 8 -0.000000125 -0.000000044 -0.000000127 5 7 0.000000672 -0.000000199 0.000000467 6 7 0.000000689 -0.000000580 0.000000221 7 7 0.000001177 -0.000000520 0.000000507 8 7 -0.000000262 0.000000152 -0.000000164 9 7 -0.000000436 -0.000002143 -0.000001106 10 6 0.000000957 -0.000000728 0.000000172 11 6 0.000000833 -0.000000208 0.000000512 12 6 0.000000598 0.000000255 0.000000357 13 6 -0.000000072 0.000000281 0.000000176 14 6 -0.000000141 0.000000753 0.000000112 15 6 -0.000000667 0.000000791 -0.000000092 16 6 0.000000091 0.000000361 0.000000204 17 6 -0.000000011 0.000000219 0.000000043 18 6 -0.000000200 -0.000000057 -0.000000096 19 6 -0.000000526 -0.000001723 -0.000001079 20 6 -0.000000239 -0.000000508 -0.000000380 21 6 -0.000000069 -0.000000687 -0.000000314 22 6 -0.000000108 -0.000001136 -0.000000557 23 6 -0.000000322 -0.000001361 -0.000000726 24 6 -0.000000500 -0.000001166 -0.000000720 25 6 -0.000000446 -0.000000768 -0.000000548 26 6 0.000000053 0.000000562 0.000000184 27 6 -0.000000182 0.000000373 0.000000059 28 6 -0.000000283 0.000000612 0.000000135 29 6 -0.000000021 0.000000942 0.000000361 30 6 0.000000135 0.000001134 0.000000569 31 6 0.000000153 0.000000943 0.000000463 32 1 0.000001005 -0.000001172 0.000000176 33 1 0.000000940 0.000000233 0.000000664 34 1 -0.000000175 -0.000000142 -0.000000138 35 1 -0.000000013 0.000000956 0.000000386 36 1 -0.000000053 0.000000253 0.000000088 37 1 0.000000059 -0.000000488 -0.000000156 38 1 -0.000000049 -0.000001227 -0.000000530 39 1 -0.000000666 -0.000001362 -0.000000955 40 1 -0.000000531 -0.000000623 -0.000000595 41 1 -0.000000305 0.000000077 -0.000000159 42 1 -0.000000066 0.000001104 0.000000395 43 1 0.000000274 0.000001437 0.000000744 44 1 0.000000654 0.000000467 0.000000600 45 1 0.000000515 0.000000031 0.000000331 46 1 -0.000000769 0.000000568 -0.000000252 47 1 -0.000000777 0.000001064 -0.000000053 48 1 -0.000000660 0.000001027 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000025 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 19 38 DE= -1.59D-10 DEPred=-8.79D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00285 0.00307 0.00431 0.00536 Eigenvalues --- 0.00848 0.01004 0.01280 0.01550 0.01650 Eigenvalues --- 0.01831 0.01950 0.02076 0.02124 0.02125 Eigenvalues --- 0.02177 0.02187 0.02218 0.02220 0.02232 Eigenvalues --- 0.02237 0.02240 0.02256 0.02264 0.02282 Eigenvalues --- 0.02292 0.02301 0.02310 0.02337 0.02464 Eigenvalues --- 0.02522 0.02593 0.02838 0.03359 0.04373 Eigenvalues --- 0.04772 0.04967 0.05167 0.05468 0.05528 Eigenvalues --- 0.05611 0.06002 0.06746 0.07043 0.07252 Eigenvalues --- 0.07588 0.08489 0.08561 0.09581 0.12808 Eigenvalues --- 0.14980 0.15656 0.15809 0.15967 0.15982 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16013 Eigenvalues --- 0.16027 0.16093 0.16226 0.17390 0.17407 Eigenvalues --- 0.18804 0.19430 0.21236 0.22026 0.22071 Eigenvalues --- 0.22522 0.23037 0.23258 0.23404 0.23680 Eigenvalues --- 0.24135 0.24565 0.24829 0.24893 0.24999 Eigenvalues --- 0.25036 0.25379 0.25796 0.26130 0.26625 Eigenvalues --- 0.28282 0.29423 0.29531 0.30280 0.31167 Eigenvalues --- 0.32929 0.33360 0.34004 0.34548 0.34659 Eigenvalues --- 0.34707 0.34934 0.35007 0.35439 0.35487 Eigenvalues --- 0.35542 0.35570 0.35594 0.35605 0.35675 Eigenvalues --- 0.35921 0.36061 0.36148 0.36306 0.37279 Eigenvalues --- 0.38937 0.40666 0.40801 0.42560 0.42775 Eigenvalues --- 0.43474 0.44588 0.45828 0.46112 0.46853 Eigenvalues --- 0.47052 0.47304 0.47371 0.47862 0.48164 Eigenvalues --- 0.48557 0.49232 0.49775 0.51468 0.52053 Eigenvalues --- 0.52647 0.53280 0.54100 0.55890 0.60090 Eigenvalues --- 0.65291 0.67113 1.31023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.22762585D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33317216D-03 Quartic linear search produced a step of 0.01798. Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 -0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 -0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 0.00000 -0.00000 1.96041 A9 2.00635 0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 -0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 -0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 -0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 0.00000 -0.00000 -0.00000 -0.00000 1.89022 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 -0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 -0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 0.00000 -0.00000 0.00000 0.00000 2.15740 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 -0.00000 0.00000 0.00000 2.10937 A44 2.24540 0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 0.00000 0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 -0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 -0.00000 0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 -0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 -0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 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2.06134 A76 2.09971 0.00000 -0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 0.00000 2.12214 A78 2.07932 0.00000 -0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 -0.00000 -0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11345 -0.00000 -0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 0.00000 -0.00000 -0.00000 -0.00000 1.27170 D6 -0.83567 -0.00000 -0.00000 -0.00000 -0.00000 -0.83567 D7 -2.93453 -0.00000 -0.00000 -0.00000 -0.00000 -2.93453 D8 0.00092 -0.00000 -0.00000 0.00000 0.00000 0.00092 D9 3.11833 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0.00010 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.072418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978122 7.926452 6.673799 2 9 0 -1.988854 10.819390 2.821664 3 9 0 2.368161 9.375488 -0.054385 4 8 0 1.084422 8.418279 4.470440 5 7 0 1.125770 11.197766 5.089106 6 7 0 2.143732 10.918704 5.934771 7 7 0 2.701415 12.623964 4.566415 8 7 0 -0.492433 7.381495 6.490005 9 7 0 3.769459 4.254636 11.989867 10 6 0 3.060346 11.797207 5.582701 11 6 0 1.479432 12.213732 4.284224 12 6 0 -0.101784 10.427965 5.116085 13 6 0 -0.055048 9.191347 4.179925 14 6 0 -1.351265 8.339408 4.374019 15 6 0 -1.369219 7.118132 3.444043 16 6 0 -1.478479 7.879642 5.803461 17 6 0 -2.193897 7.228587 8.034230 18 6 0 -0.874594 7.012633 7.765504 19 6 0 2.985448 4.722393 11.278437 20 6 0 0.120967 6.429656 8.682225 21 6 0 -0.114462 6.371243 10.060159 22 6 0 0.818249 5.809929 10.914100 23 6 0 2.013887 5.301695 10.397123 24 6 0 2.264358 5.361633 9.023621 25 6 0 1.322386 5.922124 8.177877 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179245 9.294626 1.966538 28 6 0 1.283839 9.733950 0.658682 29 6 0 0.321198 10.524501 0.058038 30 6 0 -0.790604 10.885535 0.808422 31 6 0 -0.892530 10.445715 2.114774 32 1 0 4.019139 11.848649 6.079464 33 1 0 0.823847 12.619193 3.527245 34 1 0 0.912128 7.972868 5.323130 35 1 0 -2.207679 8.975042 4.140846 36 1 0 -2.744166 7.002778 8.934838 37 1 0 -1.027523 6.782030 10.475310 38 1 0 0.628933 5.770761 11.980354 39 1 0 3.191577 4.967377 8.624404 40 1 0 1.511089 5.963209 7.112415 41 1 0 1.954130 8.677053 2.399305 42 1 0 0.441637 10.846929 -0.968926 43 1 0 -1.578960 11.502557 0.394462 44 1 0 -0.929824 11.080971 4.841719 45 1 0 -0.239759 10.104716 6.147102 46 1 0 -0.487237 6.499169 3.616938 47 1 0 -2.260332 6.514485 3.627475 48 1 0 -1.377459 7.428131 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917996 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647682 4.234243 4.799820 0.000000 5 N 5.482214 3.871090 5.596404 2.847807 0.000000 6 N 5.977719 5.174897 6.188851 3.085211 1.352506 7 N 7.665822 5.319705 5.658220 4.506847 2.188586 8 N 2.551354 5.245486 7.415393 2.764062 4.375502 9 N 9.341984 12.661362 13.162475 9.004839 10.139853 10 C 7.255091 5.837283 6.174187 4.069221 2.084599 11 C 6.630281 4.014010 5.260133 3.820494 1.343540 12 C 4.117932 2.996433 5.825985 2.421318 1.449209 13 C 4.045211 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994434 5.875232 2.438870 3.849320 15 C 3.697740 3.804026 5.594878 2.960444 5.057135 16 C 1.734535 4.218260 7.165791 2.938628 4.278125 17 C 1.718370 6.332989 9.531382 4.986315 5.953849 18 C 2.540022 6.338338 8.789153 4.083017 5.355361 19 C 8.187359 11.551365 12.266425 7.976358 9.148588 20 C 3.984786 7.620188 9.489792 4.756259 6.054337 21 C 4.699644 8.700297 10.839414 6.072284 7.038811 22 C 6.072253 9.922804 11.637143 6.956658 7.940649 23 C 6.758154 10.190901 11.222982 6.760368 7.982947 24 C 6.291546 9.291996 9.926329 5.609527 7.130023 25 C 4.977344 7.977251 8.988298 4.475769 6.116499 26 C 5.273664 2.369966 3.620786 2.360646 3.012765 27 C 6.427590 3.618425 2.346101 2.654525 3.657217 28 C 7.590322 4.070281 1.346371 4.037357 4.668661 29 C 7.836049 3.613990 2.350091 4.948532 5.139287 30 C 6.924165 2.343784 3.605895 4.797233 4.700451 31 C 5.610802 1.356928 4.059894 3.683476 3.672297 32 H 8.043539 6.911483 6.816624 4.792594 3.126666 33 H 6.810109 3.412978 5.072928 4.313374 2.133313 34 H 4.118313 4.772390 5.745002 0.977321 3.240428 35 H 2.847627 2.278101 6.220822 3.355078 4.117230 36 H 2.453610 7.246234 10.609984 6.049179 6.882148 37 H 4.423350 8.706476 11.363590 6.572373 7.290170 38 H 6.768853 10.780680 12.682819 7.975940 8.785699 39 H 7.115207 9.734203 9.768870 5.796917 7.455443 40 H 4.919321 7.364960 7.983811 3.631728 5.625196 41 H 6.569765 4.507229 2.584536 2.261185 3.778255 42 H 8.867648 4.502956 2.590950 5.991512 6.106626 43 H 7.360452 2.554612 4.506179 5.763677 5.426615 44 H 4.183663 2.295776 6.144690 3.359310 2.073718 45 H 3.538485 3.824739 6.766939 2.721896 2.044207 46 H 4.193572 4.642372 5.468558 2.623273 5.181301 47 H 3.433506 4.388079 6.569960 3.939847 5.961138 48 H 4.592881 3.471901 4.882122 3.367055 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433067 0.000000 9 N 9.149698 11.238061 7.628201 0.000000 10 C 1.317537 1.358380 5.739683 9.921945 0.000000 11 C 2.200613 1.319532 5.666060 11.312310 2.087780 12 C 2.439962 3.603120 3.364706 10.017255 3.477301 13 C 3.301194 4.419313 2.967042 9.999658 4.296972 14 C 4.615595 5.900734 2.476406 10.045313 5.734074 15 C 5.743597 6.938586 3.180566 10.374812 6.788863 16 C 4.730068 6.442856 1.300684 8.885557 5.999749 17 C 6.069573 8.068452 2.302822 7.749391 7.381691 18 C 5.264909 7.383025 1.381667 6.857042 6.568146 19 C 8.225419 10.371439 6.488109 1.157412 9.082952 20 C 5.638407 7.871979 2.467404 5.383559 6.859855 21 C 6.541993 8.786747 3.729540 4.825831 7.718040 22 C 7.256046 9.501079 4.874456 3.505118 8.324561 23 C 7.174973 9.385387 5.086529 2.591370 8.152633 24 C 6.358977 8.532243 4.254286 3.505622 7.340991 25 C 5.538226 7.736863 2.876151 4.827002 6.653724 26 C 4.022533 4.375436 4.426659 11.337055 4.657478 27 C 4.394854 4.490084 5.188096 11.514245 4.783105 28 C 5.475415 5.062813 6.534027 12.829533 5.626630 29 C 6.165469 5.513496 7.204906 13.912952 6.296396 30 C 5.906850 5.416534 6.681885 13.776345 6.201186 31 C 4.902549 4.865363 5.356507 12.553129 5.429390 32 H 2.098305 2.151006 6.362255 9.626226 1.081065 33 H 3.229542 2.145963 6.159872 12.257993 3.146822 34 H 3.250985 5.040522 1.919404 8.150765 4.394063 35 H 5.092226 6.131472 3.316626 10.936889 6.147817 36 H 6.944524 8.962991 3.345285 7.701480 8.241100 37 H 6.912700 9.107591 4.065505 5.629621 8.111739 38 H 8.083626 10.306700 5.830596 3.487353 9.119199 39 H 6.614408 8.679335 4.894441 3.488307 7.477684 40 H 5.132642 7.229430 2.532396 5.639946 6.227019 41 H 4.190522 4.564309 4.939430 10.715972 4.592721 42 H 7.110788 6.237343 8.277522 14.915194 7.119303 43 H 6.700324 6.081476 7.437697 14.683029 6.966190 44 H 3.266166 3.955062 4.073608 10.944319 4.121105 45 H 2.527586 4.182785 2.756331 9.188860 3.751503 46 H 5.641510 6.970088 3.005501 9.657294 6.672239 47 H 6.642028 7.926303 3.474370 10.554377 7.748527 48 H 6.090402 6.952464 4.187067 11.338847 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544394 1.563219 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976865 2.526380 1.506942 2.481671 17 C 7.239306 4.809213 4.825222 3.916771 4.664988 18 C 6.686717 4.391031 4.274907 3.672835 4.350955 19 C 10.358921 8.947577 8.922165 8.919689 9.277953 20 C 7.392115 5.362224 5.284753 4.937130 5.489372 21 C 8.368787 6.395391 6.521784 6.142926 6.775342 22 C 9.241272 7.469250 7.585891 7.340145 7.892919 23 C 9.242804 7.657942 7.619937 7.538550 7.942933 24 C 8.368348 6.821671 6.596040 6.599900 6.886209 25 C 7.400644 5.630758 5.344976 5.240326 5.575335 26 C 3.313268 2.515617 1.525463 2.537334 2.997963 27 C 3.739380 3.584012 2.536381 3.621034 3.662625 28 C 4.396832 4.719115 3.806072 4.763638 4.651823 29 C 4.696345 5.076619 4.348426 5.118540 5.091747 30 C 4.358712 4.386320 3.844262 4.417079 4.634071 31 C 3.668597 3.103782 2.557277 3.122684 3.614830 32 H 3.131498 4.464129 5.221925 6.638114 7.639217 33 H 1.080373 2.860539 3.598413 4.874905 5.922680 34 H 4.402964 2.664280 1.930554 2.481554 3.076701 35 H 4.909629 2.738042 2.163825 1.091717 2.153292 36 H 8.162170 5.770352 5.884758 4.952557 5.661503 37 H 8.609167 6.547605 6.810462 6.305235 7.047584 38 H 10.073015 8.327166 8.544877 8.268946 8.869985 39 H 8.618483 7.278224 6.938003 7.076283 7.229298 40 H 6.860664 5.149829 4.633914 4.619329 4.804891 41 H 4.035636 3.830584 2.733478 3.865118 3.816590 42 H 5.526369 6.123577 5.431235 6.168405 6.054537 43 H 4.998978 5.062659 4.689747 5.088637 5.344821 44 H 2.720011 1.089653 2.184922 2.812921 4.225005 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080237 4.222731 2.784163 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254434 5.761812 10.288137 6.767202 27 C 4.877259 7.243169 6.561536 10.529917 7.377565 28 C 6.126794 8.530545 7.910203 11.865511 8.754876 29 C 6.576017 8.989348 8.553839 12.909687 9.549054 30 C 5.870177 8.219173 7.962877 12.722582 9.092996 31 C 4.531499 6.861737 6.611893 11.479017 7.764491 32 H 6.786235 7.985480 7.083672 8.881518 7.164886 33 H 5.739792 7.647112 7.230564 11.274437 8.085680 34 H 2.440165 4.189440 3.174841 7.094358 3.780338 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820195 2.742027 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644115 2.672999 3.401445 39 H 6.184531 5.870665 4.631904 2.673274 3.401507 40 H 3.784652 4.022169 2.686875 4.590108 2.148096 41 H 4.899689 7.145388 6.290315 9.774555 6.919997 42 H 7.639166 10.054614 9.629359 13.927627 10.618843 43 H 6.510982 8.775593 8.659550 13.611221 9.864638 44 H 3.387400 5.160511 5.010284 9.858611 6.122775 45 H 2.569721 3.956264 3.547283 8.105674 4.479178 46 H 2.769322 4.791368 4.198129 8.597385 5.102144 47 H 2.685119 4.464733 4.392231 9.448122 5.588226 48 H 3.436939 5.698741 5.407188 10.257756 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031670 9.070635 9.025599 7.925010 6.718409 27 C 8.702101 9.608970 9.365623 8.151585 7.069300 28 C 10.082202 10.990373 10.724508 9.489509 8.430290 29 C 10.838901 11.846026 11.706390 10.526764 9.387014 30 C 10.316522 11.422562 11.444983 10.360298 9.132855 31 C 8.963027 10.091849 10.173766 9.140350 7.882255 32 H 7.933131 8.371711 8.094803 7.336805 6.841017 33 H 9.088249 10.046479 10.107284 9.217234 8.168699 34 H 5.104756 5.995504 5.839045 4.726596 3.538848 35 H 6.797029 8.065430 8.393814 7.543032 6.170842 36 H 2.929253 4.246313 5.260326 5.271294 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263445 9.056068 8.681112 7.414164 6.432778 42 H 11.915608 12.911991 12.743966 11.543907 10.425614 43 H 11.040871 12.198992 12.304977 11.266962 10.007027 44 H 7.076615 8.228819 8.539789 7.771868 6.543402 45 H 5.409855 6.502987 6.797839 6.086197 4.904938 46 H 6.455263 7.444993 7.325331 6.172316 4.940636 47 H 6.782676 7.941597 8.097403 7.135844 5.821762 48 H 7.837334 8.942425 8.944944 7.838027 6.554879 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612860 6.429517 7.189277 7.200354 33 H 3.166055 3.689832 4.094493 4.083600 3.606109 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762726 4.037450 4.989199 5.046321 4.094280 36 H 7.308989 8.318830 9.600983 10.029783 9.215792 37 H 8.331412 9.142329 10.508206 11.150995 10.504456 38 H 10.045914 10.630004 12.013160 12.838783 12.368834 39 H 8.148954 8.191566 9.476940 10.606758 10.581679 40 H 5.904855 6.139097 7.478021 8.484424 8.322704 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975772 4.040428 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319640 3.649050 4.727768 5.433473 5.217279 47 H 4.007836 4.724255 5.633811 5.956962 5.404927 48 H 2.671945 3.194767 3.927323 4.236444 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024663 4.982101 0.000000 35 H 2.827979 7.126649 4.779801 3.483582 0.000000 36 H 7.861020 8.796472 8.574199 5.230104 5.211526 37 H 9.129040 8.394218 9.261515 5.632522 6.806432 38 H 11.022691 9.124403 10.880903 7.017699 8.931499 39 H 9.437552 7.383324 9.494075 5.012711 8.081809 40 H 7.130684 6.480410 7.591302 2.756633 5.632992 41 H 3.363420 5.278907 4.253264 3.182829 4.521329 42 H 3.383811 7.967544 4.847943 6.933365 6.052487 43 H 2.132504 7.986096 4.103010 6.554082 4.562785 44 H 2.800209 5.158834 2.677560 3.644839 2.561069 45 H 4.099032 4.602617 3.783848 2.559404 3.028851 46 H 4.242167 7.415416 6.259527 2.653507 3.060122 47 H 4.428737 8.596354 6.840297 3.881575 2.514093 48 H 3.069377 7.887892 5.750522 3.754525 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317034 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814944 10.099464 7.351519 5.456615 42 H 11.091049 12.233249 13.909939 11.582887 9.502764 43 H 9.723360 11.144997 13.113396 11.541167 9.239246 44 H 6.056164 7.087157 9.032617 8.286778 6.107832 45 H 4.864724 5.513093 7.318785 6.656075 4.598845 46 H 5.798914 6.885433 8.468951 6.399592 4.061886 47 H 5.351693 6.963062 8.869698 7.555538 5.164525 48 H 6.691904 8.110854 9.929637 8.105672 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974887 4.514112 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490857 6.387173 6.050628 4.763285 4.411682 47 H 4.893546 6.870052 5.983102 4.908914 4.829181 48 H 3.557990 5.131489 4.544770 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493081700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2934 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000066 0.000000742 0.000000285 2 9 0.000000294 0.000001138 0.000000678 3 9 -0.000000391 0.000000407 -0.000000065 4 8 -0.000000148 -0.000000019 -0.000000131 5 7 0.000000714 -0.000000212 0.000000420 6 7 0.000000752 -0.000000646 0.000000157 7 7 0.000001055 -0.000000483 0.000000534 8 7 -0.000000245 -0.000000016 -0.000000180 9 7 -0.000000521 -0.000002124 -0.000001187 10 6 0.000000948 -0.000000758 0.000000231 11 6 0.000000895 -0.000000112 0.000000504 12 6 0.000000570 0.000000249 0.000000370 13 6 0.000000043 0.000000257 0.000000190 14 6 -0.000000205 0.000000638 0.000000102 15 6 -0.000000638 0.000000813 -0.000000048 16 6 -0.000000064 0.000000512 0.000000105 17 6 -0.000000052 0.000000292 0.000000087 18 6 -0.000000171 -0.000000051 -0.000000098 19 6 -0.000000268 -0.000001849 -0.000000840 20 6 -0.000000226 -0.000000513 -0.000000350 21 6 -0.000000097 -0.000000661 -0.000000338 22 6 -0.000000251 -0.000001063 -0.000000506 23 6 -0.000000381 -0.000001343 -0.000000778 24 6 -0.000000475 -0.000001183 -0.000000870 25 6 -0.000000476 -0.000000737 -0.000000587 26 6 0.000000045 0.000000569 0.000000261 27 6 -0.000000181 0.000000387 0.000000057 28 6 -0.000000201 0.000000592 0.000000067 29 6 -0.000000045 0.000000948 0.000000378 30 6 0.000000130 0.000001132 0.000000525 31 6 0.000000222 0.000000931 0.000000429 32 1 0.000001010 -0.000001167 0.000000170 33 1 0.000000930 0.000000213 0.000000676 34 1 -0.000000168 -0.000000140 -0.000000153 35 1 -0.000000012 0.000000954 0.000000388 36 1 -0.000000035 0.000000266 0.000000083 37 1 0.000000073 -0.000000503 -0.000000157 38 1 -0.000000047 -0.000001253 -0.000000508 39 1 -0.000000633 -0.000001369 -0.000000949 40 1 -0.000000530 -0.000000609 -0.000000582 41 1 -0.000000291 0.000000080 -0.000000144 42 1 -0.000000068 0.000001099 0.000000401 43 1 0.000000270 0.000001430 0.000000740 44 1 0.000000653 0.000000457 0.000000591 45 1 0.000000508 0.000000048 0.000000360 46 1 -0.000000786 0.000000572 -0.000000275 47 1 -0.000000770 0.000001061 -0.000000050 48 1 -0.000000669 0.000001024 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000032 Search for a local minimum. Step number 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 19 39 DE= 1.32D-11 DEPred=-2.07D-12 R=-6.36D+00 Trust test=-6.36D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00277 0.00316 0.00430 0.00518 Eigenvalues --- 0.00847 0.00997 0.01274 0.01541 0.01654 Eigenvalues --- 0.01830 0.01952 0.02079 0.02125 0.02125 Eigenvalues --- 0.02177 0.02188 0.02217 0.02220 0.02233 Eigenvalues --- 0.02237 0.02239 0.02256 0.02264 0.02282 Eigenvalues --- 0.02292 0.02301 0.02316 0.02336 0.02463 Eigenvalues --- 0.02522 0.02612 0.02837 0.03374 0.04362 Eigenvalues --- 0.04763 0.04968 0.05166 0.05474 0.05530 Eigenvalues --- 0.05611 0.06004 0.06753 0.07040 0.07220 Eigenvalues --- 0.07558 0.08500 0.08561 0.09587 0.12818 Eigenvalues --- 0.15000 0.15637 0.15801 0.15966 0.15982 Eigenvalues --- 0.16000 0.16000 0.16004 0.16004 0.16013 Eigenvalues --- 0.16027 0.16086 0.16231 0.17371 0.17406 Eigenvalues --- 0.18865 0.19464 0.21179 0.21978 0.22030 Eigenvalues --- 0.22447 0.23039 0.23261 0.23392 0.23678 Eigenvalues --- 0.24139 0.24560 0.24752 0.24861 0.24999 Eigenvalues --- 0.25013 0.25426 0.25798 0.26140 0.26567 Eigenvalues --- 0.28266 0.29393 0.29546 0.30301 0.31140 Eigenvalues --- 0.32933 0.33500 0.34005 0.34551 0.34668 Eigenvalues --- 0.34708 0.34933 0.35010 0.35458 0.35489 Eigenvalues --- 0.35543 0.35572 0.35597 0.35606 0.35676 Eigenvalues --- 0.35926 0.36066 0.36176 0.36316 0.37312 Eigenvalues --- 0.39034 0.40647 0.40763 0.42617 0.42779 Eigenvalues --- 0.43484 0.44650 0.45905 0.46112 0.46878 Eigenvalues --- 0.47077 0.47320 0.47427 0.47895 0.48156 Eigenvalues --- 0.48569 0.49456 0.49903 0.51462 0.52077 Eigenvalues --- 0.52621 0.53345 0.54130 0.55868 0.60088 Eigenvalues --- 0.65338 0.67077 1.30978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.90663341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38908979D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 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0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000018 0.000004 NO Predicted change in Energy=-8.262849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978112 7.926478 6.673809 2 9 0 -1.988851 10.819381 2.821662 3 9 0 2.368171 9.375489 -0.054382 4 8 0 1.084428 8.418278 4.470442 5 7 0 1.125766 11.197776 5.089097 6 7 0 2.143745 10.918713 5.934741 7 7 0 2.701384 12.624004 4.566405 8 7 0 -0.492431 7.381491 6.490008 9 7 0 3.769443 4.254597 11.989864 10 6 0 3.060343 11.797234 5.582670 11 6 0 1.479402 12.213761 4.284227 12 6 0 -0.101780 10.427965 5.116084 13 6 0 -0.055042 9.191346 4.179926 14 6 0 -1.351259 8.339406 4.374021 15 6 0 -1.369211 7.118127 3.444049 16 6 0 -1.478473 7.879646 5.803465 17 6 0 -2.193890 7.228611 8.034240 18 6 0 -0.874591 7.012639 7.765509 19 6 0 2.985435 4.722362 11.278436 20 6 0 0.120967 6.429655 8.682229 21 6 0 -0.114463 6.371239 10.060163 22 6 0 0.818245 5.809917 10.914103 23 6 0 2.013879 5.301674 10.397124 24 6 0 2.264350 5.361615 9.023622 25 6 0 1.322382 5.922115 8.177880 26 6 0 0.070081 9.649264 2.730205 27 6 0 1.179253 9.294626 1.966540 28 6 0 1.283847 9.733948 0.658684 29 6 0 0.321202 10.524494 0.058037 30 6 0 -0.790601 10.885525 0.808420 31 6 0 -0.892526 10.445707 2.114772 32 1 0 4.019143 11.848679 6.079419 33 1 0 0.823800 12.619227 3.527266 34 1 0 0.912133 7.972866 5.323131 35 1 0 -2.207673 8.975038 4.140845 36 1 0 -2.744158 7.002813 8.934851 37 1 0 -1.027520 6.782031 10.475315 38 1 0 0.628928 5.770746 11.980356 39 1 0 3.191567 4.967354 8.624404 40 1 0 1.511085 5.963202 7.112418 41 1 0 1.954140 8.677057 2.399308 42 1 0 0.441641 10.846921 -0.968927 43 1 0 -1.578959 11.502543 0.394458 44 1 0 -0.929827 11.080964 4.841721 45 1 0 -0.239748 10.104716 6.147103 46 1 0 -0.487229 6.499165 3.616947 47 1 0 -2.260323 6.514480 3.627483 48 1 0 -1.377451 7.428123 2.397813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917984 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647680 4.234243 4.799821 0.000000 5 N 5.482200 3.871083 5.596399 2.847816 0.000000 6 N 5.977718 5.174889 6.188820 3.085206 1.352506 7 N 7.665806 5.319690 5.658229 4.506871 2.188586 8 N 2.551354 5.245486 7.415396 2.764065 4.375516 9 N 9.341984 12.661370 13.162483 9.004846 10.139889 10 C 7.255086 5.837270 6.174165 4.069230 2.084599 11 C 6.630259 4.013997 5.260155 3.820520 1.343540 12 C 4.117915 2.996434 5.825984 2.421319 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499333 14 C 2.847137 2.994432 5.875234 2.438870 3.849320 15 C 3.697749 3.804025 5.594884 2.960442 5.057137 16 C 1.734535 4.218256 7.165793 2.938628 4.278127 17 C 1.718370 6.332981 9.531385 4.986315 5.953844 18 C 2.540022 6.338335 8.789156 4.083019 5.355369 19 C 8.187359 11.551372 12.266432 7.976365 9.148621 20 C 3.984786 7.620189 9.489796 4.756262 6.054354 21 C 4.699644 8.700299 10.839419 6.072288 7.038830 22 C 6.072253 9.922809 11.637149 6.956663 7.940673 23 C 6.758154 10.190906 11.222988 6.760374 7.982976 24 C 6.291546 9.291999 9.926335 5.609533 7.130052 25 C 4.977344 7.977252 8.988304 4.475773 6.116522 26 C 5.273660 2.369966 3.620787 2.360646 3.012761 27 C 6.427589 3.618425 2.346101 2.654526 3.657213 28 C 7.590321 4.070281 1.346371 4.037358 4.668656 29 C 7.836045 3.613990 2.350091 4.948532 5.139279 30 C 6.924158 2.343784 3.605894 4.797234 4.700443 31 C 5.610794 1.356928 4.059894 3.683476 3.672291 32 H 8.043540 6.911470 6.816589 4.792599 3.126666 33 H 6.810078 3.412965 5.072979 4.313407 2.133313 34 H 4.118312 4.772390 5.745002 0.977321 3.240441 35 H 2.847624 2.278097 6.220823 3.355078 4.117227 36 H 2.453610 7.246224 10.609986 6.049178 6.882140 37 H 4.423349 8.706479 11.363594 6.572376 7.290185 38 H 6.768852 10.780685 12.682825 7.975946 8.785724 39 H 7.115207 9.734206 9.768877 5.796922 7.455474 40 H 4.919322 7.364959 7.983816 3.631731 5.625217 41 H 6.569767 4.507229 2.584536 2.261186 3.778253 42 H 8.867645 4.502956 2.590950 5.991512 6.106618 43 H 7.360443 2.554612 4.506179 5.763677 5.426606 44 H 4.183635 2.295778 6.144693 3.359310 2.073717 45 H 3.538471 3.824744 6.766936 2.721893 2.044208 46 H 4.193582 4.642372 5.468565 2.623271 5.181305 47 H 3.433520 4.388077 6.569967 3.939846 5.961139 48 H 4.592888 3.471901 4.882128 3.367053 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446311 6.433090 0.000000 9 N 9.149746 11.238126 7.628201 0.000000 10 C 1.317537 1.358380 5.739708 9.922012 0.000000 11 C 2.200613 1.319532 5.666077 11.312357 2.087780 12 C 2.439962 3.603120 3.364710 10.017270 3.477301 13 C 3.301187 4.419321 2.967046 9.999665 4.296972 14 C 4.615596 5.900738 2.476406 10.045313 5.734077 15 C 5.743593 6.938596 3.180561 10.374802 6.788865 16 C 4.730077 6.442861 1.300684 8.885558 5.999758 17 C 6.069582 8.068449 2.302822 7.749391 7.381698 18 C 5.264929 7.383040 1.381667 6.857042 6.568168 19 C 8.225465 10.371499 6.488109 1.157412 9.083015 20 C 5.638437 7.872009 2.467404 5.383559 6.859891 21 C 6.542028 8.786777 3.729541 4.825831 7.718079 22 C 7.256087 9.501120 4.874457 3.505118 8.324610 23 C 7.175016 9.385439 5.086530 2.591370 8.152689 24 C 6.359015 8.532297 4.254285 3.505622 7.341045 25 C 5.538258 7.736906 2.876150 4.827002 6.653768 26 C 4.022515 4.375438 4.426661 11.337063 4.657466 27 C 4.394829 4.490093 5.188099 11.514253 4.783089 28 C 5.475387 5.062817 6.534030 12.829541 5.626609 29 C 6.165445 5.513491 7.204908 13.912960 6.296374 30 C 5.906831 5.416523 6.681886 13.776353 6.201165 31 C 4.902533 4.865354 5.356509 12.553137 5.429375 32 H 2.098305 2.151006 6.362283 9.626308 1.081065 33 H 3.229542 2.145963 6.159885 12.258035 3.146822 34 H 3.250992 5.040550 1.919407 8.150771 4.394082 35 H 5.092227 6.131468 3.316627 10.936891 6.147816 36 H 6.944532 8.962982 3.345285 7.701480 8.241105 37 H 6.912733 9.107613 4.065508 5.629622 8.111773 38 H 8.083669 10.306740 5.830598 3.487353 9.119250 39 H 6.614446 8.679397 4.894440 3.488307 7.477742 40 H 5.132667 7.229473 2.532393 5.639946 6.227058 41 H 4.190496 4.564326 4.939435 10.715980 4.592710 42 H 7.110762 6.237336 8.277524 14.915203 7.119278 43 H 6.700307 6.081460 7.437697 14.683037 6.966169 44 H 3.266169 3.955056 4.073606 10.944331 4.121104 45 H 2.527593 4.182784 2.756335 9.188872 3.751506 46 H 5.641506 6.970106 3.005495 9.657281 6.672245 47 H 6.642027 7.926311 3.474363 10.554362 7.748531 48 H 6.090394 6.952472 4.187063 11.338837 6.994745 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391223 1.551710 0.000000 14 C 4.799097 2.544392 1.563219 0.000000 15 C 5.897965 3.918815 2.562575 1.535152 0.000000 16 C 5.462752 2.976861 2.526379 1.506942 2.481672 17 C 7.239295 4.809202 4.825219 3.916771 4.664993 18 C 6.686724 4.391029 4.274907 3.672835 4.350953 19 C 10.358965 8.947590 8.922172 8.919690 9.277944 20 C 7.392135 5.362228 5.284756 4.937130 5.489367 21 C 8.368805 6.395397 6.521788 6.142927 6.775338 22 C 9.241299 7.469259 7.585897 7.340145 7.892913 23 C 9.242842 7.657953 7.619943 7.538550 7.942924 24 C 8.368388 6.821681 6.596045 6.599898 6.886199 25 C 7.400675 5.630765 5.344979 5.240324 5.575327 26 C 3.313278 2.515617 1.525462 2.537335 2.997965 27 C 3.739400 3.584011 2.536381 3.621036 3.662629 28 C 4.396849 4.719114 3.806072 4.763639 4.651827 29 C 4.696353 5.076620 4.348426 5.118540 5.091749 30 C 4.358711 4.386321 3.844262 4.417077 4.634072 31 C 3.668595 3.103783 2.557277 3.122683 3.614831 32 H 3.131498 4.464129 5.221922 6.638117 7.639218 33 H 1.080374 2.860538 3.598430 4.874910 5.922696 34 H 4.402989 2.664282 1.930554 2.481553 3.076696 35 H 4.909624 2.738041 2.163825 1.091717 2.153292 36 H 8.162153 5.770338 5.884754 4.952557 5.661509 37 H 8.609177 6.547609 6.810465 6.305237 7.047583 38 H 10.073041 8.327175 8.544883 8.268947 8.869979 39 H 8.618530 7.278236 6.938008 7.076281 7.229287 40 H 6.860697 5.149834 4.633916 4.619326 4.804881 41 H 4.035663 3.830582 2.733479 3.865121 3.816597 42 H 5.526376 6.123577 5.431235 6.168405 6.054540 43 H 4.998971 5.062661 4.689747 5.088635 5.344821 44 H 2.720002 1.089653 2.184921 2.812915 4.225000 45 H 3.297553 1.089277 2.176728 2.737808 4.183527 46 H 6.080255 4.222730 2.784163 2.169376 1.091283 47 H 6.848260 4.710690 3.511989 2.171191 1.091842 48 H 5.884089 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717338 1.398343 26 C 3.869689 6.254432 5.761813 10.288144 6.767205 27 C 4.877261 7.243170 6.561539 10.529924 7.377568 28 C 6.126795 8.530545 7.910205 11.865518 8.754880 29 C 6.576016 8.989346 8.553839 12.909694 9.549057 30 C 5.870175 8.219168 7.962876 12.722589 9.092998 31 C 4.531497 6.861732 6.611892 11.479024 7.764492 32 H 6.786247 7.985495 7.083701 8.881595 7.164930 33 H 5.739789 7.647092 7.230565 11.274475 8.085693 34 H 2.440165 4.189440 3.174843 7.094364 3.780341 35 H 2.120360 4.267169 4.332010 9.797900 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.673000 3.401445 39 H 6.184530 5.870666 4.631904 2.673274 3.401507 40 H 3.784650 4.022171 2.686875 4.590109 2.148096 41 H 4.899692 7.145391 6.290320 9.774563 6.920003 42 H 7.639166 10.054612 9.629360 13.927635 10.618846 43 H 6.510979 8.775586 8.659548 13.611228 9.864639 44 H 3.387389 5.160490 5.010275 9.858620 6.122773 45 H 2.569720 3.956253 3.547281 8.105684 4.479180 46 H 2.769323 4.791374 4.198127 8.597374 5.102138 47 H 2.685119 4.464740 4.392229 9.448108 5.588219 48 H 3.436939 5.698745 5.407186 10.257747 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031674 9.070641 9.025604 7.925014 6.718412 27 C 8.702105 9.608976 9.365630 8.151591 7.069304 28 C 10.082207 10.990379 10.724515 9.489514 8.430294 29 C 10.838904 11.846031 11.706396 10.526768 9.387017 30 C 10.316525 11.422566 11.444988 10.360302 9.132857 31 C 8.963030 10.091854 10.173771 9.140354 7.882257 32 H 7.933181 8.371772 8.094871 7.336868 6.841068 33 H 9.088258 10.046497 10.107315 9.217269 8.168727 34 H 5.104760 5.995509 5.839050 4.726601 3.538852 35 H 6.797031 8.065433 8.393815 7.543032 6.170842 36 H 2.929251 4.246311 5.260326 5.271296 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263450 9.056074 8.681119 7.414170 6.432784 42 H 11.915612 12.911996 12.743972 11.543912 10.425617 43 H 11.040874 12.198997 12.304982 11.266965 10.007029 44 H 7.076614 8.228822 8.539795 7.771873 6.543403 45 H 5.409860 6.502995 6.797847 6.086204 4.904942 46 H 6.455257 7.444985 7.325321 6.172304 4.940626 47 H 6.782669 7.941588 8.097391 7.135831 5.821751 48 H 7.837331 8.942420 8.944936 7.838018 6.554871 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625810 5.612836 6.429487 7.189246 7.200329 33 H 3.166082 3.689876 4.094538 4.083633 3.606125 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762725 4.037451 4.989198 5.046319 4.094277 36 H 7.308986 8.318830 9.600982 10.029780 9.215787 37 H 8.331416 9.142333 10.508210 11.150998 10.504459 38 H 10.045920 10.630010 12.013166 12.838789 12.368839 39 H 8.148959 8.191572 9.476946 10.606763 10.581683 40 H 5.904857 6.139101 7.478024 8.484426 8.322705 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740087 3.988219 4.920630 4.975777 4.040433 45 H 3.461014 4.488532 5.708025 6.129241 5.423526 46 H 3.319643 3.649056 4.727774 5.433477 5.217280 47 H 4.007838 4.724260 5.633816 5.956965 5.404927 48 H 2.671947 3.194772 3.927328 4.236447 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466161 0.000000 33 H 3.108875 4.161423 0.000000 34 H 4.434558 5.024680 4.982129 0.000000 35 H 2.827976 7.126648 4.779793 3.483582 0.000000 36 H 7.861014 8.796485 8.574171 5.230103 5.211524 37 H 9.129043 8.394262 9.261514 5.632525 6.806435 38 H 11.022696 9.124466 10.880919 7.017705 8.931502 39 H 9.437557 7.383392 9.494119 5.012716 8.081809 40 H 7.130685 6.480454 7.591334 2.756636 5.632989 41 H 3.363420 5.278886 4.253312 3.182830 4.521331 42 H 3.383811 7.967510 4.847976 6.933365 6.052485 43 H 2.132504 7.986071 4.103013 6.554081 4.562782 44 H 2.800213 5.158835 2.677546 3.644838 2.561062 45 H 4.099035 4.602623 3.783840 2.559402 3.028857 46 H 4.242168 7.415420 6.259552 2.653502 3.060122 47 H 4.428737 8.596357 6.840307 3.881571 2.514092 48 H 3.069378 7.887887 5.750542 3.754521 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221339 8.814948 10.099471 7.351526 5.456621 42 H 11.091046 12.233252 13.909945 11.582893 9.502766 43 H 9.723352 11.145000 13.113402 11.541171 9.239246 44 H 6.056139 7.087154 9.032621 8.286785 6.107831 45 H 4.864711 5.513098 7.318793 6.656082 4.598846 46 H 5.798921 6.885430 8.468944 6.399578 4.061875 47 H 5.351702 6.963059 8.869690 7.555522 5.164513 48 H 6.691909 8.110853 9.929632 8.105661 5.719889 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478997 5.974892 4.514117 0.000000 45 H 4.571359 7.187005 6.069624 1.770110 0.000000 46 H 3.490865 6.387176 6.050628 4.763280 4.411681 47 H 4.893552 6.870054 5.983100 4.908907 4.829182 48 H 3.557996 5.131492 4.544771 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724515 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4486743142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000016 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2367 79. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000146 0.000000629 0.000000220 2 9 0.000000272 0.000001182 0.000000673 3 9 -0.000000449 0.000000390 -0.000000043 4 8 -0.000000177 0.000000065 -0.000000156 5 7 0.000000733 -0.000000366 0.000000486 6 7 0.000000439 -0.000000321 0.000000308 7 7 0.000001263 -0.000000629 0.000000373 8 7 -0.000000134 0.000000172 -0.000000142 9 7 -0.000000319 -0.000002158 -0.000001007 10 6 0.000001041 -0.000000736 0.000000253 11 6 0.000000792 -0.000000227 0.000000454 12 6 0.000000637 0.000000482 0.000000413 13 6 -0.000000033 0.000000157 0.000000209 14 6 -0.000000174 0.000000769 0.000000087 15 6 -0.000000691 0.000000756 -0.000000098 16 6 -0.000000090 0.000000529 0.000000210 17 6 -0.000000057 0.000000174 0.000000060 18 6 -0.000000183 -0.000000021 -0.000000156 19 6 -0.000000789 -0.000001605 -0.000001314 20 6 -0.000000263 -0.000000532 -0.000000407 21 6 -0.000000083 -0.000000733 -0.000000193 22 6 -0.000000088 -0.000001129 -0.000000548 23 6 -0.000000191 -0.000001406 -0.000000684 24 6 -0.000000488 -0.000001182 -0.000000628 25 6 -0.000000394 -0.000000780 -0.000000579 26 6 0.000000132 0.000000517 0.000000203 27 6 -0.000000312 0.000000366 0.000000159 28 6 -0.000000115 0.000000592 -0.000000048 29 6 -0.000000025 0.000000928 0.000000416 30 6 0.000000076 0.000001177 0.000000600 31 6 0.000000279 0.000000922 0.000000364 32 1 0.000001016 -0.000001175 0.000000194 33 1 0.000000973 0.000000186 0.000000618 34 1 -0.000000145 -0.000000161 -0.000000146 35 1 0.000000006 0.000000905 0.000000412 36 1 -0.000000067 0.000000218 0.000000064 37 1 0.000000062 -0.000000505 -0.000000158 38 1 -0.000000062 -0.000001225 -0.000000551 39 1 -0.000000656 -0.000001327 -0.000000963 40 1 -0.000000529 -0.000000618 -0.000000595 41 1 -0.000000305 0.000000045 -0.000000138 42 1 -0.000000054 0.000001106 0.000000384 43 1 0.000000281 0.000001456 0.000000747 44 1 0.000000675 0.000000436 0.000000666 45 1 0.000000518 0.000000004 0.000000293 46 1 -0.000000766 0.000000570 -0.000000255 47 1 -0.000000749 0.000001074 -0.000000063 48 1 -0.000000661 0.000001026 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002158 RMS 0.000000627 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 0.000000111 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 19 40 DE= 2.73D-12 DEPred=-8.26D-12 R=-3.30D-01 Trust test=-3.30D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00288 0.00316 0.00430 0.00675 Eigenvalues --- 0.00861 0.01020 0.01274 0.01570 0.01650 Eigenvalues --- 0.01836 0.01949 0.02077 0.02124 0.02126 Eigenvalues --- 0.02177 0.02188 0.02219 0.02220 0.02232 Eigenvalues --- 0.02238 0.02240 0.02256 0.02264 0.02284 Eigenvalues --- 0.02292 0.02304 0.02313 0.02338 0.02466 Eigenvalues --- 0.02525 0.02597 0.02857 0.03352 0.04374 Eigenvalues --- 0.04820 0.04975 0.05189 0.05444 0.05528 Eigenvalues --- 0.05608 0.06011 0.06735 0.07069 0.07296 Eigenvalues --- 0.07579 0.08475 0.08564 0.09578 0.12775 Eigenvalues --- 0.14884 0.15584 0.15782 0.15965 0.15975 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16024 0.16081 0.16222 0.17316 0.17424 Eigenvalues --- 0.18751 0.19373 0.21359 0.22027 0.22067 Eigenvalues --- 0.22629 0.23040 0.23257 0.23462 0.23709 Eigenvalues --- 0.24136 0.24575 0.24850 0.24953 0.24998 Eigenvalues --- 0.25016 0.25444 0.25810 0.26095 0.26651 Eigenvalues --- 0.28332 0.29306 0.29550 0.30269 0.31118 Eigenvalues --- 0.32923 0.33243 0.34006 0.34540 0.34657 Eigenvalues --- 0.34708 0.34922 0.34972 0.35335 0.35487 Eigenvalues --- 0.35535 0.35569 0.35590 0.35604 0.35678 Eigenvalues --- 0.35922 0.36026 0.36114 0.36309 0.37259 Eigenvalues --- 0.38961 0.40685 0.40695 0.42566 0.42776 Eigenvalues --- 0.43478 0.44782 0.45684 0.46111 0.46895 Eigenvalues --- 0.46957 0.47266 0.47374 0.47870 0.48144 Eigenvalues --- 0.48571 0.49252 0.49538 0.51454 0.52119 Eigenvalues --- 0.52630 0.53273 0.54079 0.55867 0.60081 Eigenvalues --- 0.65541 0.67085 1.30956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.20522699D-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= 2.56047708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 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-3.12677 D102 0.01496 0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 -0.00000 -0.00000 -0.01156 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.303943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978135 7.926407 6.673782 2 9 0 -1.988853 10.819401 2.821672 3 9 0 2.368146 9.375490 -0.054395 4 8 0 1.084414 8.418271 4.470432 5 7 0 1.125779 11.197746 5.089119 6 7 0 2.143723 10.918679 5.934804 7 7 0 2.701457 12.623912 4.566433 8 7 0 -0.492434 7.381500 6.490002 9 7 0 3.769480 4.254697 11.989880 10 6 0 3.060358 11.797163 5.582737 11 6 0 1.479471 12.213694 4.284228 12 6 0 -0.101784 10.427960 5.116084 13 6 0 -0.055053 9.191344 4.179921 14 6 0 -1.351273 8.339411 4.374015 15 6 0 -1.369241 7.118143 3.444029 16 6 0 -1.478483 7.879632 5.803454 17 6 0 -2.193906 7.228547 8.034214 18 6 0 -0.874597 7.012621 7.765496 19 6 0 2.985464 4.722441 11.278446 20 6 0 0.120969 6.429660 8.682221 21 6 0 -0.114466 6.371242 10.060154 22 6 0 0.818250 5.809943 10.914100 23 6 0 2.013898 5.301727 10.397128 24 6 0 2.264374 5.361670 9.023628 25 6 0 1.322398 5.922147 8.177879 26 6 0 0.070069 9.649269 2.730202 27 6 0 1.179235 9.294625 1.966530 28 6 0 1.283828 9.733954 0.658677 29 6 0 0.321189 10.524513 0.058039 30 6 0 -0.790609 10.885549 0.808427 31 6 0 -0.892534 10.445723 2.114777 32 1 0 4.019142 11.848598 6.079515 33 1 0 0.823907 12.619156 3.527232 34 1 0 0.912122 7.972866 5.323126 35 1 0 -2.207685 8.975053 4.140853 36 1 0 -2.744177 7.002723 8.934816 37 1 0 -1.027535 6.782015 10.475301 38 1 0 0.628930 5.770772 11.980352 39 1 0 3.191602 4.967429 8.624415 40 1 0 1.511105 5.963235 7.112418 41 1 0 1.954119 8.677047 2.399292 42 1 0 0.441627 10.846946 -0.968924 43 1 0 -1.578963 11.502577 0.394472 44 1 0 -0.929814 11.080976 4.841712 45 1 0 -0.239770 10.104710 6.147099 46 1 0 -0.487261 6.499175 3.616912 47 1 0 -2.260355 6.514499 3.627464 48 1 0 -1.377488 7.428152 2.397796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918012 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234242 4.799822 0.000000 5 N 5.482238 3.871097 5.596412 2.847801 0.000000 6 N 5.977727 5.174904 6.188885 3.085217 1.352506 7 N 7.665848 5.319723 5.658214 4.506823 2.188586 8 N 2.551354 5.245482 7.415393 2.764056 4.375480 9 N 9.341983 12.661349 13.162477 9.004833 10.139802 10 C 7.255104 5.837296 6.174213 4.069212 2.084599 11 C 6.630314 4.014025 5.260113 3.820469 1.343540 12 C 4.117959 2.996428 5.825985 2.421319 1.449209 13 C 4.045221 2.869667 4.882134 1.407276 2.499331 14 C 2.847135 2.994433 5.875233 2.438870 3.849317 15 C 3.697720 3.804018 5.594877 2.960449 5.057135 16 C 1.734535 4.218263 7.165790 2.938626 4.278124 17 C 1.718370 6.332998 9.531384 4.986318 5.953859 18 C 2.540022 6.338338 8.789154 4.083016 5.355350 19 C 8.187359 11.551354 12.266427 7.976353 9.148540 20 C 3.984786 7.620184 9.489793 4.756255 6.054310 21 C 4.699644 8.700291 10.839417 6.072284 7.038788 22 C 6.072253 9.922796 11.637146 6.956656 7.940617 23 C 6.758154 10.190891 11.222984 6.760363 7.982904 24 C 6.291546 9.291987 9.926329 5.609519 7.129975 25 C 4.977344 7.977245 8.988298 4.475761 6.116457 26 C 5.273672 2.369966 3.620787 2.360647 3.012772 27 C 6.427594 3.618424 2.346101 2.654527 3.657224 28 C 7.590325 4.070281 1.346371 4.037359 4.668670 29 C 7.836054 3.613990 2.350091 4.948533 5.139297 30 C 6.924173 2.343784 3.605895 4.797234 4.700461 31 C 5.610812 1.356928 4.059894 3.683476 3.672306 32 H 8.043545 6.911498 6.816664 4.792590 3.126666 33 H 6.810153 3.412997 5.072878 4.313343 2.133313 34 H 4.118317 4.772389 5.745006 0.977321 3.240411 35 H 2.847628 2.278100 6.220826 3.355077 4.117227 36 H 2.453611 7.246245 10.609985 6.049183 6.882163 37 H 4.423349 8.706471 11.363593 6.572375 7.290157 38 H 6.768853 10.780671 12.682823 7.975940 8.785671 39 H 7.115207 9.734193 9.768870 5.796906 7.455387 40 H 4.919321 7.364955 7.983809 3.631715 5.625151 41 H 6.569767 4.507229 2.584535 2.261188 3.778259 42 H 8.867653 4.502956 2.590950 5.991513 6.106636 43 H 7.360463 2.554612 4.506179 5.763677 5.426625 44 H 4.183707 2.295767 6.144680 3.359310 2.073718 45 H 3.538508 3.824727 6.766943 2.721902 2.044206 46 H 4.193554 4.642363 5.468550 2.623278 5.181299 47 H 3.433474 4.388073 6.569960 3.939851 5.961136 48 H 4.592862 3.471889 4.882125 3.367064 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446258 6.433035 0.000000 9 N 9.149628 11.237971 7.628201 0.000000 10 C 1.317537 1.358380 5.739646 9.921852 0.000000 11 C 2.200613 1.319532 5.666035 11.312244 2.087780 12 C 2.439961 3.603120 3.364696 10.017232 3.477300 13 C 3.301199 4.419305 2.967038 9.999650 4.296972 14 C 4.615591 5.900728 2.476409 10.045317 5.734069 15 C 5.743601 6.938577 3.180582 10.374842 6.788862 16 C 4.730057 6.442849 1.300683 8.885558 5.999737 17 C 6.069565 8.068459 2.302822 7.749391 7.381685 18 C 5.264882 7.383004 1.381667 6.857042 6.568116 19 C 8.225352 10.371356 6.488109 1.157412 9.082864 20 C 5.638362 7.871936 2.467404 5.383559 6.859803 21 C 6.541950 8.786710 3.729539 4.825831 7.717991 22 C 7.255994 9.501026 4.874456 3.505118 8.324499 23 C 7.174911 9.385314 5.086530 2.591370 8.152554 24 C 6.358910 8.532162 4.254288 3.505622 7.340906 25 C 5.538167 7.736795 2.876153 4.827002 6.653652 26 C 4.022551 4.375437 4.426656 11.337049 4.657492 27 C 4.394881 4.490078 5.188094 11.514242 4.783123 28 C 5.475446 5.062813 6.534026 12.829531 5.626655 29 C 6.165498 5.513507 7.204906 13.912948 6.296425 30 C 5.906872 5.416552 6.681883 13.776338 6.201211 31 C 4.902565 4.865376 5.356505 12.553120 5.429409 32 H 2.098306 2.151006 6.362215 9.626114 1.081066 33 H 3.229542 2.145963 6.159854 12.257936 3.146822 34 H 3.250970 5.040489 1.919399 8.150759 4.394037 35 H 5.092219 6.131472 3.316625 10.936886 6.147813 36 H 6.944520 8.963005 3.345285 7.701479 8.241099 37 H 6.912668 9.107571 4.065503 5.629621 8.111705 38 H 8.083576 10.306653 5.830595 3.487353 9.119140 39 H 6.614336 8.679239 4.894443 3.488307 7.477587 40 H 5.132583 7.229356 2.532400 5.639946 6.226944 41 H 4.190550 4.564291 4.939430 10.715973 4.592734 42 H 7.110818 6.237356 8.277522 14.915192 7.119334 43 H 6.700344 6.081500 7.437695 14.683020 6.966216 44 H 3.266163 3.955067 4.073609 10.944302 4.121105 45 H 2.527579 4.182786 2.756319 9.188842 3.751499 46 H 5.641517 6.970072 3.005523 9.657334 6.672237 47 H 6.642027 7.926295 3.474387 10.554412 7.748523 48 H 6.090413 6.952460 4.187081 11.338878 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391201 1.551710 0.000000 14 C 4.799088 2.544391 1.563218 0.000000 15 C 5.897944 3.918814 2.562575 1.535152 0.000000 16 C 5.462750 2.976870 2.526381 1.506942 2.481670 17 C 7.239322 4.809231 4.825229 3.916772 4.664982 18 C 6.686705 4.391032 4.274907 3.672837 4.350964 19 C 10.358861 8.947556 8.922158 8.919693 9.277982 20 C 7.392086 5.362216 5.284751 4.937133 5.489389 21 C 8.368764 6.395385 6.521782 6.142927 6.775355 22 C 9.241236 7.469239 7.585888 7.340146 7.892938 23 C 9.242752 7.657924 7.619931 7.538553 7.942958 24 C 8.368287 6.821649 6.596032 6.599905 6.886239 25 C 7.400592 5.630741 5.344969 5.240331 5.575363 26 C 3.313260 2.515617 1.525462 2.537334 2.997959 27 C 3.739362 3.584012 2.536382 3.621034 3.662623 28 C 4.396817 4.719114 3.806072 4.763638 4.651820 29 C 4.696341 5.076618 4.348426 5.118540 5.091742 30 C 4.358718 4.386317 3.844261 4.417078 4.634065 31 C 3.668603 3.103779 2.557276 3.122683 3.614824 32 H 3.131498 4.464128 5.221927 6.638108 7.639219 33 H 1.080374 2.860540 3.598397 4.874901 5.922665 34 H 4.402933 2.664275 1.930553 2.481557 3.076715 35 H 4.909631 2.738035 2.163823 1.091717 2.153292 36 H 8.162194 5.770373 5.884767 4.952557 5.661494 37 H 8.609158 6.547605 6.810462 6.305234 7.047590 38 H 10.072984 8.327156 8.544874 8.268946 8.870001 39 H 8.618409 7.278199 6.937993 7.076289 7.229333 40 H 6.860605 5.149809 4.633906 4.619337 4.804923 41 H 4.035610 3.830586 2.733480 3.865119 3.816592 42 H 5.526366 6.123575 5.431235 6.168405 6.054532 43 H 4.998991 5.062655 4.689746 5.088637 5.344814 44 H 2.720017 1.089653 2.184922 2.812925 4.225004 45 H 3.297559 1.089277 2.176728 2.737799 4.183524 46 H 6.080220 4.222732 2.784162 2.169376 1.091283 47 H 6.848245 4.710690 3.511989 2.171191 1.091842 48 H 5.884068 4.244451 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973047 4.402189 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933603 3.763201 2.452099 2.418956 25 C 4.161079 3.753894 2.487164 3.717337 1.398343 26 C 3.869691 6.254439 5.761813 10.288131 6.767200 27 C 4.877259 7.243172 6.561537 10.529915 7.377564 28 C 6.126794 8.530547 7.910204 11.865510 8.754876 29 C 6.576018 8.989352 8.553840 12.909684 9.549053 30 C 5.870179 8.219178 7.962878 12.722575 9.092994 31 C 4.531501 6.861743 6.611893 11.479010 7.764488 32 H 6.786220 7.985467 7.083635 8.881412 7.164825 33 H 5.739797 7.647139 7.230562 11.274385 8.085660 34 H 2.440165 4.189442 3.174840 7.094353 3.780334 35 H 2.120360 4.267169 4.332009 9.797895 5.703129 36 H 3.489467 1.079296 2.205161 6.597050 2.932791 37 H 4.820194 2.742028 2.723897 4.581599 2.158321 38 H 6.858757 5.066115 4.644114 2.672999 3.401445 39 H 6.184533 5.870664 4.631904 2.673274 3.401507 40 H 3.784654 4.022168 2.686876 4.590109 2.148096 41 H 4.899688 7.145390 6.290317 9.774556 6.919998 42 H 7.639168 10.054617 9.629360 13.927625 10.618843 43 H 6.510984 8.775599 8.659551 13.611213 9.864636 44 H 3.387417 5.160543 5.010297 9.858596 6.122777 45 H 2.569722 3.956281 3.547284 8.105657 4.479170 46 H 2.769323 4.791364 4.198142 8.597424 5.102169 47 H 2.685116 4.464720 4.392238 9.448155 5.588244 48 H 3.436938 5.698735 5.407196 10.257786 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070633 9.025594 7.925004 6.718404 27 C 8.702102 9.608970 9.365622 8.151582 7.069297 28 C 10.082203 10.990374 10.724508 9.489507 8.430288 29 C 10.838900 11.846024 11.706388 10.526761 9.387012 30 C 10.316520 11.422557 11.444977 10.360293 9.132852 31 C 8.963024 10.091844 10.173759 9.140344 7.882251 32 H 7.933071 8.371634 8.094708 7.336705 6.840934 33 H 9.088236 10.046453 10.107241 9.217180 8.168656 34 H 5.104754 5.995501 5.839040 4.726589 3.538840 35 H 6.797023 8.065425 8.393811 7.543033 6.170843 36 H 2.929254 4.246313 5.260325 5.271292 4.275234 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263448 9.056071 8.681113 7.414162 6.432776 42 H 11.915608 12.911990 12.743964 11.543905 10.425613 43 H 11.040868 12.198987 12.304971 11.266956 10.007024 44 H 7.076618 8.228816 8.539778 7.771854 6.543393 45 H 5.409850 6.502978 6.797824 6.086180 4.904923 46 H 6.455285 7.445021 7.325367 6.172356 4.940673 47 H 6.782689 7.941617 8.097432 7.135880 5.821794 48 H 7.837347 8.942443 8.944970 7.838058 6.554906 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625845 5.612886 6.429553 7.189314 7.200385 33 H 3.166032 3.689790 4.094450 4.083571 3.606099 34 H 3.200412 3.617337 4.999668 5.880582 5.636091 35 H 2.762727 4.037453 4.989202 5.046325 4.094283 36 H 7.308996 8.318833 9.600985 10.029788 9.215800 37 H 8.331412 9.142331 10.508208 11.150995 10.504455 38 H 10.045912 10.630005 12.013161 12.838781 12.368829 39 H 8.148947 8.191561 9.476937 10.606755 10.581673 40 H 5.904849 6.139092 7.478018 8.484422 8.322702 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740078 3.988209 4.920616 4.975760 4.040416 45 H 3.461013 4.488537 5.708028 6.129238 5.423518 46 H 3.319633 3.649043 4.727759 5.433463 5.217268 47 H 4.007834 4.724254 5.633810 5.956960 5.404923 48 H 2.671942 3.194769 3.927323 4.236440 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466202 0.000000 33 H 3.108859 4.161423 0.000000 34 H 4.434559 5.024639 4.982071 0.000000 35 H 2.827981 7.126643 4.779807 3.483582 0.000000 36 H 7.861029 8.796461 8.574235 5.230106 5.211526 37 H 9.129038 8.394173 9.261517 5.632522 6.806424 38 H 11.022685 9.124329 10.880883 7.017698 8.931492 39 H 9.437545 7.383212 9.494008 5.012702 8.081811 40 H 7.130680 6.480327 7.591251 2.756622 5.632996 41 H 3.363420 5.278930 4.253216 3.182833 4.521332 42 H 3.383811 7.967586 4.847915 6.933368 6.052491 43 H 2.132504 7.986127 4.103013 6.554082 4.562788 44 H 2.800199 5.158834 2.677572 3.644838 2.561068 45 H 4.099026 4.602613 3.783854 2.559404 3.028834 46 H 4.242158 7.415417 6.259502 2.653526 3.060121 47 H 4.428733 8.596351 6.840288 3.881587 2.514094 48 H 3.069368 7.887903 5.750503 3.754542 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282693 4.951729 4.298251 0.000000 40 H 4.744375 4.292328 4.950966 2.470189 0.000000 41 H 8.221339 8.814948 10.099468 7.351515 5.456609 42 H 11.091053 12.233249 13.909938 11.582885 9.502763 43 H 9.723368 11.144994 13.113390 11.541161 9.239244 44 H 6.056201 7.087167 9.032615 8.286759 6.107820 45 H 4.864745 5.513093 7.318777 6.656054 4.598828 46 H 5.798908 6.885447 8.468977 6.399637 4.061928 47 H 5.351676 6.963066 8.869715 7.555580 5.164563 48 H 6.691895 8.110859 9.929653 8.105709 5.719931 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478991 5.974874 4.514099 0.000000 45 H 4.571370 7.187002 6.069612 1.770111 0.000000 46 H 3.490853 6.387162 6.050617 4.763286 4.411686 47 H 4.893547 6.870049 5.983097 4.908916 4.829176 48 H 3.557997 5.131485 4.544759 4.417722 4.745065 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724520 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4499829877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000050 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3574. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3498 3349. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000727 0.000000277 2 9 0.000000075 0.000001193 0.000000616 3 9 -0.000000597 0.000000454 0.000000066 4 8 -0.000000344 0.000000308 -0.000000363 5 7 0.000000818 -0.000000633 0.000000237 6 7 0.000000716 -0.000000541 0.000000246 7 7 0.000000685 -0.000000469 0.000000455 8 7 0.000000048 -0.000000305 -0.000000133 9 7 -0.000000377 -0.000002236 -0.000001031 10 6 0.000001119 -0.000000860 0.000000240 11 6 0.000001077 0.000000337 0.000000499 12 6 0.000000557 0.000000644 0.000000494 13 6 0.000000386 -0.000000069 0.000000525 14 6 -0.000000384 0.000000424 0.000000000 15 6 -0.000000633 0.000000669 -0.000000185 16 6 -0.000000541 0.000001071 0.000000228 17 6 0.000000033 0.000000366 0.000000073 18 6 -0.000000209 0.000000003 -0.000000161 19 6 -0.000000575 -0.000001614 -0.000001176 20 6 -0.000000293 -0.000000501 -0.000000396 21 6 -0.000000081 -0.000000665 -0.000000180 22 6 -0.000000362 -0.000001036 -0.000000449 23 6 -0.000000210 -0.000001446 -0.000000691 24 6 -0.000000446 -0.000001176 -0.000000905 25 6 -0.000000322 -0.000000818 -0.000000608 26 6 0.000000222 0.000000548 0.000000253 27 6 -0.000000344 0.000000419 0.000000137 28 6 0.000000153 0.000000528 -0.000000194 29 6 -0.000000175 0.000000927 0.000000538 30 6 0.000000056 0.000001191 0.000000492 31 6 0.000000412 0.000000948 0.000000265 32 1 0.000001024 -0.000001223 0.000000176 33 1 0.000000975 0.000000099 0.000000759 34 1 -0.000000179 -0.000000171 -0.000000159 35 1 -0.000000012 0.000000786 0.000000460 36 1 -0.000000069 0.000000221 0.000000038 37 1 0.000000084 -0.000000521 -0.000000150 38 1 -0.000000078 -0.000001241 -0.000000533 39 1 -0.000000629 -0.000001366 -0.000000977 40 1 -0.000000522 -0.000000617 -0.000000567 41 1 -0.000000273 0.000000035 -0.000000069 42 1 -0.000000033 0.000001093 0.000000376 43 1 0.000000276 0.000001434 0.000000747 44 1 0.000000706 0.000000320 0.000000726 45 1 0.000000477 0.000000095 0.000000328 46 1 -0.000000783 0.000000576 -0.000000268 47 1 -0.000000725 0.000001088 -0.000000077 48 1 -0.000000669 0.000001004 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002236 RMS 0.000000643 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 0.000000097 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 19 41 DE= 3.64D-12 DEPred=-6.30D-11 R=-5.77D-02 Trust test=-5.77D-02 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00268 0.00281 0.00322 0.00434 0.00514 Eigenvalues --- 0.00844 0.01003 0.01268 0.01543 0.01650 Eigenvalues --- 0.01832 0.01950 0.02066 0.02125 0.02126 Eigenvalues --- 0.02177 0.02188 0.02218 0.02221 0.02233 Eigenvalues --- 0.02236 0.02239 0.02256 0.02264 0.02282 Eigenvalues --- 0.02290 0.02301 0.02313 0.02334 0.02465 Eigenvalues --- 0.02522 0.02573 0.02840 0.03372 0.04348 Eigenvalues --- 0.04785 0.04978 0.05178 0.05459 0.05537 Eigenvalues --- 0.05612 0.06008 0.06754 0.07088 0.07177 Eigenvalues --- 0.07472 0.08441 0.08555 0.09591 0.12824 Eigenvalues --- 0.15057 0.15584 0.15813 0.15967 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16021 0.16079 0.16235 0.17377 0.17446 Eigenvalues --- 0.18859 0.19456 0.21220 0.21999 0.22028 Eigenvalues --- 0.22477 0.23043 0.23268 0.23411 0.23684 Eigenvalues --- 0.24139 0.24585 0.24797 0.24860 0.25001 Eigenvalues --- 0.25019 0.25441 0.25796 0.26171 0.26525 Eigenvalues --- 0.28396 0.29385 0.29536 0.30355 0.31113 Eigenvalues --- 0.32943 0.33227 0.33981 0.34545 0.34671 Eigenvalues --- 0.34708 0.34929 0.34990 0.35321 0.35488 Eigenvalues --- 0.35536 0.35570 0.35591 0.35607 0.35679 Eigenvalues --- 0.35915 0.36055 0.36119 0.36296 0.37263 Eigenvalues --- 0.38970 0.40567 0.40670 0.42568 0.42770 Eigenvalues --- 0.43470 0.44763 0.45883 0.46112 0.46925 Eigenvalues --- 0.46990 0.47276 0.47418 0.47879 0.48167 Eigenvalues --- 0.48573 0.49166 0.49665 0.51443 0.52026 Eigenvalues --- 0.52649 0.53359 0.54144 0.55876 0.60078 Eigenvalues --- 0.65457 0.67045 1.30976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.07578714D-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: 0.67691 0.32309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55587 0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 -0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 -0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 -0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 -0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 0.00000 -0.00000 0.00000 -0.00000 1.92581 A35 1.93360 0.00000 -0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 0.00000 -0.00000 0.00000 0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 -0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 -0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 -0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 -0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 -0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 -0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 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0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 0.00000 -0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.227570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978129 7.926436 6.673796 2 9 0 -1.988854 10.819396 2.821665 3 9 0 2.368155 9.375480 -0.054386 4 8 0 1.084417 8.418278 4.470439 5 7 0 1.125777 11.197760 5.089107 6 7 0 2.143733 10.918697 5.934779 7 7 0 2.701436 12.623942 4.566411 8 7 0 -0.492434 7.381502 6.490008 9 7 0 3.769468 4.254656 11.989869 10 6 0 3.060356 11.797190 5.582705 11 6 0 1.479451 12.213717 4.284219 12 6 0 -0.101781 10.427968 5.116084 13 6 0 -0.055051 9.191348 4.179925 14 6 0 -1.351270 8.339413 4.374021 15 6 0 -1.369232 7.118139 3.444042 16 6 0 -1.478482 7.879644 5.803463 17 6 0 -2.193902 7.228571 8.034226 18 6 0 -0.874597 7.012630 7.765503 19 6 0 2.985454 4.722409 11.278438 20 6 0 0.120966 6.429658 8.682225 21 6 0 -0.114474 6.371221 10.060156 22 6 0 0.818240 5.809912 10.914098 23 6 0 2.013891 5.301705 10.397124 24 6 0 2.264373 5.361668 9.023626 25 6 0 1.322399 5.922154 8.177881 26 6 0 0.070072 9.649268 2.730205 27 6 0 1.179240 9.294623 1.966537 28 6 0 1.283835 9.733946 0.658681 29 6 0 0.321196 10.524499 0.058038 30 6 0 -0.790605 10.885537 0.808422 31 6 0 -0.892531 10.445718 2.114774 32 1 0 4.019147 11.848628 6.079473 33 1 0 0.823873 12.619177 3.527233 34 1 0 0.912124 7.972870 5.323131 35 1 0 -2.207683 8.975051 4.140853 36 1 0 -2.744173 7.002752 8.934830 37 1 0 -1.027545 6.781986 10.475305 38 1 0 0.628914 5.770725 11.980349 39 1 0 3.191604 4.967435 8.624411 40 1 0 1.511111 5.963257 7.112421 41 1 0 1.954124 8.677048 2.399304 42 1 0 0.441635 10.846927 -0.968927 43 1 0 -1.578959 11.502561 0.394462 44 1 0 -0.929817 11.080978 4.841717 45 1 0 -0.239760 10.104720 6.147102 46 1 0 -0.487250 6.499176 3.616931 47 1 0 -2.260344 6.514493 3.627480 48 1 0 -1.377479 7.428141 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647685 4.234244 4.799819 0.000000 5 N 5.482230 3.871095 5.596404 2.847803 0.000000 6 N 5.977729 5.174902 6.188860 3.085213 1.352505 7 N 7.665839 5.319713 5.658211 4.506836 2.188586 8 N 2.551354 5.245486 7.415391 2.764059 4.375495 9 N 9.341984 12.661361 13.162470 9.004836 10.139838 10 C 7.255103 5.837290 6.174190 4.069216 2.084599 11 C 6.630300 4.014017 5.260122 3.820483 1.343540 12 C 4.117949 2.996435 5.825984 2.421318 1.449209 13 C 4.045217 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875232 2.438870 3.849319 15 C 3.697729 3.804023 5.594878 2.960446 5.057135 16 C 1.734535 4.218263 7.165790 2.938627 4.278126 17 C 1.718370 6.332998 9.531382 4.986317 5.953861 18 C 2.540022 6.338342 8.789151 4.083017 5.355362 19 C 8.187359 11.551364 12.266420 7.976356 9.148573 20 C 3.984786 7.620191 9.489789 4.756258 6.054332 21 C 4.699644 8.700306 10.839418 6.072291 7.038823 22 C 6.072253 9.922811 11.637146 6.956663 7.940655 23 C 6.758154 10.190901 11.222977 6.760366 7.982935 24 C 6.291547 9.291989 9.926317 5.609516 7.129994 25 C 4.977345 7.977245 8.988287 4.475757 6.116470 26 C 5.273670 2.369966 3.620786 2.360646 3.012767 27 C 6.427592 3.618425 2.346101 2.654524 3.657217 28 C 7.590325 4.070281 1.346371 4.037356 4.668662 29 C 7.836053 3.613990 2.350091 4.948531 5.139289 30 C 6.924172 2.343784 3.605895 4.797233 4.700454 31 C 5.610810 1.356928 4.059894 3.683476 3.672301 32 H 8.043549 6.911491 6.816631 4.792591 3.126666 33 H 6.810132 3.412986 5.072906 4.313360 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240421 35 H 2.847628 2.278103 6.220826 3.355078 4.117229 36 H 2.453610 7.246245 10.609983 6.049182 6.882164 37 H 4.423349 8.706492 11.363600 6.572386 7.290198 38 H 6.768852 10.780691 12.682826 7.975950 8.785715 39 H 7.115208 9.734190 9.768852 5.796899 7.455399 40 H 4.919323 7.364946 7.983791 3.631703 5.625150 41 H 6.569766 4.507229 2.584536 2.261184 3.778253 42 H 8.867653 4.502956 2.590950 5.991511 6.106628 43 H 7.360461 2.554612 4.506179 5.763676 5.426619 44 H 4.183687 2.295778 6.144687 3.359310 2.073718 45 H 3.538502 3.824738 6.766939 2.721898 2.044206 46 H 4.193563 4.642367 5.468550 2.623273 5.181298 47 H 3.433488 4.388079 6.569961 3.939848 5.961137 48 H 4.592870 3.471894 4.882127 3.367061 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433056 0.000000 9 N 9.149676 11.238032 7.628201 0.000000 10 C 1.317537 1.358380 5.739670 9.921916 0.000000 11 C 2.200613 1.319532 5.666051 11.312289 2.087780 12 C 2.439961 3.603120 3.364703 10.017249 3.477301 13 C 3.301196 4.419309 2.967040 9.999655 4.296972 14 C 4.615595 5.900731 2.476407 10.045314 5.734072 15 C 5.743599 6.938582 3.180572 10.374821 6.788862 16 C 4.730066 6.442854 1.300684 8.885557 5.999746 17 C 6.069579 8.068464 2.302822 7.749391 7.381698 18 C 5.264905 7.383023 1.381667 6.857042 6.568141 19 C 8.225399 10.371413 6.488109 1.157412 9.082925 20 C 5.638396 7.871969 2.467404 5.383559 6.859842 21 C 6.542001 8.786757 3.729542 4.825830 7.718047 22 C 7.256048 9.501082 4.874458 3.505118 8.324562 23 C 7.174955 9.385365 5.086530 2.591370 8.152609 24 C 6.358939 8.532199 4.254285 3.505622 7.340945 25 C 5.538189 7.736822 2.876150 4.827002 6.653682 26 C 4.022539 4.375434 4.426657 11.337052 4.657481 27 C 4.394861 4.490077 5.188094 11.514240 4.783107 28 C 5.475424 5.062808 6.534025 12.829528 5.626634 29 C 6.165478 5.513496 7.204905 13.912948 6.296403 30 C 5.906858 5.416538 6.681885 13.776342 6.201193 31 C 4.902555 4.865366 5.356507 12.553127 5.429396 32 H 2.098305 2.151006 6.362241 9.626190 1.081066 33 H 3.229542 2.145963 6.159865 12.257975 3.146822 34 H 3.250980 5.040509 1.919402 8.150762 4.394053 35 H 5.092225 6.131472 3.316626 10.936888 6.147816 36 H 6.944534 8.963008 3.345285 7.701481 8.241112 37 H 6.912725 9.107622 4.065508 5.629621 8.111766 38 H 8.083639 10.306716 5.830598 3.487353 9.119213 39 H 6.614354 8.679271 4.894439 3.488307 7.477617 40 H 5.132586 7.229369 2.532393 5.639946 6.226955 41 H 4.190528 4.564297 4.939427 10.715968 4.592721 42 H 7.110797 6.237343 8.277521 14.915190 7.119311 43 H 6.700332 6.081483 7.437697 14.683026 6.966199 44 H 3.266165 3.955064 4.073609 10.944315 4.121105 45 H 2.527583 4.182785 2.756328 9.188857 3.751502 46 H 5.641512 6.970078 3.005511 9.657308 6.672236 47 H 6.642028 7.926299 3.474374 10.554385 7.748525 48 H 6.090409 6.952463 4.187073 11.338858 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897949 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976869 2.526380 1.506942 2.481671 17 C 7.239321 4.809227 4.825227 3.916771 4.664982 18 C 6.686717 4.391036 4.274908 3.672836 4.350956 19 C 10.358902 8.947572 8.922162 8.919691 9.277962 20 C 7.392109 5.362225 5.284753 4.937131 5.489376 21 C 8.368800 6.395405 6.521791 6.142929 6.775342 22 C 9.241278 7.469260 7.585897 7.340147 7.892922 23 C 9.242789 7.657938 7.619935 7.538551 7.942940 24 C 8.368313 6.821654 6.596030 6.599899 6.886220 25 C 7.400611 5.630742 5.344965 5.240325 5.575346 26 C 3.313263 2.515617 1.525463 2.537334 2.997961 27 C 3.739370 3.584011 2.536381 3.621034 3.662624 28 C 4.396823 4.719114 3.806072 4.763638 4.651822 29 C 4.696341 5.076619 4.348426 5.118540 5.091745 30 C 4.358713 4.386320 3.844262 4.417079 4.634068 31 C 3.668598 3.103782 2.557277 3.122685 3.614828 32 H 3.131499 4.464128 5.221925 6.638112 7.639217 33 H 1.080373 2.860539 3.598406 4.874903 5.922673 34 H 4.402951 2.664278 1.930553 2.481555 3.076707 35 H 4.909630 2.738040 2.163824 1.091717 2.153292 36 H 8.162189 5.770368 5.884764 4.952557 5.661495 37 H 8.609198 6.547631 6.810476 6.305239 7.047581 38 H 10.073033 8.327182 8.544886 8.268949 8.869985 39 H 8.618431 7.278198 6.937987 7.076281 7.229313 40 H 6.860611 5.149799 4.633894 4.619327 4.804907 41 H 4.035623 3.830583 2.733478 3.865118 3.816591 42 H 5.526365 6.123576 5.431235 6.168405 6.054535 43 H 4.998982 5.062660 4.689748 5.088638 5.344818 44 H 2.720014 1.089653 2.184922 2.812924 4.225006 45 H 3.297558 1.089277 2.176728 2.737805 4.183527 46 H 6.080227 4.222731 2.784161 2.169376 1.091283 47 H 6.848250 4.710692 3.511989 2.171191 1.091842 48 H 5.884075 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761813 10.288134 6.767202 27 C 4.877259 7.243170 6.561536 10.529913 7.377563 28 C 6.126794 8.530546 7.910202 11.865507 8.754874 29 C 6.576018 8.989351 8.553839 12.909683 9.549053 30 C 5.870179 8.219178 7.962879 12.722579 9.092997 31 C 4.531501 6.861743 6.611895 11.479015 7.764491 32 H 6.786231 7.985485 7.083664 8.881485 7.164870 33 H 5.739794 7.647130 7.230567 11.274421 8.085676 34 H 2.440165 4.189441 3.174841 7.094356 3.780337 35 H 2.120359 4.267170 4.332010 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022172 2.686876 4.590108 2.148096 41 H 4.899687 7.145387 6.290313 9.774551 6.919994 42 H 7.639167 10.054617 9.629359 13.927623 10.618842 43 H 6.510984 8.775599 8.659553 13.611219 9.864639 44 H 3.387407 5.160530 5.010293 9.858608 6.122779 45 H 2.569724 3.956279 3.547289 8.105671 4.479180 46 H 2.769324 4.791364 4.198133 8.597399 5.102152 47 H 2.685116 4.464720 4.392228 9.448128 5.588227 48 H 3.436938 5.698735 5.407189 10.257766 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031677 9.070641 9.025596 7.925000 6.718399 27 C 8.702106 9.608974 9.365620 8.151574 7.069288 28 C 10.082208 10.990377 10.724505 9.489498 8.430279 29 C 10.838907 11.846030 11.706387 10.526753 9.387004 30 C 10.316530 11.422567 11.444981 10.360289 9.132847 31 C 8.963035 10.091855 10.173765 9.140342 7.882247 32 H 7.933136 8.371708 8.094774 7.336752 6.840969 33 H 9.088263 10.046487 10.107272 9.217202 8.168670 34 H 5.104762 5.995508 5.839043 4.726586 3.538836 35 H 6.797030 8.065430 8.393813 7.543030 6.170840 36 H 2.929250 4.246311 5.260327 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263449 9.056071 8.681108 7.414151 6.432765 42 H 11.915614 12.911995 12.743963 11.543897 10.425604 43 H 11.040879 12.198998 12.304976 11.266954 10.007019 44 H 7.076631 8.228831 8.539787 7.771855 6.543389 45 H 5.409871 6.502999 6.797837 6.086182 4.904922 46 H 6.455268 7.445000 7.325344 6.172333 4.940652 47 H 6.782669 7.941594 8.097408 7.135857 5.821775 48 H 7.837336 8.942429 8.944953 7.838039 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625831 5.612865 6.429525 7.189286 7.200363 33 H 3.166044 3.689813 4.094474 4.083586 3.606104 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.308994 8.318831 9.600984 10.029787 9.215799 37 H 8.331425 9.142340 10.508218 11.151007 10.504470 38 H 10.045923 10.630012 12.013168 12.838792 12.368844 39 H 8.148938 8.191548 9.476923 10.606742 10.581664 40 H 5.904836 6.139077 7.478001 8.484407 8.322689 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319634 3.649043 4.727761 5.433464 5.217271 47 H 4.007837 4.724256 5.633813 5.956964 5.404928 48 H 2.671946 3.194771 3.927326 4.236444 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466187 0.000000 33 H 3.108860 4.161424 0.000000 34 H 4.434559 5.024653 4.982089 0.000000 35 H 2.827982 7.126647 4.779803 3.483582 0.000000 36 H 7.861028 8.796480 8.574222 5.230106 5.211526 37 H 9.129055 8.394242 9.261547 5.632532 6.806434 38 H 11.022701 9.124414 10.880923 7.017707 8.931500 39 H 9.437538 7.383249 9.494026 5.012696 8.081806 40 H 7.130668 6.480341 7.591255 2.756609 5.632988 41 H 3.363420 5.278909 4.253243 3.182828 4.521331 42 H 3.383811 7.967555 4.847931 6.933365 6.052491 43 H 2.132504 7.986107 4.103010 6.554082 4.562789 44 H 2.800208 5.158834 2.677565 3.644838 2.561070 45 H 4.099031 4.602616 3.783850 2.559404 3.028846 46 H 4.242160 7.415413 6.259513 2.653514 3.060121 47 H 4.428738 8.596352 6.840293 3.881578 2.514094 48 H 3.069373 7.887898 5.750514 3.754534 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317026 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470188 0.000000 41 H 8.221335 8.814953 10.099471 7.351500 5.456592 42 H 11.091052 12.233261 13.909948 11.582871 9.502747 43 H 9.723368 11.145012 13.113407 11.541153 9.239232 44 H 6.056186 7.087186 9.032636 8.286755 6.107807 45 H 4.864742 5.513122 7.318803 6.656051 4.598816 46 H 5.798908 6.885433 8.468956 6.399613 4.061909 47 H 5.351677 6.963049 8.869691 7.555557 5.164547 48 H 6.691895 8.110853 9.929639 8.105688 5.719914 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514111 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490852 6.387164 6.050620 4.763285 4.411684 47 H 4.893547 6.870053 5.983102 4.908916 4.829180 48 H 3.557998 5.131489 4.544765 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494541933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000034 0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000025 0.000000701 0.000000268 2 9 0.000000429 0.000001090 0.000000674 3 9 -0.000000355 0.000000393 -0.000000104 4 8 -0.000000115 -0.000000083 -0.000000069 5 7 0.000000658 -0.000000249 0.000000476 6 7 0.000000742 -0.000000557 0.000000094 7 7 0.000001215 -0.000000536 0.000000530 8 7 -0.000000208 0.000000099 -0.000000038 9 7 -0.000000500 -0.000002098 -0.000001170 10 6 0.000000919 -0.000000750 0.000000274 11 6 0.000000931 -0.000000130 0.000000558 12 6 0.000000471 0.000000128 0.000000401 13 6 0.000000095 0.000000427 0.000000121 14 6 -0.000000175 0.000000664 0.000000213 15 6 -0.000000616 0.000000893 -0.000000026 16 6 -0.000000221 0.000000393 0.000000038 17 6 -0.000000117 0.000000262 0.000000058 18 6 -0.000000150 -0.000000075 -0.000000181 19 6 -0.000000355 -0.000001824 -0.000000894 20 6 -0.000000231 -0.000000498 -0.000000300 21 6 -0.000000105 -0.000000681 -0.000000362 22 6 -0.000000138 -0.000001087 -0.000000534 23 6 -0.000000389 -0.000001330 -0.000000792 24 6 -0.000000506 -0.000001175 -0.000000794 25 6 -0.000000405 -0.000000767 -0.000000574 26 6 -0.000000058 0.000000587 0.000000199 27 6 -0.000000150 0.000000374 -0.000000001 28 6 -0.000000216 0.000000552 0.000000177 29 6 -0.000000053 0.000000980 0.000000316 30 6 0.000000169 0.000001133 0.000000554 31 6 0.000000101 0.000000931 0.000000545 32 1 0.000000988 -0.000001137 0.000000147 33 1 0.000000894 0.000000220 0.000000596 34 1 -0.000000181 -0.000000143 -0.000000150 35 1 -0.000000026 0.000000975 0.000000335 36 1 -0.000000031 0.000000261 0.000000082 37 1 0.000000080 -0.000000500 -0.000000149 38 1 -0.000000038 -0.000001225 -0.000000503 39 1 -0.000000651 -0.000001378 -0.000000951 40 1 -0.000000551 -0.000000641 -0.000000582 41 1 -0.000000314 0.000000089 -0.000000174 42 1 -0.000000070 0.000001109 0.000000396 43 1 0.000000274 0.000001444 0.000000742 44 1 0.000000641 0.000000477 0.000000555 45 1 0.000000518 0.000000056 0.000000343 46 1 -0.000000782 0.000000544 -0.000000268 47 1 -0.000000784 0.000001053 -0.000000064 48 1 -0.000000657 0.000001030 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000028 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 19 42 DE= -3.59D-11 DEPred=-2.23D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00212 0.00276 0.00302 0.00441 0.00515 Eigenvalues --- 0.00848 0.01003 0.01286 0.01540 0.01648 Eigenvalues --- 0.01832 0.01948 0.02069 0.02123 0.02126 Eigenvalues --- 0.02177 0.02188 0.02219 0.02219 0.02232 Eigenvalues --- 0.02237 0.02242 0.02257 0.02264 0.02283 Eigenvalues --- 0.02292 0.02302 0.02312 0.02336 0.02469 Eigenvalues --- 0.02522 0.02565 0.02839 0.03373 0.04380 Eigenvalues --- 0.04798 0.04965 0.05170 0.05449 0.05532 Eigenvalues --- 0.05611 0.06001 0.06742 0.07094 0.07254 Eigenvalues --- 0.07449 0.08495 0.08563 0.09578 0.12782 Eigenvalues --- 0.14970 0.15637 0.15807 0.15967 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16024 0.16082 0.16234 0.17372 0.17401 Eigenvalues --- 0.18762 0.19433 0.21283 0.22027 0.22140 Eigenvalues --- 0.22601 0.23043 0.23282 0.23501 0.23677 Eigenvalues --- 0.24143 0.24578 0.24851 0.24899 0.25000 Eigenvalues --- 0.25028 0.25424 0.25806 0.26215 0.26809 Eigenvalues --- 0.28393 0.29318 0.29541 0.30308 0.31096 Eigenvalues --- 0.32944 0.33217 0.34042 0.34541 0.34662 Eigenvalues --- 0.34711 0.34940 0.34997 0.35324 0.35488 Eigenvalues --- 0.35536 0.35570 0.35596 0.35606 0.35681 Eigenvalues --- 0.35926 0.36027 0.36110 0.36315 0.37237 Eigenvalues --- 0.39094 0.40613 0.40752 0.42585 0.42774 Eigenvalues --- 0.43466 0.44755 0.45859 0.46111 0.46915 Eigenvalues --- 0.47111 0.47268 0.47444 0.47839 0.48161 Eigenvalues --- 0.48577 0.49344 0.49747 0.51495 0.52138 Eigenvalues --- 0.52663 0.53402 0.54109 0.55858 0.60082 Eigenvalues --- 0.65494 0.67112 1.30935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.30578055D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12442001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 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 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.848824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.926418 6.673787 2 9 0 -1.988854 10.819400 2.821670 3 9 0 2.368150 9.375487 -0.054391 4 8 0 1.084415 8.418272 4.470435 5 7 0 1.125779 11.197750 5.089114 6 7 0 2.143729 10.918683 5.934792 7 7 0 2.701447 12.623924 4.566426 8 7 0 -0.492436 7.381500 6.490003 9 7 0 3.769477 4.254686 11.989875 10 6 0 3.060358 11.797172 5.582724 11 6 0 1.479462 12.213704 4.284227 12 6 0 -0.101782 10.427962 5.116085 13 6 0 -0.055053 9.191345 4.179923 14 6 0 -1.351273 8.339411 4.374017 15 6 0 -1.369237 7.118140 3.444034 16 6 0 -1.478485 7.879636 5.803457 17 6 0 -2.193906 7.228556 8.034218 18 6 0 -0.874598 7.012624 7.765498 19 6 0 2.985461 4.722432 11.278442 20 6 0 0.120967 6.429659 8.682221 21 6 0 -0.114468 6.371237 10.060154 22 6 0 0.818248 5.809935 10.914099 23 6 0 2.013896 5.301721 10.397126 24 6 0 2.264372 5.361668 9.023626 25 6 0 1.322397 5.922147 8.177878 26 6 0 0.070070 9.649268 2.730204 27 6 0 1.179237 9.294624 1.966534 28 6 0 1.283831 9.733952 0.658680 29 6 0 0.321193 10.524509 0.058040 30 6 0 -0.790606 10.885546 0.808426 31 6 0 -0.892532 10.445722 2.114777 32 1 0 4.019146 11.848607 6.079497 33 1 0 0.823891 12.619166 3.527236 34 1 0 0.912122 7.972865 5.323127 35 1 0 -2.207685 8.975050 4.140851 36 1 0 -2.744176 7.002734 8.934821 37 1 0 -1.027537 6.782008 10.475302 38 1 0 0.628926 5.770760 11.980351 39 1 0 3.191601 4.967428 8.624412 40 1 0 1.511104 5.963238 7.112417 41 1 0 1.954119 8.677046 2.399297 42 1 0 0.441632 10.846941 -0.968923 43 1 0 -1.578959 11.502574 0.394469 44 1 0 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6.332998 9.531382 4.986317 5.953859 18 C 2.540022 6.338339 8.789152 4.083016 5.355354 19 C 8.187359 11.551356 12.266421 7.976352 9.148548 20 C 3.984786 7.620186 9.489790 4.756255 6.054317 21 C 4.699644 8.700295 10.839416 6.072285 7.038798 22 C 6.072253 9.922800 11.637144 6.956657 7.940627 23 C 6.758154 10.190894 11.222979 6.760362 7.982912 24 C 6.291547 9.291987 9.926323 5.609517 7.129981 25 C 4.977344 7.977245 8.988293 4.475759 6.116462 26 C 5.273671 2.369966 3.620786 2.360646 3.012769 27 C 6.427593 3.618424 2.346101 2.654525 3.657220 28 C 7.590325 4.070281 1.346371 4.037357 4.668665 29 C 7.836054 3.613990 2.350091 4.948532 5.139292 30 C 6.924173 2.343784 3.605895 4.797233 4.700457 31 C 5.610811 1.356928 4.059894 3.683476 3.672303 32 H 8.043548 6.911494 6.816647 4.792590 3.126666 33 H 6.810144 3.412992 5.072893 4.313351 2.133313 34 H 4.118317 4.772390 5.745003 0.977321 3.240415 35 H 2.847628 2.278102 6.220825 3.355078 4.117230 36 H 2.453610 7.246245 10.609984 6.049182 6.882163 37 H 4.423349 8.706477 11.363593 6.572377 7.290169 38 H 6.768853 10.780676 12.682821 7.975941 8.785682 39 H 7.115208 9.734192 9.768861 5.796903 7.455391 40 H 4.919322 7.364952 7.983802 3.631712 5.625152 41 H 6.569766 4.507229 2.584536 2.261185 3.778255 42 H 8.867653 4.502956 2.590950 5.991512 6.106631 43 H 7.360462 2.554612 4.506179 5.763676 5.426621 44 H 4.183698 2.295773 6.144683 3.359310 2.073719 45 H 3.538506 3.824733 6.766941 2.721900 2.044206 46 H 4.193559 4.642367 5.468550 2.623275 5.181298 47 H 3.433482 4.388078 6.569960 3.939849 5.961137 48 H 4.592867 3.471894 4.882125 3.367062 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446267 6.433044 0.000000 9 N 9.149642 11.237990 7.628201 0.000000 10 C 1.317537 1.358380 5.739657 9.921872 0.000000 11 C 2.200613 1.319532 5.666042 11.312257 2.087780 12 C 2.439961 3.603120 3.364698 10.017234 3.477301 13 C 3.301197 4.419308 2.967038 9.999649 4.296972 14 C 4.615594 5.900731 2.476407 10.045315 5.734071 15 C 5.743599 6.938580 3.180577 10.374832 6.788862 16 C 4.730062 6.442852 1.300684 8.885557 5.999742 17 C 6.069572 8.068461 2.302822 7.749391 7.381691 18 C 5.264891 7.383011 1.381667 6.857042 6.568127 19 C 8.225366 10.371374 6.488109 1.157412 9.082883 20 C 5.638375 7.871948 2.467404 5.383559 6.859818 21 C 6.541967 8.786725 3.729540 4.825830 7.718011 22 C 7.256011 9.501044 4.874456 3.505118 8.324520 23 C 7.174925 9.385331 5.086530 2.591370 8.152573 24 C 6.358920 8.532176 4.254287 3.505622 7.340921 25 C 5.538176 7.736807 2.876152 4.827002 6.653665 26 C 4.022544 4.375436 4.426656 11.337047 4.657487 27 C 4.394871 4.490079 5.188093 11.514239 4.783115 28 C 5.475434 5.062812 6.534025 12.829527 5.626645 29 C 6.165487 5.513502 7.204905 13.912945 6.296414 30 C 5.906864 5.416545 6.681883 13.776337 6.201202 31 C 4.902560 4.865372 5.356505 12.553120 5.429403 32 H 2.098305 2.151006 6.362227 9.626139 1.081065 33 H 3.229542 2.145963 6.159858 12.257947 3.146822 34 H 3.250974 5.040499 1.919400 8.150758 4.394045 35 H 5.092223 6.131474 3.316625 10.936886 6.147816 36 H 6.944526 8.963005 3.345285 7.701480 8.241105 37 H 6.912687 9.107586 4.065505 5.629621 8.111725 38 H 8.083596 10.306672 5.830596 3.487353 9.119163 39 H 6.614342 8.679253 4.894442 3.488307 7.477599 40 H 5.132587 7.229365 2.532398 5.639946 6.226952 41 H 4.190538 4.564296 4.939428 10.715968 4.592728 42 H 7.110806 6.237350 8.277521 14.915188 7.119322 43 H 6.700337 6.081491 7.437696 14.683020 6.966207 44 H 3.266164 3.955065 4.073607 10.944302 4.121105 45 H 2.527582 4.182786 2.756322 9.188843 3.751501 46 H 5.641513 6.970076 3.005517 9.657322 6.672235 47 H 6.642027 7.926298 3.474380 10.554401 7.748525 48 H 6.090410 6.952463 4.187077 11.338868 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391205 1.551710 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897947 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976869 2.526381 1.506942 2.481671 17 C 7.239321 4.809228 4.825227 3.916772 4.664983 18 C 6.686709 4.391032 4.274906 3.672836 4.350960 19 C 10.358873 8.947558 8.922157 8.919691 9.277972 20 C 7.392093 5.362217 5.284750 4.937132 5.489383 21 C 8.368774 6.395389 6.521784 6.142927 6.775349 22 C 9.241248 7.469243 7.585889 7.340145 7.892931 23 C 9.242763 7.657926 7.619930 7.538552 7.942950 24 C 8.368297 6.821649 6.596030 6.599902 6.886229 25 C 7.400600 5.630740 5.344967 5.240328 5.575354 26 C 3.313262 2.515617 1.525463 2.537334 2.997961 27 C 3.739367 3.584012 2.536381 3.621034 3.662623 28 C 4.396821 4.719114 3.806072 4.763638 4.651821 29 C 4.696341 5.076618 4.348426 5.118540 5.091744 30 C 4.358716 4.386318 3.844262 4.417079 4.634068 31 C 3.668601 3.103781 2.557277 3.122684 3.614827 32 H 3.131498 4.464128 5.221926 6.638111 7.639218 33 H 1.080374 2.860539 3.598402 4.874903 5.922670 34 H 4.402943 2.664276 1.930553 2.481556 3.076710 35 H 4.909632 2.738040 2.163824 1.091717 2.153292 36 H 8.162191 5.770370 5.884765 4.952557 5.661495 37 H 8.609169 6.547611 6.810465 6.305235 7.047587 38 H 10.072997 8.327161 8.544876 8.268946 8.869994 39 H 8.618418 7.278197 6.937990 7.076286 7.229323 40 H 6.860611 5.149806 4.633901 4.619333 4.804914 41 H 4.035618 3.830584 2.733478 3.865117 3.816590 42 H 5.526366 6.123575 5.431235 6.168405 6.054535 43 H 4.998986 5.062657 4.689747 5.088638 5.344819 44 H 2.720015 1.089653 2.184922 2.812926 4.225007 45 H 3.297558 1.089277 2.176729 2.737803 4.183526 46 H 6.080224 4.222731 2.784161 2.169376 1.091283 47 H 6.848249 4.710692 3.511989 2.171191 1.091842 48 H 5.884073 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161079 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761812 10.288130 6.767200 27 C 4.877259 7.243171 6.561535 10.529911 7.377562 28 C 6.126794 8.530546 7.910202 11.865506 8.754874 29 C 6.576018 8.989352 8.553839 12.909681 9.549052 30 C 5.870179 8.219178 7.962878 12.722574 9.092994 31 C 4.531501 6.861743 6.611893 11.479009 7.764488 32 H 6.786226 7.985475 7.083647 8.881436 7.164843 33 H 5.739796 7.647133 7.230563 11.274395 8.085664 34 H 2.440166 4.189441 3.174840 7.094352 3.780334 35 H 2.120360 4.267170 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742027 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.672999 3.401445 39 H 6.184532 5.870665 4.631904 2.673274 3.401507 40 H 3.784653 4.022169 2.686876 4.590108 2.148096 41 H 4.899687 7.145388 6.290314 9.774551 6.919995 42 H 7.639167 10.054617 9.629359 13.927622 10.618842 43 H 6.510984 8.775599 8.659551 13.611213 9.864636 44 H 3.387412 5.160536 5.010293 9.858596 6.122775 45 H 2.569723 3.956279 3.547285 8.105658 4.479171 46 H 2.769324 4.791364 4.198138 8.597412 5.102160 47 H 2.685116 4.464721 4.392234 9.448143 5.588236 48 H 3.436938 5.698736 5.407192 10.257776 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031670 9.070633 9.025593 7.925001 6.718401 27 C 8.702101 9.608969 9.365619 8.151577 7.069293 28 C 10.082203 10.990373 10.724504 9.489502 8.430284 29 C 10.838901 11.846024 11.706385 10.526757 9.387008 30 C 10.316522 11.422559 11.444977 10.360291 9.132849 31 C 8.963026 10.091846 10.173759 9.140342 7.882249 32 H 7.933094 8.371659 8.094731 7.336723 6.840949 33 H 9.088243 10.046461 10.107249 9.217188 8.168662 34 H 5.104756 5.995502 5.839039 4.726587 3.538838 35 H 6.797026 8.065427 8.393811 7.543031 6.170842 36 H 2.929254 4.246313 5.260326 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263446 9.056068 8.681109 7.414156 6.432771 42 H 11.915609 12.911990 12.743961 11.543900 10.425609 43 H 11.040870 12.198989 12.304971 11.266954 10.007022 44 H 7.076619 8.228817 8.539777 7.771852 6.543390 45 H 5.409854 6.502981 6.797825 6.086178 4.904921 46 H 6.455277 7.445012 7.325356 6.172344 4.940662 47 H 6.782681 7.941608 8.097422 7.135869 5.821784 48 H 7.837342 8.942437 8.944962 7.838048 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625838 5.612876 6.429539 7.189300 7.200374 33 H 3.166038 3.689802 4.094462 4.083579 3.606101 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308994 8.318832 9.600985 10.029787 9.215799 37 H 8.331415 9.142332 10.508210 11.150997 10.504458 38 H 10.045913 10.630004 12.013160 12.838782 12.368832 39 H 8.148943 8.191555 9.476931 10.606749 10.581669 40 H 5.904845 6.139087 7.478012 8.484416 8.322697 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988211 4.920620 4.975765 4.040421 45 H 3.461014 4.488536 5.708027 6.129239 5.423521 46 H 3.319634 3.649043 4.727761 5.433465 5.217271 47 H 4.007836 4.724255 5.633811 5.956963 5.404927 48 H 2.671945 3.194769 3.927324 4.236443 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466194 0.000000 33 H 3.108860 4.161423 0.000000 34 H 4.434559 5.024646 4.982080 0.000000 35 H 2.827981 7.126647 4.779807 3.483583 0.000000 36 H 7.861028 8.796470 8.574228 5.230106 5.211526 37 H 9.129042 8.394197 9.261523 5.632524 6.806428 38 H 11.022689 9.124357 10.880892 7.017699 8.931495 39 H 9.437542 7.383227 9.494015 5.012699 8.081809 40 H 7.130676 6.480336 7.591255 2.756617 5.632993 41 H 3.363420 5.278920 4.253231 3.182830 4.521331 42 H 3.383811 7.967569 4.847923 6.933366 6.052491 43 H 2.132504 7.986116 4.103011 6.554082 4.562789 44 H 2.800203 5.158834 2.677568 3.644838 2.561072 45 H 4.099028 4.602615 3.783852 2.559404 3.028842 46 H 4.242161 7.415414 6.259508 2.653519 3.060121 47 H 4.428737 8.596351 6.840292 3.881582 2.514094 48 H 3.069373 7.887900 5.750510 3.754537 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317035 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814947 10.099466 7.351508 5.456603 42 H 11.091053 12.233251 13.909939 11.582878 9.502757 43 H 9.723368 11.144999 13.113394 11.541157 9.239240 44 H 6.056193 7.087169 9.032617 8.286755 6.107815 45 H 4.864743 5.513100 7.318782 6.656051 4.598824 46 H 5.798908 6.885441 8.468968 6.399624 4.061917 47 H 5.351677 6.963060 8.869706 7.555568 5.164553 48 H 6.691896 8.110856 9.929647 8.105698 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974878 4.514104 0.000000 45 H 4.571367 7.187003 6.069615 1.770110 0.000000 46 H 3.490851 6.387165 6.050621 4.763286 4.411685 47 H 4.893545 6.870052 5.983102 4.908918 4.829179 48 H 3.557995 5.131488 4.544766 4.417726 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4498620945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000022 -0.000002 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2251 199. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000023 0.000000759 0.000000299 2 9 0.000000281 0.000001139 0.000000647 3 9 -0.000000403 0.000000405 -0.000000061 4 8 -0.000000176 0.000000002 -0.000000184 5 7 0.000000781 -0.000000143 0.000000288 6 7 0.000000798 -0.000000652 0.000000284 7 7 0.000000917 -0.000000524 0.000000427 8 7 -0.000000194 -0.000000057 -0.000000118 9 7 -0.000000552 -0.000002135 -0.000001211 10 6 0.000000942 -0.000000841 0.000000267 11 6 0.000000896 0.000000020 0.000000513 12 6 0.000000508 0.000000204 0.000000394 13 6 0.000000116 0.000000289 0.000000224 14 6 -0.000000215 0.000000562 0.000000126 15 6 -0.000000609 0.000000834 -0.000000072 16 6 -0.000000163 0.000000585 0.000000115 17 6 -0.000000052 0.000000312 0.000000068 18 6 -0.000000163 -0.000000066 -0.000000120 19 6 -0.000000206 -0.000001856 -0.000000790 20 6 -0.000000229 -0.000000508 -0.000000347 21 6 -0.000000088 -0.000000664 -0.000000365 22 6 -0.000000302 -0.000001106 -0.000000505 23 6 -0.000000423 -0.000001332 -0.000000797 24 6 -0.000000458 -0.000001124 -0.000000912 25 6 -0.000000455 -0.000000732 -0.000000565 26 6 0.000000043 0.000000569 0.000000260 27 6 -0.000000170 0.000000398 0.000000041 28 6 -0.000000177 0.000000583 0.000000086 29 6 -0.000000073 0.000000949 0.000000383 30 6 0.000000140 0.000001130 0.000000506 31 6 0.000000229 0.000000932 0.000000447 32 1 0.000001027 -0.000001169 0.000000175 33 1 0.000000961 0.000000183 0.000000720 34 1 -0.000000182 -0.000000142 -0.000000152 35 1 -0.000000024 0.000000931 0.000000382 36 1 -0.000000040 0.000000254 0.000000080 37 1 0.000000056 -0.000000535 -0.000000153 38 1 -0.000000060 -0.000001289 -0.000000512 39 1 -0.000000617 -0.000001351 -0.000000942 40 1 -0.000000511 -0.000000580 -0.000000576 41 1 -0.000000291 0.000000086 -0.000000136 42 1 -0.000000069 0.000001093 0.000000399 43 1 0.000000264 0.000001421 0.000000738 44 1 0.000000671 0.000000455 0.000000606 45 1 0.000000518 0.000000063 0.000000364 46 1 -0.000000787 0.000000567 -0.000000265 47 1 -0.000000774 0.000001061 -0.000000059 48 1 -0.000000659 0.000001019 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000062 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 19 43 DE= 1.82D-11 DEPred=-2.85D-12 R=-6.39D+00 Trust test=-6.39D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00240 0.00285 0.00302 0.00437 0.00692 Eigenvalues --- 0.00851 0.01003 0.01279 0.01555 0.01660 Eigenvalues --- 0.01833 0.01954 0.02061 0.02126 0.02128 Eigenvalues --- 0.02177 0.02190 0.02219 0.02224 0.02233 Eigenvalues --- 0.02238 0.02239 0.02258 0.02264 0.02283 Eigenvalues --- 0.02293 0.02302 0.02326 0.02337 0.02463 Eigenvalues --- 0.02523 0.02667 0.02839 0.03394 0.04346 Eigenvalues --- 0.04799 0.04980 0.05173 0.05443 0.05537 Eigenvalues --- 0.05613 0.05998 0.06756 0.07082 0.07260 Eigenvalues --- 0.07664 0.08395 0.08554 0.09602 0.12813 Eigenvalues --- 0.15099 0.15554 0.15821 0.15967 0.15983 Eigenvalues --- 0.16000 0.16000 0.16004 0.16004 0.16012 Eigenvalues --- 0.16019 0.16083 0.16242 0.17407 0.17479 Eigenvalues --- 0.18753 0.19411 0.21361 0.22010 0.22035 Eigenvalues --- 0.22643 0.23047 0.23232 0.23414 0.23687 Eigenvalues --- 0.24144 0.24584 0.24858 0.24886 0.25001 Eigenvalues --- 0.25056 0.25442 0.25800 0.26259 0.26489 Eigenvalues --- 0.28408 0.29349 0.29542 0.30371 0.31128 Eigenvalues --- 0.32966 0.33081 0.34020 0.34550 0.34677 Eigenvalues --- 0.34707 0.34909 0.34969 0.35241 0.35490 Eigenvalues --- 0.35533 0.35571 0.35591 0.35608 0.35682 Eigenvalues --- 0.35939 0.35978 0.36102 0.36326 0.37290 Eigenvalues --- 0.38939 0.40486 0.40658 0.42637 0.42773 Eigenvalues --- 0.43471 0.44799 0.45837 0.46111 0.46911 Eigenvalues --- 0.47073 0.47234 0.47418 0.47913 0.48179 Eigenvalues --- 0.48587 0.49152 0.49649 0.51479 0.52091 Eigenvalues --- 0.52653 0.53420 0.54152 0.55850 0.60088 Eigenvalues --- 0.65479 0.67040 1.30868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.18333304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39516031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 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0.01496 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01156 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000028 0.000004 NO Predicted change in Energy=-2.559402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926441 6.673799 2 9 0 -1.988849 10.819396 2.821667 3 9 0 2.368153 9.375474 -0.054390 4 8 0 1.084421 8.418275 4.470438 5 7 0 1.125782 11.197766 5.089098 6 7 0 2.143752 10.918697 5.934751 7 7 0 2.701425 12.623963 4.566396 8 7 0 -0.492431 7.381507 6.490013 9 7 0 3.769455 4.254636 11.989875 10 6 0 3.060366 11.797200 5.582674 11 6 0 1.479438 12.213735 4.284217 12 6 0 -0.101773 10.427969 5.116084 13 6 0 -0.055046 9.191349 4.179926 14 6 0 -1.351267 8.339417 4.374025 15 6 0 -1.369233 7.118142 3.444048 16 6 0 -1.478477 7.879649 5.803468 17 6 0 -2.193901 7.228574 8.034229 18 6 0 -0.874596 7.012632 7.765508 19 6 0 2.985445 4.722394 11.278444 20 6 0 0.120966 6.429658 8.682230 21 6 0 -0.114487 6.371197 10.060158 22 6 0 0.818224 5.809883 10.914100 23 6 0 2.013885 5.301696 10.397130 24 6 0 2.264379 5.361683 9.023635 25 6 0 1.322408 5.922173 8.177890 26 6 0 0.070075 9.649266 2.730205 27 6 0 1.179242 9.294621 1.966536 28 6 0 1.283834 9.733941 0.658679 29 6 0 0.321193 10.524493 0.058036 30 6 0 -0.790605 10.885532 0.808422 31 6 0 -0.892529 10.445715 2.114774 32 1 0 4.019163 11.848636 6.079427 33 1 0 0.823846 12.619202 3.527247 34 1 0 0.912128 7.972870 5.323132 35 1 0 -2.207678 8.975056 4.140857 36 1 0 -2.744173 7.002756 8.934832 37 1 0 -1.027567 6.781945 10.475305 38 1 0 0.628888 5.770677 11.980349 39 1 0 3.191618 4.967465 8.624423 40 1 0 1.511130 5.963293 7.112432 41 1 0 1.954127 8.677046 2.399302 42 1 0 0.441631 10.846918 -0.968930 43 1 0 -1.578960 11.502555 0.394462 44 1 0 -0.929812 11.080977 4.841719 45 1 0 -0.239746 10.104722 6.147103 46 1 0 -0.487252 6.499176 3.616936 47 1 0 -2.260346 6.514498 3.627487 48 1 0 -1.377480 7.428143 2.397813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918005 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482235 3.871090 5.596401 2.847810 0.000000 6 N 5.977744 5.174896 6.188837 3.085208 1.352506 7 N 7.665844 5.319701 5.658217 4.506853 2.188586 8 N 2.551354 5.245485 7.415394 2.764061 4.375501 9 N 9.341984 12.661365 13.162482 9.004844 10.139861 10 C 7.255116 5.837279 6.174173 4.069221 2.084599 11 C 6.630299 4.014007 5.260138 3.820502 1.343540 12 C 4.117951 2.996435 5.825984 2.421319 1.449209 13 C 4.045218 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994432 5.875233 2.438870 3.849319 15 C 3.697726 3.804020 5.594879 2.960445 5.057136 16 C 1.734535 4.218261 7.165791 2.938627 4.278129 17 C 1.718370 6.332997 9.531384 4.986320 5.953871 18 C 2.540022 6.338341 8.789155 4.083021 5.355373 19 C 8.187359 11.551369 12.266431 7.976363 9.148595 20 C 3.984786 7.620191 9.489795 4.756262 6.054346 21 C 4.699643 8.700314 10.839431 6.072304 7.038854 22 C 6.072252 9.922820 11.637160 6.956676 7.940687 23 C 6.758154 10.190904 11.222987 6.760373 7.982955 24 C 6.291548 9.291985 9.926320 5.609515 7.129996 25 C 4.977346 7.977239 8.988287 4.475752 6.116468 26 C 5.273670 2.369966 3.620786 2.360646 3.012764 27 C 6.427593 3.618425 2.346101 2.654525 3.657214 28 C 7.590325 4.070281 1.346371 4.037357 4.668659 29 C 7.836052 3.613990 2.350091 4.948532 5.139285 30 C 6.924169 2.343784 3.605895 4.797233 4.700449 31 C 5.610808 1.356928 4.059894 3.683476 3.672296 32 H 8.043566 6.911480 6.816604 4.792592 3.126666 33 H 6.810124 3.412975 5.072946 4.313386 2.133313 34 H 4.118317 4.772390 5.745002 0.977321 3.240428 35 H 2.847627 2.278100 6.220825 3.355077 4.117227 36 H 2.453610 7.246244 10.609986 6.049185 6.882175 37 H 4.423347 8.706506 11.363617 6.572403 7.290240 38 H 6.768850 10.780703 12.682845 7.975966 8.785757 39 H 7.115209 9.734182 9.768850 5.796892 7.455390 40 H 4.919325 7.364934 7.983784 3.631686 5.625129 41 H 6.569768 4.507229 2.584536 2.261185 3.778252 42 H 8.867651 4.502956 2.590950 5.991512 6.106624 43 H 7.360457 2.554612 4.506179 5.763677 5.426614 44 H 4.183683 2.295778 6.144689 3.359310 2.073717 45 H 3.538509 3.824741 6.766938 2.721897 2.044207 46 H 4.193561 4.642365 5.468552 2.623273 5.181301 47 H 3.433483 4.388075 6.569963 3.939847 5.961138 48 H 4.592867 3.471891 4.882128 3.367060 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433068 0.000000 9 N 9.149707 11.238076 7.628202 0.000000 10 C 1.317537 1.358380 5.739684 9.921960 0.000000 11 C 2.200613 1.319532 5.666060 11.312320 2.087780 12 C 2.439962 3.603119 3.364703 10.017257 3.477301 13 C 3.301190 4.419314 2.967042 9.999662 4.296970 14 C 4.615594 5.900733 2.476408 10.045317 5.734073 15 C 5.743595 6.938587 3.180574 10.374822 6.788862 16 C 4.730074 6.442860 1.300684 8.885558 5.999754 17 C 6.069601 8.068476 2.302822 7.749391 7.381720 18 C 5.264925 7.383039 1.381667 6.857042 6.568163 19 C 8.225429 10.371453 6.488110 1.157412 9.082967 20 C 5.638420 7.871993 2.467404 5.383559 6.859870 21 C 6.542048 8.786800 3.729544 4.825831 7.718099 22 C 7.256096 9.501130 4.874460 3.505118 8.324617 23 C 7.174984 9.385401 5.086531 2.591370 8.152648 24 C 6.358944 8.532215 4.254284 3.505622 7.340959 25 C 5.538189 7.736832 2.876148 4.827002 6.653689 26 C 4.022525 4.375434 4.426659 11.337060 4.657471 27 C 4.394842 4.490082 5.188097 11.514251 4.783094 28 C 5.475403 5.062810 6.534028 12.829539 5.626618 29 C 6.165460 5.513492 7.204907 13.912958 6.296386 30 C 5.906844 5.416530 6.681885 13.776350 6.201178 31 C 4.902543 4.865359 5.356507 12.553133 5.429384 32 H 2.098305 2.151006 6.362257 9.626244 1.081065 33 H 3.229542 2.145963 6.159872 12.258003 3.146822 34 H 3.250980 5.040525 1.919404 8.150769 4.394062 35 H 5.092224 6.131468 3.316626 10.936890 6.147814 36 H 6.944559 8.963021 3.345285 7.701480 8.241136 37 H 6.912786 9.107675 4.065512 5.629621 8.111831 38 H 8.083699 10.306776 5.830601 3.487353 9.119282 39 H 6.614342 8.679276 4.894437 3.488307 7.477616 40 H 5.132560 7.229358 2.532388 5.639946 6.226938 41 H 4.190508 4.564308 4.939432 10.715979 4.592710 42 H 7.110779 6.237339 8.277523 14.915201 7.119292 43 H 6.700319 6.081472 7.437697 14.683034 6.966183 44 H 3.266168 3.955059 4.073604 10.944321 4.121105 45 H 2.527590 4.182785 2.756327 9.188862 3.751506 46 H 5.641508 6.970090 3.005513 9.657309 6.672239 47 H 6.642027 7.926303 3.474375 10.554383 7.748526 48 H 6.090401 6.952465 4.187074 11.338860 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391215 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897956 3.918815 2.562575 1.535153 0.000000 16 C 5.462755 2.976868 2.526381 1.506942 2.481671 17 C 7.239326 4.809231 4.825229 3.916771 4.664980 18 C 6.686728 4.391039 4.274911 3.672836 4.350956 19 C 10.358931 8.947580 8.922169 8.919693 9.277963 20 C 7.392125 5.362229 5.284757 4.937132 5.489376 21 C 8.368831 6.395422 6.521803 6.142932 6.775340 22 C 9.241313 7.469277 7.585908 7.340150 7.892920 23 C 9.242814 7.657945 7.619940 7.538553 7.942941 24 C 8.368323 6.821648 6.596028 6.599899 6.886224 25 C 7.400615 5.630732 5.344960 5.240323 5.575350 26 C 3.313270 2.515617 1.525463 2.537334 2.997961 27 C 3.739384 3.584011 2.536381 3.621035 3.662626 28 C 4.396836 4.719114 3.806072 4.763638 4.651822 29 C 4.696347 5.076620 4.348426 5.118539 5.091743 30 C 4.358713 4.386321 3.844262 4.417077 4.634066 31 C 3.668597 3.103783 2.557277 3.122683 3.614825 32 H 3.131498 4.464129 5.221921 6.638112 7.639216 33 H 1.080374 2.860538 3.598419 4.874906 5.922683 34 H 4.402967 2.664277 1.930553 2.481555 3.076707 35 H 4.909625 2.738039 2.163824 1.091717 2.153292 36 H 8.162194 5.770373 5.884766 4.952556 5.661492 37 H 8.609238 6.547658 6.810493 6.305245 7.047577 38 H 10.073077 8.327206 8.544902 8.268953 8.869982 39 H 8.618432 7.278184 6.937980 7.076280 7.229319 40 H 6.860600 5.149776 4.633879 4.619323 4.804915 41 H 4.035642 3.830582 2.733478 3.865120 3.816595 42 H 5.526372 6.123577 5.431235 6.168404 6.054533 43 H 4.998977 5.062661 4.689747 5.088636 5.344814 44 H 2.720007 1.089653 2.184921 2.812919 4.225002 45 H 3.297555 1.089277 2.176729 2.737806 4.183528 46 H 6.080240 4.222730 2.784161 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244453 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717554 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452099 2.418957 25 C 4.161076 3.753899 2.487164 3.717338 1.398343 26 C 3.869691 6.254440 5.761816 10.288141 6.767205 27 C 4.877260 7.243173 6.561539 10.529922 7.377568 28 C 6.126795 8.530548 7.910206 11.865517 8.754879 29 C 6.576017 8.989352 8.553841 12.909692 9.549057 30 C 5.870178 8.219177 7.962880 12.722586 9.092999 31 C 4.531500 6.861743 6.611896 11.479021 7.764493 32 H 6.786241 7.985512 7.083691 8.881536 7.164904 33 H 5.739794 7.647127 7.230572 11.274446 8.085687 34 H 2.440166 4.189444 3.174845 7.094363 3.780341 35 H 2.120359 4.267169 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820201 2.742018 2.723897 4.581599 2.158321 38 H 6.858762 5.066109 4.644114 2.673000 3.401445 39 H 6.184528 5.870669 4.631904 2.673275 3.401507 40 H 3.784647 4.022176 2.686876 4.590108 2.148096 41 H 4.899690 7.145391 6.290319 9.774562 6.920001 42 H 7.639167 10.054616 9.629361 13.927633 10.618846 43 H 6.510982 8.775597 8.659553 13.611225 9.864640 44 H 3.387402 5.160528 5.010291 9.858613 6.122779 45 H 2.569726 3.956286 3.547293 8.105676 4.479183 46 H 2.769324 4.791362 4.198133 8.597400 5.102153 47 H 2.685116 4.464716 4.392227 9.448127 5.588226 48 H 3.436938 5.698733 5.407189 10.257768 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031688 9.070652 9.025603 7.924999 6.718395 27 C 8.702118 9.608987 9.365628 8.151575 7.069287 28 C 10.082219 10.990390 10.724513 9.489499 8.430278 29 C 10.838918 11.846042 11.706395 10.526754 9.387002 30 C 10.316539 11.422578 11.444986 10.360288 9.132843 31 C 8.963045 10.091865 10.173769 9.140339 7.882243 32 H 7.933197 8.371775 8.094821 7.336770 6.840980 33 H 9.088287 10.046514 10.107293 9.217212 8.168674 34 H 5.104773 5.995519 5.839049 4.726585 3.538832 35 H 6.797033 8.065434 8.393814 7.543029 6.170838 36 H 2.929245 4.246306 5.260326 5.271300 4.275243 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263463 9.056086 8.681118 7.414154 6.432766 42 H 11.915625 12.912008 12.743970 11.543897 10.425603 43 H 11.040888 12.199008 12.304981 11.266951 10.007015 44 H 7.076643 8.228843 8.539791 7.771847 6.543377 45 H 5.409889 6.503015 6.797841 6.086173 4.904910 46 H 6.455265 7.444998 7.325345 6.172338 4.940658 47 H 6.782662 7.941587 8.097407 7.135862 5.821782 48 H 7.837335 8.942428 8.944954 7.838043 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625817 5.612845 6.429500 7.189262 7.200344 33 H 3.166064 3.689846 4.094508 4.083613 3.606117 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037453 4.989201 5.046323 4.094281 36 H 7.308995 8.318834 9.600986 10.029787 9.215798 37 H 8.331442 9.142357 10.508234 11.151023 10.504485 38 H 10.045939 10.630029 12.013185 12.838808 12.368858 39 H 8.148932 8.191544 9.476919 10.606738 10.581658 40 H 5.904824 6.139067 7.477993 8.484397 8.322678 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920626 4.975773 4.040429 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319635 3.649046 4.727762 5.433464 5.217269 47 H 4.007836 4.724257 5.633813 5.956961 5.404924 48 H 2.671945 3.194772 3.927326 4.236441 3.850211 31 32 33 34 35 31 C 0.000000 32 H 6.466172 0.000000 33 H 3.108869 4.161423 0.000000 34 H 4.434558 5.024660 4.982107 0.000000 35 H 2.827980 7.126645 4.779797 3.483582 0.000000 36 H 7.861027 8.796512 8.574218 5.230109 5.211525 37 H 9.129070 8.394318 9.261576 5.632548 6.806440 38 H 11.022715 9.124496 10.880957 7.017721 8.931505 39 H 9.437531 7.383248 9.494030 5.012689 8.081803 40 H 7.130657 6.480324 7.591247 2.756592 5.632983 41 H 3.363420 5.278890 4.253279 3.182830 4.521332 42 H 3.383811 7.967529 4.847956 6.933366 6.052489 43 H 2.132504 7.986088 4.103014 6.554082 4.562786 44 H 2.800210 5.158835 2.677553 3.644836 2.561064 45 H 4.099033 4.602622 3.783844 2.559401 3.028848 46 H 4.242159 7.415414 6.259532 2.653515 3.060121 47 H 4.428735 8.596353 6.840299 3.881579 2.514094 48 H 3.069370 7.887890 5.750526 3.754534 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317013 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744389 4.292328 4.950966 2.470188 0.000000 41 H 8.221340 8.814972 10.099490 7.351497 5.456583 42 H 11.091052 12.233276 13.909964 11.582867 9.502738 43 H 9.723366 11.145025 13.113420 11.541147 9.239221 44 H 6.056184 7.087208 9.032655 8.286740 6.107783 45 H 4.864750 5.513152 7.318827 6.656033 4.598789 46 H 5.798906 6.885428 8.468952 6.399620 4.061920 47 H 5.351672 6.963037 8.869681 7.555566 5.164561 48 H 6.691893 8.110850 9.929637 8.105693 5.719920 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974887 4.514113 0.000000 45 H 4.571361 7.187005 6.069622 1.770110 0.000000 46 H 3.490857 6.387163 6.050617 4.763282 4.411685 47 H 4.893550 6.870050 5.983097 4.908911 4.829181 48 H 3.558000 5.131486 4.544760 4.417724 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724517 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4488021908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000039 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2433 611. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000009 0.000000710 0.000000226 2 9 0.000000342 0.000001126 0.000000664 3 9 -0.000000450 0.000000419 -0.000000034 4 8 -0.000000145 0.000000012 -0.000000076 5 7 0.000000703 -0.000000310 0.000000454 6 7 0.000000612 -0.000000518 0.000000119 7 7 0.000001136 -0.000000562 0.000000486 8 7 -0.000000140 -0.000000043 -0.000000050 9 7 -0.000000434 -0.000002121 -0.000001112 10 6 0.000001016 -0.000000710 0.000000294 11 6 0.000000946 -0.000000087 0.000000509 12 6 0.000000480 0.000000279 0.000000426 13 6 0.000000088 0.000000330 0.000000200 14 6 -0.000000217 0.000000721 0.000000174 15 6 -0.000000651 0.000000795 -0.000000066 16 6 -0.000000366 0.000000507 0.000000082 17 6 -0.000000100 0.000000236 0.000000060 18 6 -0.000000112 0.000000011 -0.000000245 19 6 -0.000000473 -0.000001774 -0.000001005 20 6 -0.000000249 -0.000000518 -0.000000337 21 6 -0.000000110 -0.000000745 -0.000000279 22 6 -0.000000181 -0.000001038 -0.000000493 23 6 -0.000000335 -0.000001341 -0.000000796 24 6 -0.000000512 -0.000001218 -0.000000805 25 6 -0.000000362 -0.000000754 -0.000000578 26 6 0.000000025 0.000000530 0.000000211 27 6 -0.000000241 0.000000363 0.000000089 28 6 -0.000000066 0.000000545 0.000000003 29 6 -0.000000076 0.000000965 0.000000385 30 6 0.000000127 0.000001145 0.000000581 31 6 0.000000174 0.000000964 0.000000441 32 1 0.000001009 -0.000001152 0.000000169 33 1 0.000000928 0.000000195 0.000000633 34 1 -0.000000136 -0.000000139 -0.000000191 35 1 -0.000000027 0.000000926 0.000000376 36 1 -0.000000037 0.000000268 0.000000064 37 1 0.000000115 -0.000000479 -0.000000146 38 1 -0.000000026 -0.000001206 -0.000000512 39 1 -0.000000645 -0.000001381 -0.000000951 40 1 -0.000000554 -0.000000654 -0.000000565 41 1 -0.000000297 0.000000063 -0.000000140 42 1 -0.000000059 0.000001108 0.000000392 43 1 0.000000279 0.000001444 0.000000746 44 1 0.000000674 0.000000444 0.000000636 45 1 0.000000532 0.000000009 0.000000303 46 1 -0.000000778 0.000000548 -0.000000269 47 1 -0.000000759 0.000001064 -0.000000072 48 1 -0.000000656 0.000001019 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 RMS 0.000000624 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 0.000000040 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 19 44 DE= 4.09D-12 DEPred=-2.56D-11 R=-1.60D-01 Trust test=-1.60D-01 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00233 0.00285 0.00312 0.00441 0.00603 Eigenvalues --- 0.00847 0.01004 0.01281 0.01549 0.01650 Eigenvalues --- 0.01835 0.01952 0.02051 0.02126 0.02127 Eigenvalues --- 0.02177 0.02189 0.02220 0.02225 0.02233 Eigenvalues --- 0.02235 0.02239 0.02259 0.02264 0.02283 Eigenvalues --- 0.02290 0.02301 0.02316 0.02335 0.02466 Eigenvalues --- 0.02521 0.02604 0.02841 0.03366 0.04375 Eigenvalues --- 0.04797 0.04970 0.05173 0.05448 0.05534 Eigenvalues --- 0.05611 0.05993 0.06743 0.07079 0.07219 Eigenvalues --- 0.07545 0.08478 0.08553 0.09588 0.12806 Eigenvalues --- 0.15049 0.15622 0.15823 0.15968 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16023 0.16082 0.16242 0.17410 0.17455 Eigenvalues --- 0.18801 0.19435 0.21215 0.22026 0.22132 Eigenvalues --- 0.22626 0.23039 0.23285 0.23442 0.23678 Eigenvalues --- 0.24146 0.24580 0.24857 0.24905 0.25001 Eigenvalues --- 0.25045 0.25362 0.25799 0.26290 0.26786 Eigenvalues --- 0.28412 0.29316 0.29522 0.30328 0.31104 Eigenvalues --- 0.32896 0.33072 0.34026 0.34545 0.34661 Eigenvalues --- 0.34710 0.34947 0.35003 0.35244 0.35490 Eigenvalues --- 0.35536 0.35571 0.35597 0.35608 0.35683 Eigenvalues --- 0.35942 0.35982 0.36104 0.36309 0.37218 Eigenvalues --- 0.38988 0.40512 0.40810 0.42617 0.42783 Eigenvalues --- 0.43461 0.44762 0.45873 0.46111 0.46913 Eigenvalues --- 0.47120 0.47273 0.47512 0.47897 0.48166 Eigenvalues --- 0.48587 0.49168 0.49771 0.51524 0.52196 Eigenvalues --- 0.52674 0.53394 0.54096 0.55864 0.60110 Eigenvalues --- 0.65372 0.67085 1.30871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.26464601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32677394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 0.00000 0.00000 0.03450 D14 -1.55880 -0.00000 0.00000 -0.00002 -0.00002 -1.55882 D15 2.58205 -0.00000 0.00000 -0.00002 -0.00002 2.58203 D16 0.54246 -0.00000 0.00000 -0.00002 -0.00002 0.54244 D17 1.55323 -0.00000 0.00000 -0.00002 -0.00002 1.55321 D18 -0.58911 -0.00000 0.00000 -0.00002 -0.00002 -0.58913 D19 -2.62869 -0.00000 0.00000 -0.00002 -0.00002 -2.62872 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01304 0.00000 0.00000 0.00000 0.00000 0.01304 D29 -3.14055 0.00000 0.00000 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0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000022 0.000004 NO Predicted change in Energy=-1.146932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978129 7.926435 6.673794 2 9 0 -1.988854 10.819396 2.821667 3 9 0 2.368154 9.375485 -0.054388 4 8 0 1.084418 8.418276 4.470438 5 7 0 1.125775 11.197758 5.089110 6 7 0 2.143729 10.918695 5.934784 7 7 0 2.701436 12.623939 4.566417 8 7 0 -0.492435 7.381498 6.490005 9 7 0 3.769469 4.254661 11.989870 10 6 0 3.060354 11.797188 5.582713 11 6 0 1.479451 12.213714 4.284222 12 6 0 -0.101783 10.427965 5.116085 13 6 0 -0.055051 9.191347 4.179925 14 6 0 -1.351270 8.339411 4.374019 15 6 0 -1.369230 7.118137 3.444039 16 6 0 -1.478482 7.879640 5.803460 17 6 0 -2.193902 7.228572 8.034224 18 6 0 -0.874596 7.012629 7.765501 19 6 0 2.985455 4.722412 11.278439 20 6 0 0.120967 6.429658 8.682223 21 6 0 -0.114469 6.371231 10.060156 22 6 0 0.818245 5.809924 10.914099 23 6 0 2.013892 5.301708 10.397124 24 6 0 2.264370 5.361660 9.023625 25 6 0 1.322396 5.922146 8.177879 26 6 0 0.070072 9.649268 2.730204 27 6 0 1.179240 9.294624 1.966536 28 6 0 1.283834 9.733949 0.658681 29 6 0 0.321194 10.524503 0.058039 30 6 0 -0.790606 10.885540 0.808424 31 6 0 -0.892531 10.445718 2.114775 32 1 0 4.019143 11.848627 6.079483 33 1 0 0.823876 12.619173 3.527234 34 1 0 0.912124 7.972867 5.323129 35 1 0 -2.207683 8.975048 4.140850 36 1 0 -2.744171 7.002756 8.934830 37 1 0 -1.027537 6.782003 10.475305 38 1 0 0.628923 5.770745 11.980351 39 1 0 3.191597 4.967420 8.624410 40 1 0 1.511104 5.963240 7.112418 41 1 0 1.954124 8.677048 2.399302 42 1 0 0.441633 10.846933 -0.968925 43 1 0 -1.578960 11.502564 0.394465 44 1 0 -0.929819 11.080976 4.841717 45 1 0 -0.239762 10.104716 6.147102 46 1 0 -0.487248 6.499173 3.616928 47 1 0 -2.260342 6.514491 3.627474 48 1 0 -1.377475 7.428140 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918004 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647684 4.234243 4.799820 0.000000 5 N 5.482226 3.871094 5.596406 2.847803 0.000000 6 N 5.977724 5.174901 6.188865 3.085214 1.352505 7 N 7.665836 5.319713 5.658213 4.506835 2.188586 8 N 2.551354 5.245485 7.415391 2.764059 4.375494 9 N 9.341984 12.661358 13.162472 9.004835 10.139832 10 C 7.255098 5.837289 6.174196 4.069217 2.084599 11 C 6.630297 4.014017 5.260121 3.820481 1.343540 12 C 4.117945 2.996432 5.825984 2.421318 1.449209 13 C 4.045216 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438871 3.849319 15 C 3.697732 3.804023 5.594877 2.960446 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278125 17 C 1.718370 6.332994 9.531382 4.986316 5.953855 18 C 2.540022 6.338339 8.789151 4.083016 5.355358 19 C 8.187359 11.551361 12.266422 7.976355 9.148568 20 C 3.984786 7.620188 9.489790 4.756257 6.054327 21 C 4.699644 8.700299 10.839417 6.072287 7.038811 22 C 6.072253 9.922805 11.637145 6.956660 7.940643 23 C 6.758154 10.190898 11.222979 6.760365 7.982930 24 C 6.291547 9.291989 9.926322 5.609519 7.129996 25 C 4.977345 7.977245 8.988291 4.475760 6.116473 26 C 5.273668 2.369966 3.620786 2.360646 3.012767 27 C 6.427592 3.618425 2.346101 2.654525 3.657218 28 C 7.590324 4.070281 1.346371 4.037357 4.668664 29 C 7.836052 3.613990 2.350091 4.948532 5.139290 30 C 6.924169 2.343784 3.605895 4.797233 4.700454 31 C 5.610807 1.356928 4.059894 3.683476 3.672301 32 H 8.043544 6.911490 6.816638 4.792592 3.126666 33 H 6.810130 3.412986 5.072901 4.313357 2.133313 34 H 4.118315 4.772390 5.745002 0.977321 3.240421 35 H 2.847628 2.278102 6.220824 3.355078 4.117230 36 H 2.453610 7.246241 10.609983 6.049180 6.882157 37 H 4.423349 8.706483 11.363595 6.572379 7.290181 38 H 6.768852 10.780682 12.682823 7.975944 8.785700 39 H 7.115208 9.734193 9.768860 5.796904 7.455406 40 H 4.919323 7.364951 7.983799 3.631711 5.625160 41 H 6.569765 4.507229 2.584536 2.261185 3.778254 42 H 8.867651 4.502956 2.590950 5.991512 6.106629 43 H 7.360458 2.554612 4.506179 5.763676 5.426619 44 H 4.183683 2.295775 6.144686 3.359310 2.073718 45 H 3.538497 3.824736 6.766940 2.721898 2.044206 46 H 4.193565 4.642368 5.468551 2.623274 5.181299 47 H 3.433492 4.388079 6.569960 3.939848 5.961137 48 H 4.592872 3.471895 4.882124 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446279 6.433054 0.000000 9 N 9.149669 11.238023 7.628201 0.000000 10 C 1.317537 1.358380 5.739669 9.921907 0.000000 11 C 2.200613 1.319532 5.666050 11.312282 2.087780 12 C 2.439961 3.603120 3.364703 10.017245 3.477301 13 C 3.301197 4.419308 2.967040 9.999654 4.296972 14 C 4.615595 5.900731 2.476407 10.045314 5.734073 15 C 5.743600 6.938581 3.180572 10.374823 6.788862 16 C 4.730065 6.442854 1.300684 8.885558 5.999745 17 C 6.069572 8.068458 2.302822 7.749391 7.381691 18 C 5.264900 7.383018 1.381667 6.857042 6.568135 19 C 8.225392 10.371405 6.488109 1.157412 9.082916 20 C 5.638390 7.871963 2.467404 5.383559 6.859835 21 C 6.541986 8.786742 3.729541 4.825831 7.718031 22 C 7.256034 9.501067 4.874457 3.505118 8.324546 23 C 7.174948 9.385357 5.086530 2.591370 8.152601 24 C 6.358941 8.532199 4.254286 3.505622 7.340946 25 C 5.538192 7.736824 2.876151 4.827002 6.653684 26 C 4.022541 4.375434 4.426657 11.337051 4.657483 27 C 4.394865 4.490078 5.188094 11.514241 4.783111 28 C 5.475428 5.062809 6.534026 12.829529 5.626639 29 C 6.165481 5.513498 7.204905 13.912948 6.296407 30 C 5.906860 5.416540 6.681884 13.776341 6.201196 31 C 4.902556 4.865367 5.356506 12.553125 5.429398 32 H 2.098305 2.151006 6.362240 9.626180 1.081065 33 H 3.229542 2.145963 6.159864 12.257969 3.146822 34 H 3.250981 5.040508 1.919402 8.150762 4.394053 35 H 5.092225 6.131473 3.316626 10.936888 6.147817 36 H 6.944524 8.963000 3.345285 7.701480 8.241103 37 H 6.912704 9.107602 4.065507 5.629621 8.111744 38 H 8.083619 10.306696 5.830597 3.487353 9.119191 39 H 6.614363 8.679277 4.894441 3.488307 7.477625 40 H 5.132599 7.229379 2.532395 5.639946 6.226967 41 H 4.190533 4.564297 4.939428 10.715969 4.592725 42 H 7.110801 6.237345 8.277521 14.915191 7.119315 43 H 6.700333 6.081485 7.437696 14.683025 6.966201 44 H 3.266164 3.955065 4.073609 10.944312 4.121105 45 H 2.527582 4.182786 2.756327 9.188853 3.751501 46 H 5.641513 6.970078 3.005510 9.657310 6.672237 47 H 6.642028 7.926299 3.474375 10.554389 7.748526 48 H 6.090409 6.952462 4.187072 11.338859 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391206 1.551710 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897948 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976868 2.526380 1.506942 2.481671 17 C 7.239316 4.809222 4.825225 3.916771 4.664985 18 C 6.686713 4.391033 4.274906 3.672835 4.350957 19 C 10.358896 8.947568 8.922161 8.919691 9.277964 20 C 7.392104 5.362221 5.284752 4.937131 5.489378 21 C 8.368788 6.395396 6.521787 6.142928 6.775345 22 C 9.241266 7.469251 7.585893 7.340146 7.892925 23 C 9.242783 7.657935 7.619933 7.538551 7.942942 24 C 8.368314 6.821656 6.596032 6.599900 6.886221 25 C 7.400613 5.630744 5.344968 5.240326 5.575347 26 C 3.313262 2.515617 1.525463 2.537334 2.997961 27 C 3.739369 3.584012 2.536381 3.621034 3.662623 28 C 4.396822 4.719114 3.806072 4.763638 4.651821 29 C 4.696340 5.076619 4.348426 5.118540 5.091744 30 C 4.358713 4.386319 3.844262 4.417079 4.634068 31 C 3.668598 3.103781 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221926 6.638113 7.639218 33 H 1.080374 2.860540 3.598404 4.874902 5.922671 34 H 4.402950 2.664279 1.930553 2.481556 3.076706 35 H 4.909631 2.738041 2.163825 1.091717 2.153292 36 H 8.162183 5.770362 5.884762 4.952557 5.661498 37 H 8.609180 6.547618 6.810468 6.305237 7.047584 38 H 10.073016 8.327171 8.544880 8.268947 8.869989 39 H 8.618437 7.278204 6.937992 7.076283 7.229313 40 H 6.860621 5.149807 4.633900 4.619329 4.804906 41 H 4.035621 3.830584 2.733478 3.865118 3.816590 42 H 5.526365 6.123576 5.431235 6.168405 6.054535 43 H 4.998982 5.062658 4.689747 5.088637 5.344819 44 H 2.720015 1.089653 2.184922 2.812924 4.225006 45 H 3.297558 1.089277 2.176728 2.737805 4.183527 46 H 6.080227 4.222731 2.784162 2.169376 1.091283 47 H 6.848249 4.710692 3.511989 2.171191 1.091842 48 H 5.884073 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761812 10.288133 6.767201 27 C 4.877259 7.243169 6.561535 10.529914 7.377563 28 C 6.126794 8.530545 7.910202 11.865508 8.754875 29 C 6.576017 8.989350 8.553838 12.909684 9.549053 30 C 5.870178 8.219176 7.962877 12.722578 9.092995 31 C 4.531500 6.861740 6.611893 11.479014 7.764489 32 H 6.786230 7.985477 7.083658 8.881475 7.164862 33 H 5.739794 7.647126 7.230564 11.274416 8.085672 34 H 2.440166 4.189440 3.174840 7.094355 3.780336 35 H 2.120360 4.267170 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820196 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066114 4.644115 2.672999 3.401445 39 H 6.184531 5.870666 4.631904 2.673274 3.401507 40 H 3.784651 4.022171 2.686876 4.590109 2.148096 41 H 4.899687 7.145387 6.290314 9.774553 6.919995 42 H 7.639167 10.054615 9.629359 13.927624 10.618842 43 H 6.510983 8.775596 8.659551 13.611217 9.864637 44 H 3.387407 5.160526 5.010290 9.858605 6.122776 45 H 2.569723 3.956273 3.547285 8.105667 4.479176 46 H 2.769324 4.791366 4.198134 8.597401 5.102154 47 H 2.685117 4.464726 4.392232 9.448132 5.588231 48 H 3.436938 5.698738 5.407190 10.257768 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031673 9.070637 9.025595 7.925002 6.718401 27 C 8.702103 9.608971 9.365620 8.151577 7.069292 28 C 10.082205 10.990375 10.724506 9.489502 8.430283 29 C 10.838903 11.846027 11.706387 10.526757 9.387007 30 C 10.316525 11.422563 11.444980 10.360292 9.132849 31 C 8.963030 10.091850 10.173763 9.140343 7.882249 32 H 7.933118 8.371690 8.094764 7.336753 6.840972 33 H 9.088253 10.046476 10.107266 9.217203 8.168672 34 H 5.104758 5.995505 5.839042 4.726588 3.538839 35 H 6.797028 8.065429 8.393813 7.543031 6.170841 36 H 2.929251 4.246311 5.260326 5.271296 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263447 9.056069 8.681110 7.414156 6.432770 42 H 11.915611 12.911992 12.743963 11.543900 10.425608 43 H 11.040874 12.198993 12.304974 11.266955 10.007021 44 H 7.076623 8.228823 8.539784 7.771857 6.543392 45 H 5.409861 6.502990 6.797833 6.086184 4.904925 46 H 6.455270 7.445003 7.325345 6.172333 4.940652 47 H 6.782676 7.941600 8.097412 7.135859 5.821776 48 H 7.837338 8.942431 8.944954 7.838040 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625834 5.612870 6.429531 7.189291 7.200366 33 H 3.166041 3.689808 4.094469 4.083582 3.606101 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308992 8.318830 9.600983 10.029785 9.215796 37 H 8.331418 9.142334 10.508212 11.151001 10.504463 38 H 10.045917 10.630007 12.013163 12.838786 12.368837 39 H 8.148943 8.191554 9.476930 10.606748 10.581669 40 H 5.904843 6.139084 7.478009 8.484413 8.322694 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975768 4.040424 45 H 3.461014 4.488535 5.708027 6.129240 5.423522 46 H 3.319636 3.649044 4.727762 5.433466 5.217272 47 H 4.007836 4.724255 5.633811 5.956962 5.404927 48 H 2.671945 3.194769 3.927324 4.236443 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466189 0.000000 33 H 3.108858 4.161423 0.000000 34 H 4.434559 5.024654 4.982087 0.000000 35 H 2.827980 7.126648 4.779804 3.483583 0.000000 36 H 7.861025 8.796470 8.574217 5.230104 5.211526 37 H 9.129047 8.394219 9.261532 5.632527 6.806432 38 H 11.022694 9.124390 10.880908 7.017702 8.931498 39 H 9.437542 7.383258 9.494032 5.012700 8.081808 40 H 7.130674 6.480354 7.591263 2.756616 5.632991 41 H 3.363420 5.278915 4.253239 3.182829 4.521330 42 H 3.383811 7.967560 4.847926 6.933366 6.052489 43 H 2.132504 7.986109 4.103008 6.554082 4.562787 44 H 2.800206 5.158834 2.677567 3.644839 2.561071 45 H 4.099030 4.602615 3.783851 2.559405 3.028846 46 H 4.242162 7.415415 6.259512 2.653514 3.060122 47 H 4.428737 8.596353 6.840292 3.881578 2.514094 48 H 3.069374 7.887898 5.750511 3.754533 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317030 0.000000 38 H 4.708589 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744380 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814949 10.099468 7.351507 5.456601 42 H 11.091051 12.233254 13.909942 11.582877 9.502754 43 H 9.723365 11.145003 13.113399 11.541158 9.239237 44 H 6.056180 7.087173 9.032625 8.286760 6.107815 45 H 4.864735 5.513107 7.318792 6.656057 4.598824 46 H 5.798911 6.885436 8.468959 6.399612 4.061907 47 H 5.351684 6.963057 8.869699 7.555557 5.164545 48 H 6.691899 8.110855 9.929641 8.105688 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974882 4.514108 0.000000 45 H 4.571365 7.187004 6.069618 1.770110 0.000000 46 H 3.490853 6.387166 6.050622 4.763285 4.411685 47 H 4.893545 6.870051 5.983101 4.908916 4.829180 48 H 3.557994 5.131488 4.544766 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4496585780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000023 0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2363 1277. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000080 0.000000700 0.000000322 2 9 0.000000280 0.000001153 0.000000683 3 9 -0.000000401 0.000000392 -0.000000066 4 8 -0.000000159 -0.000000005 -0.000000187 5 7 0.000000726 0.000000012 0.000000214 6 7 0.000000986 -0.000000858 0.000000376 7 7 0.000000689 -0.000000527 0.000000451 8 7 -0.000000172 0.000000109 -0.000000178 9 7 -0.000000396 -0.000002211 -0.000001054 10 6 0.000000954 -0.000000782 0.000000212 11 6 0.000001020 0.000000079 0.000000449 12 6 0.000000442 0.000000207 0.000000368 13 6 0.000000066 0.000000139 0.000000256 14 6 -0.000000164 0.000000626 0.000000076 15 6 -0.000000642 0.000000819 -0.000000093 16 6 -0.000000016 0.000000552 0.000000172 17 6 -0.000000085 0.000000285 0.000000075 18 6 -0.000000224 -0.000000107 -0.000000071 19 6 -0.000000694 -0.000001567 -0.000001257 20 6 -0.000000235 -0.000000500 -0.000000378 21 6 -0.000000070 -0.000000679 -0.000000265 22 6 -0.000000109 -0.000001210 -0.000000596 23 6 -0.000000210 -0.000001442 -0.000000652 24 6 -0.000000452 -0.000001126 -0.000000605 25 6 -0.000000426 -0.000000755 -0.000000575 26 6 0.000000068 0.000000575 0.000000245 27 6 -0.000000145 0.000000384 0.000000008 28 6 -0.000000242 0.000000623 0.000000069 29 6 -0.000000026 0.000000918 0.000000406 30 6 0.000000152 0.000001147 0.000000492 31 6 0.000000204 0.000000941 0.000000400 32 1 0.000001021 -0.000001206 0.000000175 33 1 0.000000996 0.000000170 0.000000802 34 1 -0.000000218 -0.000000114 -0.000000143 35 1 -0.000000003 0.000000942 0.000000390 36 1 -0.000000061 0.000000233 0.000000074 37 1 0.000000021 -0.000000561 -0.000000162 38 1 -0.000000096 -0.000001292 -0.000000555 39 1 -0.000000649 -0.000001304 -0.000000962 40 1 -0.000000499 -0.000000565 -0.000000606 41 1 -0.000000310 0.000000084 -0.000000138 42 1 -0.000000069 0.000001096 0.000000403 43 1 0.000000268 0.000001434 0.000000747 44 1 0.000000652 0.000000469 0.000000599 45 1 0.000000514 0.000000053 0.000000388 46 1 -0.000000775 0.000000576 -0.000000255 47 1 -0.000000769 0.000001074 -0.000000054 48 1 -0.000000659 0.000001023 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000628 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 0.000000104 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 19 45 DE= -8.19D-12 DEPred=-1.15D-11 R= 7.14D-01 Trust test= 7.14D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00284 0.00321 0.00442 0.00842 Eigenvalues --- 0.00848 0.01030 0.01295 0.01629 0.01670 Eigenvalues --- 0.01835 0.01948 0.02044 0.02126 0.02128 Eigenvalues --- 0.02177 0.02190 0.02220 0.02223 0.02232 Eigenvalues --- 0.02234 0.02239 0.02258 0.02264 0.02284 Eigenvalues --- 0.02296 0.02304 0.02333 0.02360 0.02464 Eigenvalues --- 0.02523 0.02650 0.02843 0.03339 0.04342 Eigenvalues --- 0.04802 0.05033 0.05185 0.05446 0.05540 Eigenvalues --- 0.05615 0.05990 0.06755 0.07055 0.07362 Eigenvalues --- 0.07801 0.08306 0.08562 0.09615 0.12845 Eigenvalues --- 0.15166 0.15531 0.15830 0.15973 0.15987 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16020 0.16093 0.16252 0.17386 0.17559 Eigenvalues --- 0.18722 0.19431 0.21429 0.21955 0.22029 Eigenvalues --- 0.22761 0.23057 0.23267 0.23434 0.23695 Eigenvalues --- 0.24148 0.24589 0.24822 0.24920 0.25002 Eigenvalues --- 0.25070 0.25428 0.25807 0.26217 0.26351 Eigenvalues --- 0.28486 0.29351 0.29555 0.30426 0.31160 Eigenvalues --- 0.32708 0.33002 0.34059 0.34567 0.34683 Eigenvalues --- 0.34715 0.34862 0.34955 0.35158 0.35493 Eigenvalues --- 0.35533 0.35571 0.35588 0.35608 0.35687 Eigenvalues --- 0.35929 0.35963 0.36096 0.36346 0.37291 Eigenvalues --- 0.38820 0.40385 0.40787 0.42617 0.42788 Eigenvalues --- 0.43463 0.44776 0.45797 0.46112 0.46914 Eigenvalues --- 0.47045 0.47213 0.47416 0.48049 0.48186 Eigenvalues --- 0.48600 0.48879 0.49739 0.51549 0.52139 Eigenvalues --- 0.52665 0.53430 0.54147 0.55847 0.60133 Eigenvalues --- 0.65366 0.67062 1.30920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.30645673D-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= 2.07778741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.843680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978140 7.926386 6.673774 2 9 0 -1.988836 10.819419 2.821693 3 9 0 2.368129 9.375473 -0.054411 4 8 0 1.084416 8.418247 4.470421 5 7 0 1.125802 11.197739 5.089104 6 7 0 2.143783 10.918648 5.934737 7 7 0 2.701445 12.623939 4.566409 8 7 0 -0.492432 7.381505 6.490009 9 7 0 3.769467 4.254715 11.989909 10 6 0 3.060395 11.797154 5.582666 11 6 0 1.479452 12.213722 4.284238 12 6 0 -0.101757 10.427948 5.116091 13 6 0 -0.055044 9.191336 4.179922 14 6 0 -1.351271 8.339416 4.374019 15 6 0 -1.369257 7.118152 3.444027 16 6 0 -1.478482 7.879631 5.803457 17 6 0 -2.193915 7.228526 8.034207 18 6 0 -0.874601 7.012614 7.765498 19 6 0 2.985454 4.722455 11.278470 20 6 0 0.120963 6.429658 8.682228 21 6 0 -0.114503 6.371187 10.060154 22 6 0 0.818212 5.809894 10.914105 23 6 0 2.013890 5.301736 10.397147 24 6 0 2.264398 5.361733 9.023655 25 6 0 1.322423 5.922203 8.177900 26 6 0 0.070074 9.649266 2.730204 27 6 0 1.179231 9.294614 1.966523 28 6 0 1.283818 9.733946 0.658670 29 6 0 0.321183 10.524515 0.058041 30 6 0 -0.790606 10.885559 0.808439 31 6 0 -0.892525 10.445732 2.114788 32 1 0 4.019200 11.848577 6.079408 33 1 0 0.823853 12.619207 3.527285 34 1 0 0.912127 7.972849 5.323119 35 1 0 -2.207677 8.975068 4.140863 36 1 0 -2.744190 7.002693 8.934804 37 1 0 -1.027597 6.781913 10.475292 38 1 0 0.628865 5.770680 11.980351 39 1 0 3.191650 4.967538 8.624452 40 1 0 1.511156 5.963331 7.112445 41 1 0 1.954112 8.677027 2.399277 42 1 0 0.441616 10.846949 -0.968922 43 1 0 -1.578957 11.502596 0.394491 44 1 0 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6.332999 9.531388 4.986327 5.953890 18 C 2.540022 6.338335 8.789162 4.083024 5.355369 19 C 8.187359 11.551347 12.266453 7.976363 9.148545 20 C 3.984786 7.620179 9.489807 4.756264 6.054324 21 C 4.699641 8.700299 10.839446 6.072312 7.038842 22 C 6.072251 9.922801 11.637178 6.956682 7.940663 23 C 6.758155 10.190885 11.223006 6.760372 7.982911 24 C 6.291549 9.291968 9.926336 5.609507 7.129941 25 C 4.977348 7.977225 8.988299 4.475744 6.116421 26 C 5.273677 2.369966 3.620787 2.360647 3.012763 27 C 6.427596 3.618424 2.346101 2.654527 3.657219 28 C 7.590325 4.070281 1.346371 4.037359 4.668662 29 C 7.836053 3.613990 2.350091 4.948534 5.139284 30 C 6.924173 2.343784 3.605895 4.797234 4.700444 31 C 5.610815 1.356928 4.059894 3.683476 3.672290 32 H 8.043607 6.911466 6.816598 4.792594 3.126666 33 H 6.810148 3.412963 5.072982 4.313405 2.133313 34 H 4.118326 4.772387 5.745008 0.977321 3.240422 35 H 2.847628 2.278099 6.220823 3.355076 4.117222 36 H 2.453610 7.246246 10.609989 6.049193 6.882199 37 H 4.423344 8.706492 11.363632 6.572416 7.290244 38 H 6.768848 10.780683 12.682865 7.975975 8.785739 39 H 7.115212 9.734164 9.768866 5.796879 7.455322 40 H 4.919329 7.364923 7.983792 3.631668 5.625072 41 H 6.569771 4.507229 2.584535 2.261189 3.778261 42 H 8.867650 4.502956 2.590950 5.991514 6.106623 43 H 7.360461 2.554612 4.506179 5.763677 5.426606 44 H 4.183713 2.295768 6.144691 3.359311 2.073716 45 H 3.538547 3.824735 6.766941 2.721898 2.044208 46 H 4.193538 4.642364 5.468549 2.623276 5.181307 47 H 3.433448 4.388071 6.569956 3.939849 5.961138 48 H 4.592847 3.471888 4.882120 3.367060 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446273 6.433056 0.000000 9 N 9.149643 11.238013 7.628204 0.000000 10 C 1.317537 1.358380 5.739670 9.921892 0.000000 11 C 2.200613 1.319532 5.666046 11.312265 2.087780 12 C 2.439963 3.603119 3.364683 10.017213 3.477301 13 C 3.301185 4.419317 2.967036 9.999651 4.296968 14 C 4.615592 5.900734 2.476411 10.045323 5.734072 15 C 5.743592 6.938591 3.180595 10.374867 6.788862 16 C 4.730081 6.442867 1.300683 8.885560 5.999762 17 C 6.069629 8.068498 2.302822 7.749391 7.381747 18 C 5.264925 7.383038 1.381667 6.857043 6.568164 19 C 8.225370 10.371397 6.488112 1.157412 9.082905 20 C 5.638398 7.871973 2.467405 5.383560 6.859851 21 C 6.542042 8.786791 3.729545 4.825830 7.718095 22 C 7.256074 9.501106 4.874461 3.505117 8.324597 23 C 7.174933 9.385355 5.086532 2.591370 8.152597 24 C 6.358873 8.532156 4.254287 3.505622 7.340890 25 C 5.538129 7.736784 2.876150 4.827002 6.653633 26 C 4.022516 4.375437 4.426657 11.337056 4.657466 27 C 4.394834 4.490094 5.188099 11.514259 4.783092 28 C 5.475394 5.062820 6.534031 12.829551 5.626614 29 C 6.165450 5.513494 7.204908 13.912963 6.296378 30 C 5.906833 5.416524 6.681882 13.776344 6.201167 31 C 4.902533 4.865353 5.356503 12.553122 5.429374 32 H 2.098305 2.151006 6.362245 9.626170 1.081066 33 H 3.229542 2.145963 6.159859 12.257952 3.146821 34 H 3.250967 5.040527 1.919403 8.150767 4.394056 35 H 5.092219 6.131463 3.316624 10.936887 6.147809 36 H 6.944594 8.963048 3.345285 7.701479 8.241171 37 H 6.912804 9.107684 4.065512 5.629620 8.111849 38 H 8.083687 10.306759 5.830602 3.487352 9.119271 39 H 6.614250 8.679199 4.894440 3.488308 7.477523 40 H 5.132483 7.229301 2.532392 5.639946 6.226866 41 H 4.190503 4.564328 4.939438 10.715996 4.592714 42 H 7.110768 6.237341 8.277524 14.915208 7.119284 43 H 6.700307 6.081460 7.437693 14.683022 6.966170 44 H 3.266170 3.955056 4.073584 10.944273 4.121105 45 H 2.527595 4.182785 2.756302 9.188809 3.751508 46 H 5.641509 6.970101 3.005540 9.657367 6.672245 47 H 6.642026 7.926306 3.474402 10.554442 7.748528 48 H 6.090393 6.952465 4.187092 11.338904 6.994742 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391221 1.551710 0.000000 14 C 4.799095 2.544391 1.563218 0.000000 15 C 5.897960 3.918813 2.562575 1.535152 0.000000 16 C 5.462760 2.976871 2.526383 1.506942 2.481670 17 C 7.239342 4.809244 4.825237 3.916771 4.664975 18 C 6.686723 4.391031 4.274911 3.672838 4.350969 19 C 10.358881 8.947538 8.922159 8.919699 9.278005 20 C 7.392104 5.362207 5.284752 4.937136 5.489402 21 C 8.368817 6.395407 6.521802 6.142934 6.775359 22 C 9.241287 7.469252 7.585905 7.340153 7.892947 23 C 9.242771 7.657908 7.619932 7.538559 7.942979 24 C 8.368272 6.821604 6.596016 6.599907 6.886269 25 C 7.400573 5.630693 5.344949 5.240331 5.575392 26 C 3.313278 2.515617 1.525462 2.537333 2.997958 27 C 3.739402 3.584013 2.536382 3.621034 3.662622 28 C 4.396852 4.719116 3.806072 4.763636 4.651817 29 C 4.696355 5.076620 4.348426 5.118538 5.091738 30 C 4.358712 4.386318 3.844261 4.417076 4.634061 31 C 3.668594 3.103780 2.557276 3.122682 3.614822 32 H 3.131498 4.464129 5.221919 6.638112 7.639216 33 H 1.080374 2.860537 3.598429 4.874909 5.922691 34 H 4.402969 2.664269 1.930552 2.481559 3.076720 35 H 4.909620 2.738034 2.163823 1.091717 2.153291 36 H 8.162214 5.770390 5.884775 4.952556 5.661484 37 H 8.609238 6.547655 6.810496 6.305244 7.047586 38 H 10.073055 8.327186 8.544900 8.268955 8.870005 39 H 8.618368 7.278132 6.937964 7.076289 7.229372 40 H 6.860551 5.149731 4.633864 4.619334 4.804964 41 H 4.035666 3.830587 2.733480 3.865119 3.816592 42 H 5.526379 6.123577 5.431235 6.168402 6.054527 43 H 4.998970 5.062657 4.689746 5.088634 5.344810 44 H 2.720001 1.089653 2.184920 2.812915 4.224996 45 H 3.297553 1.089277 2.176729 2.737806 4.183528 46 H 6.080251 4.222732 2.784163 2.169376 1.091283 47 H 6.848256 4.710689 3.511988 2.171191 1.091842 48 H 5.884082 4.244449 2.834368 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737587 6.605414 5.699634 0.000000 20 C 3.598329 2.533136 1.473561 4.226147 0.000000 21 C 4.717553 3.027118 2.500925 3.716496 1.399122 22 C 5.973051 4.402185 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433958 2.792190 24 C 5.542440 4.933607 3.763202 2.452099 2.418957 25 C 4.161079 3.753899 2.487165 3.717338 1.398343 26 C 3.869692 6.254444 5.761816 10.288137 6.767204 27 C 4.877261 7.243177 6.561544 10.529931 7.377574 28 C 6.126795 8.530551 7.910210 11.865528 8.754886 29 C 6.576017 8.989354 8.553843 12.909697 9.549060 30 C 5.870178 8.219179 7.962879 12.722580 9.092996 31 C 4.531500 6.861745 6.611894 11.479011 7.764488 32 H 6.786250 7.985544 7.083695 8.881470 7.164887 33 H 5.739798 7.647137 7.230566 11.274400 8.085667 34 H 2.440169 4.189452 3.174849 7.094361 3.780343 35 H 2.120360 4.267168 4.332008 9.797896 5.703128 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820199 2.742016 2.723897 4.581598 2.158321 38 H 6.858761 5.066108 4.644114 2.672999 3.401445 39 H 6.184532 5.870670 4.631905 2.673275 3.401507 40 H 3.784652 4.022177 2.686878 4.590108 2.148096 41 H 4.899691 7.145398 6.290327 9.774578 6.920012 42 H 7.639166 10.054618 9.629363 13.927640 10.618850 43 H 6.510982 8.775598 8.659550 13.611215 9.864635 44 H 3.387403 5.160539 5.010280 9.858567 6.122754 45 H 2.569731 3.956304 3.547282 8.105625 4.479154 46 H 2.769323 4.791358 4.198150 8.597455 5.102186 47 H 2.685115 4.464708 4.392244 9.448183 5.588259 48 H 3.436938 5.698728 5.407200 10.257810 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784331 2.422004 1.397438 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031689 9.070652 9.025599 7.924994 6.718391 27 C 8.702128 9.608997 9.365636 8.151580 7.069290 28 C 10.082229 10.990401 10.724524 9.489507 8.430284 29 C 10.838921 11.846046 11.706399 10.526758 9.387005 30 C 10.316535 11.422573 11.444982 10.360284 9.132840 31 C 8.963039 10.091857 10.173760 9.140331 7.882236 32 H 7.933198 8.371757 8.094768 7.336694 6.840920 33 H 9.088269 10.046486 10.107253 9.217168 8.168639 34 H 5.104781 5.995525 5.839048 4.726577 3.538823 35 H 6.797027 8.065428 8.393812 7.543030 6.170840 36 H 2.929243 4.246304 5.260325 5.271299 4.275243 37 H 1.083871 2.131757 3.383441 3.867996 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388172 2.140564 1.082823 41 H 8.263479 9.056103 8.681133 7.414164 6.432773 42 H 11.915629 12.912013 12.743977 11.543904 10.425608 43 H 11.040880 12.198998 12.304972 11.266945 10.007011 44 H 7.076622 8.228813 8.539750 7.771802 6.543339 45 H 5.409869 6.502984 6.797795 6.086118 4.904860 46 H 6.455293 7.445036 7.325395 6.172396 4.940711 47 H 6.782686 7.941622 8.097458 7.135923 5.821837 48 H 7.837353 8.942454 8.944992 7.838087 6.554933 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625810 5.612839 6.429492 7.189251 7.200330 33 H 3.166082 3.689877 4.094539 4.083634 3.606125 34 H 3.200412 3.617339 4.999669 5.880583 5.636091 35 H 2.762725 4.037451 4.989199 5.046321 4.094279 36 H 7.309001 8.318839 9.600989 10.029789 9.215800 37 H 8.331445 9.142368 10.508244 11.151026 10.504481 38 H 10.045939 10.630040 12.013196 12.838812 12.368853 39 H 8.148925 8.191547 9.476927 10.606742 10.581655 40 H 5.904818 6.139066 7.477996 8.484401 8.322676 41 H 2.145778 1.081263 2.143848 3.400155 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867049 3.375411 2.163417 1.083321 44 H 2.740083 3.988217 4.920626 4.975772 4.040426 45 H 3.461014 4.488535 5.708028 6.129241 5.423523 46 H 3.319634 3.649044 4.727759 5.433461 5.217266 47 H 4.007832 4.724253 5.633806 5.956954 5.404917 48 H 2.671940 3.194765 3.927317 4.236433 3.850205 31 32 33 34 35 31 C 0.000000 32 H 6.466160 0.000000 33 H 3.108874 4.161423 0.000000 34 H 4.434558 5.024654 4.982113 0.000000 35 H 2.827978 7.126641 4.779791 3.483583 0.000000 36 H 7.861030 8.796552 8.574230 5.230117 5.211524 37 H 9.129065 8.394346 9.261569 5.632561 6.806431 38 H 11.022707 9.124491 10.880931 7.017729 8.931497 39 H 9.437522 7.383143 9.493978 5.012676 8.081807 40 H 7.130651 6.480245 7.591209 2.756572 5.632990 41 H 3.363420 5.278890 4.253313 3.182836 4.521331 42 H 3.383811 7.967517 4.847978 6.933369 6.052487 43 H 2.132504 7.986072 4.103013 6.554082 4.562784 44 H 2.800205 5.158836 2.677544 3.644829 2.561056 45 H 4.099031 4.602625 3.783840 2.559391 3.028845 46 H 4.242157 7.415419 6.259547 2.653533 3.060121 47 H 4.428730 8.596355 6.840302 3.881593 2.514092 48 H 3.069365 7.887885 5.750533 3.754545 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708578 2.455944 0.000000 39 H 6.282704 4.951728 4.298251 0.000000 40 H 4.744389 4.292328 4.950965 2.470188 0.000000 41 H 8.221347 8.814990 10.099510 7.351504 5.456584 42 H 11.091053 12.233279 13.909969 11.582875 9.502744 43 H 9.723366 11.145016 13.113409 11.541141 9.239219 44 H 6.056199 7.087197 9.032627 8.286689 6.107743 45 H 4.864772 5.513147 7.318801 6.655971 4.598733 46 H 5.798898 6.885446 8.468986 6.399687 4.061982 47 H 5.351660 6.963046 8.869710 7.555637 5.164627 48 H 6.691885 8.110858 9.929659 8.105746 5.719967 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478998 5.974886 4.514108 0.000000 45 H 4.571366 7.187005 6.069619 1.770111 0.000000 46 H 3.490855 6.387160 6.050615 4.763280 4.411688 47 H 4.893547 6.870042 5.983090 4.908904 4.829182 48 H 3.557995 5.131478 4.544755 4.417716 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724520 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490488240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000016 -0.000020 0.000021 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2072 699. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000028 0.000000688 0.000000211 2 9 0.000000024 0.000001219 0.000000574 3 9 -0.000000665 0.000000477 0.000000093 4 8 -0.000000334 0.000000303 -0.000000335 5 7 0.000000522 -0.000001033 0.000000513 6 7 0.000000404 -0.000000058 0.000000155 7 7 0.000001192 -0.000000547 0.000000606 8 7 0.000000082 -0.000000366 -0.000000249 9 7 -0.000000391 -0.000002191 -0.000001062 10 6 0.000001240 -0.000000765 0.000000144 11 6 0.000000965 0.000000077 0.000000498 12 6 0.000000754 0.000000808 0.000000473 13 6 0.000000210 0.000000079 0.000000549 14 6 -0.000000360 0.000000419 -0.000000009 15 6 -0.000000715 0.000000569 -0.000000233 16 6 -0.000000586 0.000001198 0.000000356 17 6 0.000000033 0.000000371 0.000000110 18 6 -0.000000162 0.000000066 -0.000000225 19 6 -0.000000526 -0.000001676 -0.000001127 20 6 -0.000000318 -0.000000542 -0.000000462 21 6 -0.000000044 -0.000000666 -0.000000120 22 6 -0.000000418 -0.000000966 -0.000000456 23 6 -0.000000195 -0.000001431 -0.000000708 24 6 -0.000000533 -0.000001162 -0.000001003 25 6 -0.000000292 -0.000000888 -0.000000572 26 6 0.000000338 0.000000479 0.000000182 27 6 -0.000000492 0.000000406 0.000000293 28 6 0.000000248 0.000000506 -0.000000280 29 6 -0.000000166 0.000000943 0.000000552 30 6 0.000000002 0.000001188 0.000000545 31 6 0.000000500 0.000000925 0.000000269 32 1 0.000000995 -0.000001206 0.000000184 33 1 0.000000907 0.000000191 0.000000582 34 1 -0.000000088 -0.000000161 -0.000000117 35 1 -0.000000014 0.000000748 0.000000512 36 1 -0.000000085 0.000000184 0.000000033 37 1 0.000000084 -0.000000479 -0.000000129 38 1 -0.000000066 -0.000001203 -0.000000530 39 1 -0.000000617 -0.000001398 -0.000000987 40 1 -0.000000517 -0.000000645 -0.000000585 41 1 -0.000000267 0.000000039 -0.000000043 42 1 -0.000000020 0.000001103 0.000000365 43 1 0.000000258 0.000001452 0.000000739 44 1 0.000000753 0.000000314 0.000000797 45 1 0.000000515 -0.000000002 0.000000225 46 1 -0.000000774 0.000000584 -0.000000274 47 1 -0.000000700 0.000001085 -0.000000081 48 1 -0.000000652 0.000000964 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002191 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000714 RMS 0.000000138 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 19 46 DE= 1.56D-10 DEPred=-5.84D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00290 0.00337 0.00441 0.00579 Eigenvalues --- 0.00846 0.01020 0.01276 0.01540 0.01653 Eigenvalues --- 0.01834 0.01950 0.02086 0.02125 0.02126 Eigenvalues --- 0.02177 0.02189 0.02219 0.02226 0.02233 Eigenvalues --- 0.02236 0.02240 0.02264 0.02268 0.02286 Eigenvalues --- 0.02292 0.02302 0.02317 0.02337 0.02451 Eigenvalues --- 0.02517 0.02576 0.02844 0.03381 0.04361 Eigenvalues --- 0.04800 0.04978 0.05167 0.05452 0.05534 Eigenvalues --- 0.05613 0.05999 0.06747 0.07038 0.07154 Eigenvalues --- 0.07450 0.08485 0.08546 0.09572 0.12788 Eigenvalues --- 0.15066 0.15554 0.15832 0.15975 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16026 0.16090 0.16259 0.17416 0.17463 Eigenvalues --- 0.18817 0.19490 0.21010 0.22024 0.22101 Eigenvalues --- 0.22605 0.23054 0.23234 0.23443 0.23686 Eigenvalues --- 0.24143 0.24595 0.24872 0.24940 0.25001 Eigenvalues --- 0.25091 0.25337 0.25796 0.26379 0.26789 Eigenvalues --- 0.28472 0.29367 0.29527 0.30294 0.31155 Eigenvalues --- 0.32843 0.33026 0.34040 0.34545 0.34660 Eigenvalues --- 0.34707 0.34947 0.35019 0.35209 0.35491 Eigenvalues --- 0.35538 0.35568 0.35596 0.35610 0.35690 Eigenvalues --- 0.35950 0.35972 0.36102 0.36316 0.37169 Eigenvalues --- 0.39018 0.40645 0.40776 0.42592 0.42781 Eigenvalues --- 0.43449 0.44588 0.45878 0.46112 0.46907 Eigenvalues --- 0.47120 0.47298 0.47484 0.47944 0.48157 Eigenvalues --- 0.48588 0.49063 0.49836 0.51591 0.52258 Eigenvalues --- 0.52722 0.53389 0.54074 0.55867 0.60052 Eigenvalues --- 0.65236 0.67128 1.30921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.17081020D-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. 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2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.544033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926432 6.673795 2 9 0 -1.988847 10.819402 2.821672 3 9 0 2.368149 9.375471 -0.054393 4 8 0 1.084419 8.418269 4.470435 5 7 0 1.125786 11.197760 5.089099 6 7 0 2.143760 10.918687 5.934746 7 7 0 2.701429 12.623958 4.566398 8 7 0 -0.492433 7.381506 6.490012 9 7 0 3.769459 4.254655 11.989880 10 6 0 3.060373 11.797190 5.582670 11 6 0 1.479440 12.213733 4.284222 12 6 0 -0.101770 10.427965 5.116086 13 6 0 -0.055046 9.191346 4.179926 14 6 0 -1.351269 8.339416 4.374024 15 6 0 -1.369238 7.118143 3.444045 16 6 0 -1.478480 7.879646 5.803466 17 6 0 -2.193905 7.228565 8.034225 18 6 0 -0.874598 7.012629 7.765506 19 6 0 2.985448 4.722408 11.278448 20 6 0 0.120964 6.429657 8.682229 21 6 0 -0.114492 6.371191 10.060156 22 6 0 0.818220 5.809882 10.914100 23 6 0 2.013886 5.301705 10.397132 24 6 0 2.264384 5.361697 9.023638 25 6 0 1.322412 5.922182 8.177891 26 6 0 0.070075 9.649266 2.730205 27 6 0 1.179240 9.294618 1.966534 28 6 0 1.283832 9.733941 0.658679 29 6 0 0.321193 10.524497 0.058037 30 6 0 -0.790604 10.885538 0.808425 31 6 0 -0.892527 10.445719 2.114777 32 1 0 4.019173 11.848623 6.079420 33 1 0 0.823846 12.619204 3.527256 34 1 0 0.912128 7.972866 5.323130 35 1 0 -2.207679 8.975058 4.140858 36 1 0 -2.744177 7.002745 8.934827 37 1 0 -1.027576 6.781932 10.475302 38 1 0 0.628881 5.770672 11.980348 39 1 0 3.191627 4.967487 8.624428 40 1 0 1.511136 5.963307 7.112435 41 1 0 1.954123 8.677040 2.399299 42 1 0 0.441630 10.846924 -0.968927 43 1 0 -1.578958 11.502564 0.394467 44 1 0 -0.929808 11.080974 4.841725 45 1 0 -0.239740 10.104716 6.147104 46 1 0 -0.487258 6.499175 3.616931 47 1 0 -2.260352 6.514501 3.627484 48 1 0 -1.377486 7.428145 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647688 4.234244 4.799819 0.000000 5 N 5.482242 3.871088 5.596402 2.847811 0.000000 6 N 5.977753 5.174894 6.188833 3.085206 1.352506 7 N 7.665850 5.319697 5.658220 4.506856 2.188586 8 N 2.551354 5.245484 7.415394 2.764061 4.375499 9 N 9.341984 12.661360 13.162482 9.004842 10.139847 10 C 7.255124 5.837277 6.174170 4.069222 2.084599 11 C 6.630305 4.014004 5.260143 3.820506 1.343540 12 C 4.117957 2.996435 5.825984 2.421319 1.449209 13 C 4.045220 2.869670 4.882134 1.407275 2.499332 14 C 2.847135 2.994434 5.875232 2.438870 3.849320 15 C 3.697722 3.804022 5.594878 2.960446 5.057136 16 C 1.734535 4.218262 7.165790 2.938628 4.278130 17 C 1.718370 6.332999 9.531384 4.986322 5.953875 18 C 2.540023 6.338341 8.789155 4.083021 5.355373 19 C 8.187359 11.551364 12.266431 7.976361 9.148583 20 C 3.984786 7.620190 9.489795 4.756262 6.054342 21 C 4.699642 8.700313 10.839433 6.072306 7.038854 22 C 6.072252 9.922818 11.637162 6.956677 7.940684 23 C 6.758155 10.190901 11.222987 6.760371 7.982945 24 C 6.291549 9.291981 9.926318 5.609511 7.129982 25 C 4.977347 7.977236 8.988285 4.475748 6.116455 26 C 5.273671 2.369966 3.620786 2.360646 3.012763 27 C 6.427593 3.618425 2.346101 2.654524 3.657214 28 C 7.590325 4.070281 1.346371 4.037356 4.668659 29 C 7.836052 3.613990 2.350091 4.948531 5.139284 30 C 6.924171 2.343784 3.605895 4.797233 4.700447 31 C 5.610810 1.356928 4.059894 3.683476 3.672294 32 H 8.043575 6.911477 6.816599 4.792592 3.126666 33 H 6.810127 3.412972 5.072956 4.313390 2.133313 34 H 4.118320 4.772391 5.745002 0.977321 3.240426 35 H 2.847627 2.278101 6.220825 3.355077 4.117227 36 H 2.453609 7.246245 10.609985 6.049187 6.882180 37 H 4.423346 8.706507 11.363620 6.572408 7.290246 38 H 6.768850 10.780701 12.682847 7.975969 8.785756 39 H 7.115210 9.734177 9.768847 5.796885 7.455371 40 H 4.919327 7.364930 7.983780 3.631679 5.625112 41 H 6.569767 4.507230 2.584536 2.261184 3.778253 42 H 8.867651 4.502956 2.590950 5.991511 6.106623 43 H 7.360459 2.554612 4.506179 5.763676 5.426612 44 H 4.183687 2.295778 6.144691 3.359310 2.073717 45 H 3.538516 3.824742 6.766938 2.721896 2.044208 46 H 4.193557 4.642366 5.468551 2.623273 5.181302 47 H 3.433477 4.388077 6.569961 3.939847 5.961138 48 H 4.592864 3.471893 4.882126 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433067 0.000000 9 N 9.149692 11.238061 7.628202 0.000000 10 C 1.317537 1.358380 5.739683 9.921944 0.000000 11 C 2.200613 1.319532 5.666058 11.312307 2.087780 12 C 2.439962 3.603119 3.364699 10.017246 3.477301 13 C 3.301189 4.419315 2.967040 9.999657 4.296970 14 C 4.615595 5.900734 2.476408 10.045317 5.734074 15 C 5.743595 6.938588 3.180576 10.374829 6.788862 16 C 4.730076 6.442862 1.300684 8.885558 5.999756 17 C 6.069608 8.068481 2.302822 7.749391 7.381726 18 C 5.264927 7.383040 1.381667 6.857042 6.568165 19 C 8.225415 10.371441 6.488110 1.157412 9.082953 20 C 5.638417 7.871990 2.467405 5.383559 6.859868 21 C 6.542051 8.786802 3.729545 4.825830 7.718103 22 C 7.256094 9.501128 4.874460 3.505118 8.324617 23 C 7.174973 9.385391 5.086531 2.591370 8.152638 24 C 6.358926 8.532200 4.254284 3.505622 7.340942 25 C 5.538174 7.736820 2.876147 4.827002 6.653676 26 C 4.022522 4.375434 4.426658 11.337057 4.657469 27 C 4.394838 4.490084 5.188096 11.514249 4.783092 28 C 5.475399 5.062811 6.534028 12.829538 5.626615 29 C 6.165456 5.513490 7.204907 13.912955 6.296382 30 C 5.906840 5.416527 6.681885 13.776347 6.201173 31 C 4.902540 4.865356 5.356507 12.553129 5.429381 32 H 2.098305 2.151006 6.362257 9.626228 1.081065 33 H 3.229542 2.145963 6.159870 12.257990 3.146822 34 H 3.250977 5.040526 1.919404 8.150767 4.394061 35 H 5.092224 6.131468 3.316625 10.936889 6.147814 36 H 6.944568 8.963027 3.345285 7.701481 8.241145 37 H 6.912797 9.107683 4.065513 5.629620 8.111842 38 H 8.083701 10.306777 5.830601 3.487353 9.119285 39 H 6.614318 8.679255 4.894437 3.488307 7.477591 40 H 5.132539 7.229342 2.532388 5.639946 6.226918 41 H 4.190505 4.564312 4.939431 10.715978 4.592709 42 H 7.110774 6.237337 8.277522 14.915199 7.119287 43 H 6.700316 6.081467 7.437696 14.683029 6.966178 44 H 3.266168 3.955059 4.073600 10.944308 4.121105 45 H 2.527591 4.182785 2.756322 9.188848 3.751506 46 H 5.641507 6.970092 3.005516 9.657318 6.672239 47 H 6.642027 7.926305 3.474378 10.554392 7.748527 48 H 6.090399 6.952466 4.187077 11.338866 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391217 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897958 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976869 2.526381 1.506942 2.481671 17 C 7.239329 4.809233 4.825230 3.916771 4.664978 18 C 6.686727 4.391037 4.274910 3.672836 4.350957 19 C 10.358920 8.947569 8.922165 8.919693 9.277969 20 C 7.392121 5.362224 5.284755 4.937132 5.489379 21 C 8.368832 6.395421 6.521803 6.142933 6.775342 22 C 9.241310 7.469272 7.585907 7.340151 7.892923 23 C 9.242805 7.657936 7.619937 7.538553 7.942946 24 C 8.368310 6.821636 6.596023 6.599899 6.886231 25 C 7.400604 5.630721 5.344956 5.240324 5.575357 26 C 3.313271 2.515617 1.525463 2.537334 2.997962 27 C 3.739389 3.584011 2.536381 3.621035 3.662625 28 C 4.396839 4.719115 3.806072 4.763638 4.651821 29 C 4.696349 5.076620 4.348426 5.118539 5.091743 30 C 4.358712 4.386321 3.844262 4.417078 4.634067 31 C 3.668595 3.103783 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221921 6.638113 7.639215 33 H 1.080374 2.860538 3.598422 4.874907 5.922686 34 H 4.402968 2.664276 1.930553 2.481557 3.076710 35 H 4.909625 2.738040 2.163824 1.091717 2.153292 36 H 8.162198 5.770376 5.884768 4.952556 5.661490 37 H 8.609243 6.547661 6.810495 6.305245 7.047577 38 H 10.073075 8.327203 8.544902 8.268954 8.869984 39 H 8.618414 7.278169 6.937973 7.076280 7.229327 40 H 6.860585 5.149762 4.633872 4.619323 4.804923 41 H 4.035648 3.830583 2.733478 3.865119 3.816593 42 H 5.526373 6.123578 5.431235 6.168404 6.054533 43 H 4.998975 5.062661 4.689748 5.088637 5.344816 44 H 2.720006 1.089653 2.184921 2.812919 4.225002 45 H 3.297555 1.089277 2.176728 2.737807 4.183529 46 H 6.080243 4.222731 2.784161 2.169376 1.091283 47 H 6.848255 4.710691 3.511989 2.171191 1.091842 48 H 5.884082 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717554 3.027119 2.500925 3.716496 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542437 4.933607 3.763201 2.452099 2.418957 25 C 4.161076 3.753899 2.487165 3.717337 1.398343 26 C 3.869691 6.254440 5.761815 10.288138 6.767205 27 C 4.877260 7.243173 6.561539 10.529921 7.377568 28 C 6.126794 8.530548 7.910205 11.865515 8.754879 29 C 6.576017 8.989352 8.553841 12.909690 9.549056 30 C 5.870178 8.219178 7.962880 12.722583 9.092998 31 C 4.531500 6.861744 6.611896 11.479018 7.764492 32 H 6.786244 7.985520 7.083694 8.881522 7.164903 33 H 5.739794 7.647128 7.230571 11.274435 8.085683 34 H 2.440167 4.189446 3.174846 7.094360 3.780341 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820201 2.742017 2.723897 4.581598 2.158321 38 H 6.858762 5.066109 4.644114 2.672999 3.401445 39 H 6.184528 5.870670 4.631904 2.673274 3.401507 40 H 3.784648 4.022177 2.686877 4.590108 2.148096 41 H 4.899689 7.145391 6.290318 9.774561 6.920001 42 H 7.639167 10.054617 9.629361 13.927631 10.618846 43 H 6.510983 8.775598 8.659553 13.611221 9.864640 44 H 3.387401 5.160528 5.010287 9.858600 6.122772 45 H 2.569727 3.956289 3.547290 8.105662 4.479176 46 H 2.769324 4.791361 4.198135 8.597408 5.102157 47 H 2.685115 4.464714 4.392228 9.448135 5.588230 48 H 3.436938 5.698732 5.407190 10.257774 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031689 9.070652 9.025600 7.924995 6.718392 27 C 8.702120 9.608988 9.365627 8.151572 7.069284 28 C 10.082221 10.990391 10.724513 9.489497 8.430276 29 C 10.838918 11.846042 11.706393 10.526751 9.387000 30 C 10.316540 11.422577 11.444984 10.360285 9.132840 31 C 8.963045 10.091864 10.173767 9.140336 7.882239 32 H 7.933203 8.371775 8.094810 7.336751 6.840965 33 H 9.088285 10.046510 10.107284 9.217200 8.168664 34 H 5.104776 5.995520 5.839047 4.726581 3.538828 35 H 6.797032 8.065433 8.393813 7.543028 6.170837 36 H 2.929244 4.246306 5.260327 5.271301 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263465 9.056087 8.681117 7.414151 6.432763 42 H 11.915626 12.912008 12.743969 11.543895 10.425601 43 H 11.040888 12.199007 12.304978 11.266948 10.007013 44 H 7.076639 8.228837 8.539780 7.771834 6.543366 45 H 5.409886 6.503009 6.797829 6.086158 4.904896 46 H 6.455268 7.445003 7.325352 6.172347 4.940666 47 H 6.782664 7.941591 8.097415 7.135872 5.821791 48 H 7.837337 8.942432 8.944960 7.838049 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625814 5.612841 6.429495 7.189257 7.200338 33 H 3.166069 3.689855 4.094517 4.083618 3.606119 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046323 4.094282 36 H 7.308996 8.318834 9.600986 10.029787 9.215799 37 H 8.331444 9.142360 10.508237 11.151025 10.504487 38 H 10.045939 10.630031 12.013187 12.838809 12.368858 39 H 8.148927 8.191539 9.476915 10.606733 10.581654 40 H 5.904819 6.139062 7.477989 8.484394 8.322674 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920628 4.975775 4.040431 45 H 3.461014 4.488533 5.708026 6.129241 5.423526 46 H 3.319635 3.649045 4.727761 5.433464 5.217270 47 H 4.007836 4.724256 5.633812 5.956961 5.404925 48 H 2.671946 3.194772 3.927325 4.236442 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466168 0.000000 33 H 3.108869 4.161423 0.000000 34 H 4.434559 5.024659 4.982109 0.000000 35 H 2.827980 7.126646 4.779796 3.483583 0.000000 36 H 7.861028 8.796522 8.574219 5.230111 5.211525 37 H 9.129072 8.394332 9.261579 5.632553 6.806440 38 H 11.022715 9.124501 10.880954 7.017723 8.931504 39 H 9.437526 7.383220 9.494015 5.012683 8.081802 40 H 7.130652 6.480302 7.591235 2.756583 5.632983 41 H 3.363420 5.278888 4.253289 3.182829 4.521331 42 H 3.383811 7.967522 4.847962 6.933366 6.052489 43 H 2.132504 7.986082 4.103013 6.554082 4.562787 44 H 2.800211 5.158836 2.677552 3.644834 2.561065 45 H 4.099034 4.602622 3.783843 2.559398 3.028850 46 H 4.242160 7.415414 6.259536 2.653518 3.060121 47 H 4.428736 8.596353 6.840301 3.881581 2.514094 48 H 3.069372 7.887889 5.750530 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744390 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814975 10.099492 7.351492 5.456577 42 H 11.091052 12.233279 13.909965 11.582863 9.502735 43 H 9.723367 11.145026 13.113419 11.541142 9.239217 44 H 6.056185 7.087207 9.032650 8.286724 6.107770 45 H 4.864754 5.513154 7.318823 6.656015 4.598772 46 H 5.798904 6.885429 8.468956 6.399631 4.061930 47 H 5.351669 6.963036 8.869683 7.555579 5.164574 48 H 6.691891 8.110850 9.929640 8.105701 5.719927 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974890 4.514115 0.000000 45 H 4.571361 7.187005 6.069622 1.770110 0.000000 46 H 3.490854 6.387163 6.050618 4.763282 4.411685 47 H 4.893548 6.870050 5.983099 4.908911 4.829182 48 H 3.557999 5.131486 4.544762 4.417725 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4489040013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000035 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1111 585. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 0.000000032 0.000000686 0.000000229 2 9 0.000000431 0.000001092 0.000000657 3 9 -0.000000401 0.000000406 -0.000000072 4 8 -0.000000138 -0.000000028 -0.000000044 5 7 0.000000797 -0.000000072 0.000000358 6 7 0.000000709 -0.000000630 0.000000172 7 7 0.000000955 -0.000000509 0.000000429 8 7 -0.000000133 0.000000070 -0.000000050 9 7 -0.000000487 -0.000002087 -0.000001166 10 6 0.000000947 -0.000000809 0.000000347 11 6 0.000000966 -0.000000137 0.000000509 12 6 0.000000478 0.000000175 0.000000408 13 6 0.000000046 0.000000326 0.000000124 14 6 -0.000000148 0.000000729 0.000000207 15 6 -0.000000628 0.000000872 -0.000000028 16 6 -0.000000333 0.000000420 0.000000055 17 6 -0.000000139 0.000000263 0.000000076 18 6 -0.000000127 -0.000000068 -0.000000222 19 6 -0.000000388 -0.000001835 -0.000000906 20 6 -0.000000229 -0.000000512 -0.000000269 21 6 -0.000000119 -0.000000686 -0.000000344 22 6 -0.000000164 -0.000001068 -0.000000542 23 6 -0.000000330 -0.000001343 -0.000000808 24 6 -0.000000502 -0.000001189 -0.000000770 25 6 -0.000000407 -0.000000767 -0.000000594 26 6 -0.000000014 0.000000557 0.000000184 27 6 -0.000000170 0.000000359 0.000000032 28 6 -0.000000143 0.000000542 0.000000107 29 6 -0.000000051 0.000000972 0.000000331 30 6 0.000000144 0.000001138 0.000000594 31 6 0.000000062 0.000000979 0.000000522 32 1 0.000001025 -0.000001143 0.000000171 33 1 0.000000958 0.000000191 0.000000673 34 1 -0.000000177 -0.000000146 -0.000000179 35 1 -0.000000022 0.000000963 0.000000335 36 1 -0.000000025 0.000000259 0.000000076 37 1 0.000000093 -0.000000502 -0.000000160 38 1 -0.000000037 -0.000001232 -0.000000491 39 1 -0.000000645 -0.000001368 -0.000000950 40 1 -0.000000551 -0.000000632 -0.000000585 41 1 -0.000000314 0.000000082 -0.000000163 42 1 -0.000000064 0.000001110 0.000000392 43 1 0.000000280 0.000001446 0.000000745 44 1 0.000000627 0.000000481 0.000000591 45 1 0.000000533 0.000000015 0.000000358 46 1 -0.000000769 0.000000543 -0.000000265 47 1 -0.000000774 0.000001056 -0.000000064 48 1 -0.000000652 0.000001031 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000025 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 19 47 DE= -1.51D-10 DEPred=-3.54D-11 R= 4.26D+00 Trust test= 4.26D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00262 0.00299 0.00439 0.00625 Eigenvalues --- 0.00844 0.01009 0.01312 0.01548 0.01650 Eigenvalues --- 0.01836 0.01946 0.02069 0.02126 0.02128 Eigenvalues --- 0.02176 0.02189 0.02219 0.02227 0.02232 Eigenvalues --- 0.02236 0.02238 0.02262 0.02265 0.02284 Eigenvalues --- 0.02295 0.02303 0.02319 0.02341 0.02467 Eigenvalues --- 0.02520 0.02562 0.02842 0.03360 0.04374 Eigenvalues --- 0.04812 0.04933 0.05157 0.05457 0.05536 Eigenvalues --- 0.05613 0.05999 0.06742 0.07037 0.07317 Eigenvalues --- 0.07460 0.08430 0.08560 0.09591 0.12820 Eigenvalues --- 0.15065 0.15555 0.15826 0.15978 0.15991 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16026 0.16094 0.16256 0.17370 0.17467 Eigenvalues --- 0.18777 0.19452 0.21327 0.22021 0.22090 Eigenvalues --- 0.22727 0.23074 0.23202 0.23438 0.23711 Eigenvalues --- 0.24149 0.24601 0.24866 0.24948 0.25002 Eigenvalues --- 0.25171 0.25502 0.25802 0.26394 0.26630 Eigenvalues --- 0.28471 0.29364 0.29532 0.30366 0.31179 Eigenvalues --- 0.32965 0.33163 0.34017 0.34555 0.34672 Eigenvalues --- 0.34709 0.34928 0.34975 0.35239 0.35495 Eigenvalues --- 0.35533 0.35570 0.35593 0.35609 0.35693 Eigenvalues --- 0.35952 0.35979 0.36106 0.36317 0.37283 Eigenvalues --- 0.38868 0.40541 0.40709 0.42584 0.42768 Eigenvalues --- 0.43473 0.44611 0.45858 0.46114 0.46915 Eigenvalues --- 0.47063 0.47311 0.47465 0.47980 0.48152 Eigenvalues --- 0.48595 0.49072 0.49771 0.51552 0.52179 Eigenvalues --- 0.52707 0.53382 0.54112 0.55903 0.60032 Eigenvalues --- 0.65369 0.67072 1.30899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.10187620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35760762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14054 D30 0.92748 0.00000 0.00000 -0.00000 -0.00000 0.92748 D31 3.04252 -0.00000 0.00000 -0.00000 -0.00000 3.04252 D32 -1.12207 -0.00000 0.00000 -0.00000 -0.00000 -1.12207 D33 3.05317 0.00000 0.00000 -0.00000 -0.00000 3.05317 D34 -1.11498 -0.00000 0.00000 -0.00000 -0.00000 -1.11498 D35 1.00362 -0.00000 0.00000 -0.00000 -0.00000 1.00362 D36 -1.13974 0.00000 0.00000 -0.00000 -0.00000 -1.13974 D37 0.97530 -0.00000 0.00000 -0.00000 -0.00000 0.97530 D38 3.09389 -0.00000 0.00000 -0.00000 -0.00000 3.09389 D39 -1.05532 -0.00000 0.00000 -0.00000 -0.00000 -1.05532 D40 1.07456 -0.00000 0.00000 -0.00000 -0.00000 1.07456 D41 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D42 3.11847 0.00000 0.00000 -0.00000 -0.00000 3.11847 D43 -1.03484 0.00000 0.00000 -0.00000 -0.00000 -1.03484 D44 1.03061 0.00000 0.00000 -0.00000 -0.00000 1.03061 D45 1.00825 0.00000 0.00000 -0.00000 -0.00000 1.00825 D46 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D47 -1.07961 0.00000 0.00000 -0.00000 -0.00000 -1.07961 D48 -0.00996 0.00000 0.00000 0.00000 0.00000 -0.00995 D49 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D50 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 D51 -1.05847 0.00000 0.00000 0.00000 0.00000 -1.05846 D52 -2.10662 0.00000 0.00000 0.00000 0.00000 -2.10662 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00373 -0.00000 0.00000 0.00000 0.00000 1.00373 D55 3.09775 -0.00000 0.00000 0.00000 0.00000 3.09776 D56 -1.09494 -0.00000 0.00000 0.00000 0.00000 -1.09494 D57 -1.14028 0.00000 0.00000 0.00000 0.00000 -1.14028 D58 0.95375 0.00000 0.00000 0.00000 0.00000 0.95375 D59 3.04425 0.00000 0.00000 0.00000 0.00000 3.04425 D60 3.08035 -0.00000 0.00000 0.00000 0.00000 3.08035 D61 -1.10880 -0.00000 0.00000 0.00000 0.00000 -1.10880 D62 0.98169 -0.00000 0.00000 0.00000 0.00000 0.98169 D63 2.38683 0.00000 0.00000 0.00001 0.00001 2.38684 D64 -0.78614 0.00000 0.00000 0.00001 0.00001 -0.78613 D65 -1.74344 -0.00000 0.00000 0.00001 0.00001 -1.74343 D66 1.36678 0.00000 0.00000 0.00001 0.00001 1.36679 D67 0.32611 0.00000 0.00000 0.00001 0.00001 0.32612 D68 -2.84686 0.00000 0.00000 0.00001 0.00001 -2.84685 D69 -0.01250 -0.00000 0.00000 -0.00000 -0.00000 -0.01250 D70 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D71 3.10690 0.00000 0.00000 0.00000 0.00000 3.10690 D72 -0.02172 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84392 -0.00000 0.00000 -0.00001 -0.00001 2.84390 D74 -0.29934 -0.00000 0.00000 -0.00001 -0.00001 -0.29935 D75 -0.31129 -0.00000 0.00000 -0.00001 -0.00001 -0.31130 D76 2.82863 -0.00000 0.00000 -0.00001 -0.00001 2.82863 D77 3.12969 0.00000 0.00000 0.00000 0.00000 3.12969 D78 -0.02945 0.00000 0.00000 0.00000 0.00000 -0.02945 D79 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D80 3.11379 -0.00000 0.00000 -0.00000 -0.00000 3.11379 D81 -3.13289 -0.00000 0.00000 -0.00000 -0.00000 -3.13289 D82 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D83 0.00707 -0.00000 0.00000 0.00000 0.00000 0.00707 D84 3.14071 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0.00000 0.01496 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000013 0.000004 NO Predicted change in Energy=-2.997347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978136 7.926411 6.673785 2 9 0 -1.988843 10.819411 2.821680 3 9 0 2.368140 9.375471 -0.054398 4 8 0 1.084416 8.418262 4.470430 5 7 0 1.125791 11.197749 5.089105 6 7 0 2.143761 10.918672 5.934755 7 7 0 2.701440 12.623942 4.566409 8 7 0 -0.492435 7.381504 6.490008 9 7 0 3.769470 4.254690 11.989888 10 6 0 3.060378 11.797172 5.582682 11 6 0 1.479451 12.213720 4.284229 12 6 0 -0.101768 10.427957 5.116089 13 6 0 -0.055048 9.191342 4.179924 14 6 0 -1.351272 8.339415 4.374020 15 6 0 -1.369245 7.118145 3.444036 16 6 0 -1.478484 7.879638 5.803460 17 6 0 -2.193910 7.228547 8.034216 18 6 0 -0.874601 7.012621 7.765500 19 6 0 2.985455 4.722435 11.278453 20 6 0 0.120963 6.429658 8.682226 21 6 0 -0.114491 6.371200 10.060154 22 6 0 0.818224 5.809899 10.914100 23 6 0 2.013891 5.301723 10.397134 24 6 0 2.264388 5.361706 9.023639 25 6 0 1.322412 5.922183 8.177890 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179235 9.294616 1.966531 28 6 0 1.283826 9.733943 0.658677 29 6 0 0.321191 10.524507 0.058041 30 6 0 -0.790603 10.885550 0.808432 31 6 0 -0.892527 10.445727 2.114782 32 1 0 4.019176 11.848602 6.079435 33 1 0 0.823861 12.619193 3.527261 34 1 0 0.912125 7.972858 5.323125 35 1 0 -2.207681 8.975059 4.140857 36 1 0 -2.744183 7.002721 8.934816 37 1 0 -1.027576 6.781941 10.475297 38 1 0 0.628886 5.770696 11.980348 39 1 0 3.191631 4.967496 8.624431 40 1 0 1.511136 5.963301 7.112433 41 1 0 1.954115 8.677032 2.399291 42 1 0 0.441628 10.846937 -0.968923 43 1 0 -1.578954 11.502583 0.394478 44 1 0 -0.929804 11.080971 4.841730 45 1 0 -0.239739 10.104705 6.147106 46 1 0 -0.487267 6.499174 3.616919 47 1 0 -2.260361 6.514505 3.627472 48 1 0 -1.377492 7.428152 2.397803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918015 0.000000 3 F 8.714981 5.416650 0.000000 4 O 4.647690 4.234243 4.799820 0.000000 5 N 5.482252 3.871085 5.596405 2.847810 0.000000 6 N 5.977761 5.174892 6.188842 3.085208 1.352505 7 N 7.665861 5.319696 5.658225 4.506853 2.188586 8 N 2.551354 5.245482 7.415393 2.764059 4.375490 9 N 9.341984 12.661349 13.162482 9.004837 10.139817 10 C 7.255133 5.837275 6.174180 4.069222 2.084599 11 C 6.630316 4.014002 5.260143 3.820502 1.343540 12 C 4.117967 2.996432 5.825986 2.421319 1.449209 13 C 4.045224 2.869669 4.882134 1.407275 2.499332 14 C 2.847135 2.994435 5.875230 2.438870 3.849320 15 C 3.697716 3.804024 5.594873 2.960446 5.057136 16 C 1.734535 4.218263 7.165789 2.938628 4.278131 17 C 1.718370 6.333000 9.531383 4.986322 5.953877 18 C 2.540023 6.338339 8.789154 4.083020 5.355366 19 C 8.187359 11.551354 12.266431 7.976356 9.148555 20 C 3.984787 7.620185 9.489795 4.756260 6.054328 21 C 4.699642 8.700304 10.839431 6.072302 7.038835 22 C 6.072252 9.922807 11.637160 6.956672 7.940660 23 C 6.758155 10.190892 11.222987 6.760367 7.982920 24 C 6.291549 9.291976 9.926320 5.609508 7.129962 25 C 4.977347 7.977233 8.988287 4.475747 6.116441 26 C 5.273674 2.369966 3.620786 2.360646 3.012764 27 C 6.427594 3.618425 2.346101 2.654524 3.657217 28 C 7.590325 4.070281 1.346371 4.037356 4.668661 29 C 7.836054 3.613990 2.350091 4.948531 5.139284 30 C 6.924174 2.343784 3.605895 4.797233 4.700447 31 C 5.610814 1.356928 4.059894 3.683476 3.672294 32 H 8.043583 6.911476 6.816612 4.792594 3.126666 33 H 6.810140 3.412970 5.072949 4.313384 2.133313 34 H 4.118322 4.772390 5.745003 0.977321 3.240423 35 H 2.847629 2.278103 6.220823 3.355077 4.117227 36 H 2.453610 7.246247 10.609984 6.049187 6.882184 37 H 4.423346 8.706495 11.363616 6.572403 7.290227 38 H 6.768850 10.780688 12.682844 7.975963 8.785730 39 H 7.115210 9.734174 9.768851 5.796883 7.455352 40 H 4.919327 7.364931 7.983785 3.631680 5.625103 41 H 6.569767 4.507229 2.584536 2.261184 3.778257 42 H 8.867652 4.502956 2.590950 5.991511 6.106624 43 H 7.360463 2.554612 4.506179 5.763676 5.426610 44 H 4.183699 2.295774 6.144692 3.359310 2.073717 45 H 3.538527 3.824739 6.766939 2.721896 2.044207 46 H 4.193550 4.642368 5.468547 2.623273 5.181302 47 H 3.433468 4.388080 6.569956 3.939848 5.961138 48 H 4.592858 3.471896 4.882121 3.367060 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446279 6.433058 0.000000 9 N 9.149656 11.238020 7.628202 0.000000 10 C 1.317537 1.358380 5.739673 9.921901 0.000000 11 C 2.200613 1.319532 5.666050 11.312273 2.087780 12 C 2.439962 3.603120 3.364692 10.017226 3.477301 13 C 3.301191 4.419314 2.967037 9.999649 4.296971 14 C 4.615595 5.900734 2.476408 10.045318 5.734074 15 C 5.743596 6.938588 3.180582 10.374842 6.788863 16 C 4.730076 6.442862 1.300684 8.885559 5.999756 17 C 6.069608 8.068483 2.302822 7.749391 7.381727 18 C 5.264918 7.383032 1.381667 6.857042 6.568156 19 C 8.225382 10.371403 6.488110 1.157412 9.082913 20 C 5.638400 7.871973 2.467405 5.383559 6.859849 21 C 6.542027 8.786779 3.729544 4.825830 7.718077 22 C 7.256065 9.501098 4.874459 3.505117 8.324584 23 C 7.174943 9.385359 5.086531 2.591370 8.152603 24 C 6.358901 8.532174 4.254285 3.505622 7.340913 25 C 5.538155 7.736800 2.876149 4.827002 6.653655 26 C 4.022526 4.375435 4.426656 11.337050 4.657472 27 C 4.394846 4.490088 5.188094 11.514245 4.783099 28 C 5.475406 5.062815 6.534026 12.829535 5.626623 29 C 6.165460 5.513493 7.204905 13.912951 6.296387 30 C 5.906842 5.416527 6.681883 13.776339 6.201176 31 C 4.902542 4.865356 5.356504 12.553121 5.429382 32 H 2.098305 2.151006 6.362246 9.626178 1.081066 33 H 3.229542 2.145963 6.159862 12.257960 3.146822 34 H 3.250975 5.040521 1.919402 8.150762 4.394057 35 H 5.092224 6.131469 3.316625 10.936887 6.147815 36 H 6.944569 8.963031 3.345285 7.701481 8.241146 37 H 6.912774 9.107661 4.065511 5.629620 8.111818 38 H 8.083669 10.306743 5.830600 3.487353 9.119248 39 H 6.614293 8.679227 4.894439 3.488308 7.477562 40 H 5.132527 7.229329 2.532391 5.639946 6.226904 41 H 4.190515 4.564317 4.939430 10.715977 4.592719 42 H 7.110779 6.237339 8.277521 14.915195 7.119293 43 H 6.700316 6.081466 7.437695 14.683021 6.966179 44 H 3.266167 3.955060 4.073594 10.944288 4.121105 45 H 2.527589 4.182785 2.756313 9.188826 3.751505 46 H 5.641509 6.970091 3.005523 9.657335 6.672240 47 H 6.642028 7.926304 3.474386 10.554412 7.748528 48 H 6.090401 6.952465 4.187081 11.338879 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391215 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897956 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976870 2.526382 1.506942 2.481671 17 C 7.239333 4.809236 4.825231 3.916771 4.664977 18 C 6.686721 4.391033 4.274908 3.672837 4.350961 19 C 10.358889 8.947550 8.922158 8.919694 9.277981 20 C 7.392107 5.362214 5.284751 4.937133 5.489387 21 C 8.368812 6.395406 6.521797 6.142932 6.775349 22 C 9.241284 7.469255 7.585900 7.340150 7.892933 23 C 9.242778 7.657919 7.619931 7.538554 7.942958 24 C 8.368288 6.821623 6.596019 6.599902 6.886243 25 C 7.400588 5.630712 5.344953 5.240327 5.575368 26 C 3.313270 2.515617 1.525463 2.537334 2.997960 27 C 3.739388 3.584013 2.536381 3.621033 3.662621 28 C 4.396839 4.719116 3.806072 4.763636 4.651818 29 C 4.696347 5.076620 4.348426 5.118539 5.091742 30 C 4.358709 4.386320 3.844262 4.417078 4.634067 31 C 3.668593 3.103781 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221923 6.638114 7.639217 33 H 1.080373 2.860538 3.598418 4.874906 5.922683 34 H 4.402962 2.664274 1.930552 2.481558 3.076712 35 H 4.909626 2.738040 2.163824 1.091717 2.153292 36 H 8.162204 5.770380 5.884769 4.952556 5.661488 37 H 8.609224 6.547646 6.810488 6.305242 7.047582 38 H 10.073047 8.327184 8.544893 8.268952 8.869993 39 H 8.618392 7.278157 6.937970 7.076283 7.229341 40 H 6.860574 5.149757 4.633873 4.619328 4.804934 41 H 4.035648 3.830585 2.733478 3.865116 3.816588 42 H 5.526371 6.123577 5.431235 6.168404 6.054532 43 H 4.998972 5.062659 4.689747 5.088637 5.344817 44 H 2.720007 1.089653 2.184922 2.812920 4.225002 45 H 3.297556 1.089277 2.176728 2.737807 4.183529 46 H 6.080240 4.222731 2.784161 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244453 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716496 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933607 3.763201 2.452099 2.418957 25 C 4.161078 3.753899 2.487165 3.717337 1.398343 26 C 3.869691 6.254441 5.761814 10.288132 6.767202 27 C 4.877259 7.243172 6.561538 10.529917 7.377566 28 C 6.126793 8.530547 7.910204 11.865513 8.754878 29 C 6.576017 8.989352 8.553840 12.909686 9.549055 30 C 5.870178 8.219179 7.962878 12.722577 9.092995 31 C 4.531501 6.861745 6.611894 11.479010 7.764489 32 H 6.786244 7.985519 7.083684 8.881476 7.164883 33 H 5.739795 7.647133 7.230566 11.274407 8.085671 34 H 2.440168 4.189447 3.174845 7.094356 3.780339 35 H 2.120359 4.267170 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742019 2.723897 4.581598 2.158321 38 H 6.858760 5.066110 4.644115 2.672999 3.401445 39 H 6.184530 5.870669 4.631904 2.673275 3.401507 40 H 3.784651 4.022176 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290317 9.774559 6.920000 42 H 7.639166 10.054617 9.629360 13.927627 10.618844 43 H 6.510984 8.775600 8.659551 13.611214 9.864636 44 H 3.387403 5.160532 5.010284 9.858582 6.122763 45 H 2.569728 3.956293 3.547285 8.105642 4.479164 46 H 2.769323 4.791359 4.198139 8.597424 5.102167 47 H 2.685115 4.464713 4.392234 9.448154 5.588241 48 H 3.436938 5.698731 5.407193 10.257786 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031683 9.070645 9.025595 7.924993 6.718391 27 C 8.702116 9.608984 9.365624 8.151571 7.069285 28 C 10.082217 10.990387 10.724510 9.489497 8.430277 29 C 10.838913 11.846037 11.706390 10.526751 9.387001 30 C 10.316533 11.422569 11.444979 10.360283 9.132840 31 C 8.963038 10.091856 10.173760 9.140333 7.882238 32 H 7.933175 8.371739 8.094771 7.336719 6.840942 33 H 9.088268 10.046487 10.107260 9.217180 8.168650 34 H 5.104772 5.995516 5.839043 4.726578 3.538826 35 H 6.797029 8.065430 8.393812 7.543029 6.170839 36 H 2.929246 4.246308 5.260327 5.271300 4.275242 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263462 9.056084 8.681116 7.414152 6.432763 42 H 11.915621 12.912003 12.743966 11.543895 10.425602 43 H 11.040880 12.198998 12.304972 11.266946 10.007012 44 H 7.076625 8.228819 8.539764 7.771822 6.543358 45 H 5.409870 6.502989 6.797811 6.086143 4.904884 46 H 6.455277 7.445015 7.325367 6.172362 4.940679 47 H 6.782675 7.941605 8.097431 7.135889 5.821805 48 H 7.837343 8.942440 8.944970 7.838061 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625819 5.612851 6.429506 7.189264 7.200342 33 H 3.166064 3.689849 4.094510 4.083611 3.606112 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037451 4.989199 5.046322 4.094282 36 H 7.308997 8.318833 9.600985 10.029787 9.215800 37 H 8.331437 9.142355 10.508232 11.151018 10.504478 38 H 10.045931 10.630025 12.013181 12.838801 12.368848 39 H 8.148926 8.191540 9.476918 10.606735 10.581654 40 H 5.904822 6.139065 7.477993 8.484398 8.322678 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988218 4.920628 4.975774 4.040429 45 H 3.461014 4.488534 5.708027 6.129241 5.423524 46 H 3.319634 3.649042 4.727758 5.433463 5.217271 47 H 4.007835 4.724253 5.633808 5.956959 5.404925 48 H 2.671944 3.194767 3.927321 4.236440 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466170 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434558 5.024656 4.982103 0.000000 35 H 2.827981 7.126646 4.779797 3.483583 0.000000 36 H 7.861030 8.796522 8.574226 5.230112 5.211525 37 H 9.129062 8.394306 9.261562 5.632548 6.806434 38 H 11.022704 9.124461 10.880929 7.017718 8.931499 39 H 9.437525 7.383187 9.493995 5.012681 8.081804 40 H 7.130655 6.480287 7.591225 2.756584 5.632987 41 H 3.363420 5.278900 4.253284 3.182830 4.521329 42 H 3.383811 7.967530 4.847955 6.933366 6.052489 43 H 2.132504 7.986084 4.103007 6.554082 4.562788 44 H 2.800209 5.158835 2.677555 3.644833 2.561065 45 H 4.099032 4.602621 3.783845 2.559396 3.028850 46 H 4.242161 7.415416 6.259531 2.653522 3.060121 47 H 4.428737 8.596354 6.840299 3.881584 2.514094 48 H 3.069373 7.887891 5.750525 3.754539 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317016 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814971 10.099489 7.351494 5.456580 42 H 11.091053 12.233271 13.909958 11.582866 9.502740 43 H 9.723369 11.145017 13.113408 11.541142 9.239221 44 H 6.056191 7.087192 9.032630 8.286713 6.107767 45 H 4.864758 5.513138 7.318802 6.656001 4.598765 46 H 5.798901 6.885436 8.468968 6.399648 4.061944 47 H 5.351667 6.963044 8.869698 7.555597 5.164587 48 H 6.691889 8.110854 9.929647 8.105715 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974888 4.514112 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490849 6.387162 6.050620 4.763282 4.411685 47 H 4.893543 6.870049 5.983100 4.908912 4.829182 48 H 3.557992 5.131484 4.544764 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493328148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000020 -0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2208. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2208. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000008 0.000000766 0.000000292 2 9 0.000000281 0.000001125 0.000000660 3 9 -0.000000409 0.000000424 -0.000000054 4 8 -0.000000158 -0.000000022 -0.000000117 5 7 0.000000652 -0.000000331 0.000000367 6 7 0.000000727 -0.000000512 0.000000240 7 7 0.000001105 -0.000000538 0.000000450 8 7 -0.000000199 -0.000000073 -0.000000118 9 7 -0.000000549 -0.000002140 -0.000001216 10 6 0.000000944 -0.000000782 0.000000258 11 6 0.000000929 -0.000000036 0.000000576 12 6 0.000000515 0.000000209 0.000000384 13 6 0.000000109 0.000000349 0.000000218 14 6 -0.000000184 0.000000566 0.000000138 15 6 -0.000000627 0.000000818 -0.000000089 16 6 -0.000000198 0.000000574 0.000000117 17 6 -0.000000032 0.000000318 0.000000088 18 6 -0.000000181 -0.000000071 -0.000000126 19 6 -0.000000213 -0.000001852 -0.000000788 20 6 -0.000000225 -0.000000502 -0.000000369 21 6 -0.000000067 -0.000000647 -0.000000348 22 6 -0.000000284 -0.000001076 -0.000000501 23 6 -0.000000428 -0.000001328 -0.000000796 24 6 -0.000000491 -0.000001146 -0.000000930 25 6 -0.000000450 -0.000000765 -0.000000564 26 6 0.000000031 0.000000561 0.000000230 27 6 -0.000000177 0.000000411 0.000000054 28 6 -0.000000169 0.000000585 0.000000068 29 6 -0.000000068 0.000000955 0.000000378 30 6 0.000000135 0.000001122 0.000000506 31 6 0.000000236 0.000000910 0.000000445 32 1 0.000000999 -0.000001153 0.000000168 33 1 0.000000931 0.000000205 0.000000644 34 1 -0.000000180 -0.000000120 -0.000000152 35 1 -0.000000023 0.000000940 0.000000380 36 1 -0.000000040 0.000000253 0.000000084 37 1 0.000000064 -0.000000502 -0.000000145 38 1 -0.000000044 -0.000001257 -0.000000514 39 1 -0.000000629 -0.000001389 -0.000000950 40 1 -0.000000523 -0.000000617 -0.000000576 41 1 -0.000000292 0.000000110 -0.000000136 42 1 -0.000000069 0.000001098 0.000000400 43 1 0.000000255 0.000001418 0.000000732 44 1 0.000000665 0.000000456 0.000000613 45 1 0.000000533 0.000000048 0.000000325 46 1 -0.000000786 0.000000570 -0.000000266 47 1 -0.000000769 0.000001061 -0.000000060 48 1 -0.000000655 0.000001011 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000051 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 19 48 DE= -8.64D-12 DEPred=-3.00D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00283 0.00320 0.00440 0.00636 Eigenvalues --- 0.00855 0.01019 0.01283 0.01539 0.01665 Eigenvalues --- 0.01837 0.01959 0.02072 0.02126 0.02131 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02233 Eigenvalues --- 0.02238 0.02242 0.02262 0.02265 0.02285 Eigenvalues --- 0.02292 0.02301 0.02329 0.02340 0.02452 Eigenvalues --- 0.02520 0.02769 0.02846 0.03425 0.04340 Eigenvalues --- 0.04805 0.04950 0.05167 0.05452 0.05534 Eigenvalues --- 0.05614 0.05997 0.06757 0.07034 0.07178 Eigenvalues --- 0.07556 0.08409 0.08548 0.09583 0.12802 Eigenvalues --- 0.15090 0.15506 0.15840 0.15975 0.15991 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16024 0.16094 0.16273 0.17456 0.17504 Eigenvalues --- 0.18820 0.19484 0.21164 0.21962 0.22042 Eigenvalues --- 0.22612 0.23052 0.23188 0.23440 0.23683 Eigenvalues --- 0.24143 0.24585 0.24870 0.24918 0.25000 Eigenvalues --- 0.25166 0.25318 0.25802 0.26401 0.26577 Eigenvalues --- 0.28473 0.29402 0.29585 0.30330 0.31171 Eigenvalues --- 0.32963 0.33040 0.34035 0.34558 0.34675 Eigenvalues --- 0.34704 0.34931 0.34970 0.35171 0.35496 Eigenvalues --- 0.35534 0.35570 0.35594 0.35612 0.35692 Eigenvalues --- 0.35935 0.35961 0.36099 0.36331 0.37243 Eigenvalues --- 0.38823 0.40507 0.40791 0.42674 0.42776 Eigenvalues --- 0.43455 0.44595 0.45893 0.46115 0.46912 Eigenvalues --- 0.47098 0.47321 0.47482 0.47974 0.48146 Eigenvalues --- 0.48591 0.49062 0.49854 0.51578 0.52179 Eigenvalues --- 0.52704 0.53398 0.54104 0.55876 0.60031 Eigenvalues --- 0.65323 0.67154 1.30801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.70160181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47585566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 -0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00001 0.00001 1.27170 D6 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93454 0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 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0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.886819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926468 6.673809 2 9 0 -1.988855 10.819384 2.821659 3 9 0 2.368163 9.375480 -0.054384 4 8 0 1.084425 8.418285 4.470444 5 7 0 1.125772 11.197777 5.089096 6 7 0 2.143740 10.918718 5.934754 7 7 0 2.701411 12.623978 4.566393 8 7 0 -0.492430 7.381503 6.490013 9 7 0 3.769446 4.254600 11.989864 10 6 0 3.060351 11.797222 5.582677 11 6 0 1.479427 12.213744 4.284212 12 6 0 -0.101780 10.427974 5.116081 13 6 0 -0.055045 9.191352 4.179927 14 6 0 -1.351262 8.339414 4.374026 15 6 0 -1.369219 7.118135 3.444054 16 6 0 -1.478474 7.879653 5.803470 17 6 0 -2.193894 7.228599 8.034239 18 6 0 -0.874592 7.012640 7.765511 19 6 0 2.985438 4.722366 11.278436 20 6 0 0.120967 6.429657 8.682231 21 6 0 -0.114477 6.371208 10.060161 22 6 0 0.818231 5.809886 10.914100 23 6 0 2.013881 5.301678 10.397125 24 6 0 2.264367 5.361652 9.023628 25 6 0 1.322399 5.922151 8.177886 26 6 0 0.070077 9.649266 2.730205 27 6 0 1.179248 9.294625 1.966539 28 6 0 1.283840 9.733942 0.658682 29 6 0 0.321196 10.524486 0.058034 30 6 0 -0.790607 10.885521 0.808416 31 6 0 -0.892530 10.445708 2.114770 32 1 0 4.019147 11.848666 6.079434 33 1 0 0.823837 12.619204 3.527237 34 1 0 0.912131 7.972877 5.323136 35 1 0 -2.207676 8.975048 4.140852 36 1 0 -2.744163 7.002792 8.934846 37 1 0 -1.027548 6.781973 10.475311 38 1 0 0.628902 5.770689 11.980350 39 1 0 3.191597 4.967418 8.624412 40 1 0 1.511113 5.963263 7.112426 41 1 0 1.954136 8.677057 2.399309 42 1 0 0.441633 10.846909 -0.968932 43 1 0 -1.578965 11.502538 0.394453 44 1 0 -0.929822 11.080978 4.841714 45 1 0 -0.239752 10.104729 6.147101 46 1 0 -0.487236 6.499174 3.616948 47 1 0 -2.260330 6.514488 3.627492 48 1 0 -1.377463 7.428131 2.397818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917994 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647682 4.234243 4.799821 0.000000 5 N 5.482215 3.871091 5.596400 2.847810 0.000000 6 N 5.977723 5.174898 6.188839 3.085209 1.352506 7 N 7.665823 5.319704 5.658213 4.506852 2.188586 8 N 2.551354 5.245487 7.415395 2.764063 4.375510 9 N 9.341984 12.661374 13.162482 9.004847 10.139888 10 C 7.255095 5.837282 6.174173 4.069221 2.084599 11 C 6.630280 4.014010 5.260134 3.820500 1.343540 12 C 4.117932 2.996436 5.825983 2.421318 1.449209 13 C 4.045211 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994431 5.875234 2.438870 3.849320 15 C 3.697739 3.804020 5.594882 2.960445 5.057136 16 C 1.734535 4.218258 7.165792 2.938627 4.278127 17 C 1.718370 6.332990 9.531384 4.986317 5.953857 18 C 2.540022 6.338340 8.789155 4.083019 5.355373 19 C 8.187359 11.551376 12.266431 7.976366 9.148620 20 C 3.984786 7.620193 9.489795 4.756262 6.054355 21 C 4.699643 8.700314 10.839427 6.072299 7.038854 22 C 6.072252 9.922822 11.637156 6.956673 7.940694 23 C 6.758154 10.190910 11.222986 6.760375 7.982975 24 C 6.291547 9.291993 9.926323 5.609522 7.130027 25 C 4.977345 7.977246 8.988291 4.475760 6.116495 26 C 5.273664 2.369966 3.620786 2.360646 3.012764 27 C 6.427591 3.618425 2.346101 2.654526 3.657213 28 C 7.590323 4.070281 1.346371 4.037358 4.668658 29 C 7.836048 3.613990 2.350091 4.948532 5.139285 30 C 6.924163 2.343784 3.605894 4.797234 4.700451 31 C 5.610800 1.356928 4.059894 3.683476 3.672297 32 H 8.043545 6.911483 6.816606 4.792594 3.126666 33 H 6.810106 3.412979 5.072937 4.313383 2.133313 34 H 4.118313 4.772390 5.745002 0.977321 3.240432 35 H 2.847625 2.278097 6.220825 3.355078 4.117228 36 H 2.453610 7.246235 10.609986 6.049181 6.882157 37 H 4.423348 8.706503 11.363609 6.572394 7.290228 38 H 6.768851 10.780704 12.682838 7.975961 8.785758 39 H 7.115209 9.734193 9.768857 5.796904 7.455432 40 H 4.919324 7.364942 7.983792 3.631702 5.625166 41 H 6.569768 4.507229 2.584536 2.261186 3.778250 42 H 8.867647 4.502956 2.590950 5.991512 6.106625 43 H 7.360450 2.554612 4.506179 5.763677 5.426616 44 H 4.183661 2.295779 6.144689 3.359310 2.073718 45 H 3.538487 3.824742 6.766937 2.721896 2.044207 46 H 4.193573 4.642366 5.468558 2.623273 5.181302 47 H 3.433504 4.388074 6.569965 3.939847 5.961138 48 H 4.592879 3.471893 4.882129 3.367058 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446300 6.433077 0.000000 9 N 9.149740 11.238110 7.628202 0.000000 10 C 1.317537 1.358380 5.739693 9.921996 0.000000 11 C 2.200613 1.319532 5.666068 11.312349 2.087780 12 C 2.439962 3.603120 3.364711 10.017276 3.477301 13 C 3.301191 4.419313 2.967045 9.999668 4.296970 14 C 4.615595 5.900734 2.476406 10.045315 5.734074 15 C 5.743596 6.938587 3.180564 10.374805 6.788862 16 C 4.730072 6.442858 1.300684 8.885558 5.999752 17 C 6.069586 8.068462 2.302822 7.749391 7.381704 18 C 5.264925 7.383039 1.381667 6.857042 6.568163 19 C 8.225458 10.371483 6.488110 1.157412 9.082999 20 C 5.638430 7.872002 2.467404 5.383559 6.859880 21 C 6.542046 8.786799 3.729544 4.825831 7.718096 22 C 7.256102 9.501137 4.874460 3.505118 8.324624 23 C 7.175009 9.385425 5.086530 2.591370 8.152674 24 C 6.358983 8.532252 4.254284 3.505622 7.341000 25 C 5.538223 7.736862 2.876147 4.827002 6.653723 26 C 4.022527 4.375434 4.426660 11.337065 4.657473 27 C 4.394844 4.490080 5.188098 11.514253 4.783094 28 C 5.475405 5.062808 6.534029 12.829541 5.626619 29 C 6.165463 5.513493 7.204907 13.912961 6.296389 30 C 5.906847 5.416532 6.681886 13.776356 6.201181 31 C 4.902546 4.865361 5.356508 12.553140 5.429387 32 H 2.098305 2.151006 6.362267 9.626285 1.081065 33 H 3.229542 2.145963 6.159879 12.258029 3.146822 34 H 3.250987 5.040528 1.919405 8.150772 4.394067 35 H 5.092225 6.131469 3.316627 10.936892 6.147815 36 H 6.944539 8.963002 3.345285 7.701480 8.241115 37 H 6.912769 9.107660 4.065512 5.629621 8.111813 38 H 8.083697 10.306776 5.830601 3.487353 9.119280 39 H 6.614396 8.679327 4.894437 3.488307 7.477673 40 H 5.132607 7.229400 2.532388 5.639946 6.226985 41 H 4.190509 4.564303 4.939433 10.715980 4.592709 42 H 7.110782 6.237339 8.277523 14.915203 7.119295 43 H 6.700322 6.081475 7.437697 14.683040 6.966187 44 H 3.266167 3.955061 4.073612 10.944341 4.121106 45 H 2.527588 4.182785 2.756337 9.188883 3.751504 46 H 5.641509 6.970090 3.005501 9.657286 6.672239 47 H 6.642027 7.926303 3.474365 10.554362 7.748527 48 H 6.090401 6.952465 4.187066 11.338842 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799094 2.544393 1.563219 0.000000 15 C 5.897955 3.918815 2.562575 1.535152 0.000000 16 C 5.462753 2.976866 2.526380 1.506942 2.481671 17 C 7.239313 4.809218 4.825225 3.916771 4.664985 18 C 6.686728 4.391039 4.274910 3.672835 4.350952 19 C 10.358957 8.947597 8.922175 8.919691 9.277946 20 C 7.392134 5.362236 5.284759 4.937131 5.489367 21 C 8.368832 6.395423 6.521801 6.142931 6.775334 22 C 9.241320 7.469282 7.585908 7.340149 7.892911 23 C 9.242836 7.657960 7.619945 7.538551 7.942926 24 C 8.368354 6.821670 6.596037 6.599897 6.886205 25 C 7.400641 5.630752 5.344969 5.240322 5.575333 26 C 3.313269 2.515617 1.525462 2.537334 2.997962 27 C 3.739381 3.584010 2.536381 3.621036 3.662628 28 C 4.396833 4.719114 3.806072 4.763639 4.651824 29 C 4.696347 5.076620 4.348426 5.118539 5.091745 30 C 4.358714 4.386321 3.844262 4.417077 4.634067 31 C 3.668598 3.103783 2.557277 3.122682 3.614826 32 H 3.131498 4.464129 5.221922 6.638114 7.639217 33 H 1.080374 2.860539 3.598417 4.874906 5.922683 34 H 4.402970 2.664280 1.930554 2.481554 3.076701 35 H 4.909626 2.738040 2.163825 1.091717 2.153292 36 H 8.162177 5.770358 5.884761 4.952556 5.661499 37 H 8.609226 6.547650 6.810487 6.305244 7.047576 38 H 10.073078 8.327208 8.544900 8.268952 8.869974 39 H 8.618475 7.278213 6.937993 7.076278 7.229297 40 H 6.860635 5.149802 4.633893 4.619321 4.804893 41 H 4.035636 3.830581 2.733479 3.865121 3.816597 42 H 5.526371 6.123577 5.431235 6.168404 6.054535 43 H 4.998980 5.062662 4.689747 5.088635 5.344815 44 H 2.720009 1.089653 2.184921 2.812919 4.225002 45 H 3.297556 1.089277 2.176728 2.737807 4.183527 46 H 6.080240 4.222730 2.784162 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161076 3.753898 2.487164 3.717338 1.398343 26 C 3.869690 6.254436 5.761815 10.288145 6.767207 27 C 4.877261 7.243171 6.561539 10.529924 7.377568 28 C 6.126795 8.530546 7.910205 11.865518 8.754879 29 C 6.576016 8.989349 8.553840 12.909695 9.549057 30 C 5.870176 8.219173 7.962878 12.722591 9.093000 31 C 4.531498 6.861738 6.611895 11.479027 7.764495 32 H 6.786240 7.985496 7.083691 8.881572 7.164915 33 H 5.739792 7.647116 7.230573 11.274470 8.085696 34 H 2.440165 4.189441 3.174843 7.094365 3.780342 35 H 2.120359 4.267169 4.332010 9.797900 5.703132 36 H 3.489466 1.079296 2.205162 6.597051 2.932792 37 H 4.820201 2.742020 2.723898 4.581599 2.158321 38 H 6.858762 5.066110 4.644115 2.673000 3.401445 39 H 6.184528 5.870669 4.631904 2.673274 3.401507 40 H 3.784647 4.022175 2.686876 4.590109 2.148096 41 H 4.899691 7.145391 6.290319 9.774562 6.920001 42 H 7.639166 10.054614 9.629360 13.927635 10.618846 43 H 6.510980 8.775592 8.659551 13.611231 9.864641 44 H 3.387399 5.160515 5.010290 9.858630 6.122786 45 H 2.569723 3.956271 3.547293 8.105695 4.479192 46 H 2.769324 4.791367 4.198127 8.597378 5.102140 47 H 2.685117 4.464726 4.392224 9.448107 5.588216 48 H 3.436938 5.698738 5.407185 10.257751 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031686 9.070651 9.025606 7.925006 6.718402 27 C 8.702115 9.608984 9.365629 8.151580 7.069292 28 C 10.082216 10.990387 10.724514 9.489503 8.430282 29 C 10.838915 11.846040 11.706396 10.526758 9.387006 30 C 10.316538 11.422578 11.444990 10.360294 9.132848 31 C 8.963043 10.091866 10.173774 9.140346 7.882248 32 H 7.933194 8.371781 8.094850 7.336816 6.841017 33 H 9.088288 10.046521 10.107312 9.217239 8.168697 34 H 5.104769 5.995517 5.839051 4.726592 3.538840 35 H 6.797035 8.065436 8.393816 7.543030 6.170838 36 H 2.929246 4.246307 5.260326 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263458 9.056081 8.681118 7.414159 6.432771 42 H 11.915622 12.912006 12.743972 11.543901 10.425606 43 H 11.040887 12.199009 12.304985 11.266958 10.007020 44 H 7.076645 8.228850 8.539806 7.771867 6.543395 45 H 5.409890 6.503022 6.797858 6.086197 4.904932 46 H 6.455255 7.444984 7.325324 6.172314 4.940636 47 H 6.782657 7.941578 8.097389 7.135839 5.821760 48 H 7.837329 8.942419 8.944939 7.838024 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625819 5.612847 6.429503 7.189266 7.200348 33 H 3.166061 3.689840 4.094502 4.083609 3.606116 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037453 4.989200 5.046321 4.094279 36 H 7.308991 8.318831 9.600984 10.029783 9.215793 37 H 8.331436 9.142350 10.508228 11.151017 10.504481 38 H 10.045936 10.630024 12.013180 12.838804 12.368857 39 H 8.148943 8.191553 9.476927 10.606745 10.581667 40 H 5.904835 6.139077 7.478001 8.484404 8.322685 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988215 4.920626 4.975774 4.040430 45 H 3.461014 4.488532 5.708026 6.129241 5.423526 46 H 3.319638 3.649050 4.727767 5.433468 5.217272 47 H 4.007837 4.724259 5.633814 5.956962 5.404924 48 H 2.671946 3.194773 3.927327 4.236443 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466175 0.000000 33 H 3.108869 4.161423 0.000000 34 H 4.434558 5.024666 4.982108 0.000000 35 H 2.827977 7.126647 4.779798 3.483581 0.000000 36 H 7.861021 8.796490 8.574203 5.230105 5.211525 37 H 9.129065 8.394298 9.261567 5.632541 6.806442 38 H 11.022714 9.124493 10.880960 7.017717 8.931507 39 H 9.437541 7.383314 9.494067 5.012701 8.081804 40 H 7.130665 6.480376 7.591277 2.756608 5.632983 41 H 3.363420 5.278891 4.253271 3.182830 4.521333 42 H 3.383811 7.967533 4.847952 6.933366 6.052487 43 H 2.132504 7.986092 4.103015 6.554082 4.562783 44 H 2.800211 5.158835 2.677557 3.644838 2.561066 45 H 4.099033 4.602620 3.783846 2.559403 3.028851 46 H 4.242161 7.415415 6.259531 2.653508 3.060121 47 H 4.428735 8.596354 6.840299 3.881574 2.514093 48 H 3.069372 7.887891 5.750526 3.754528 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317016 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470189 0.000000 41 H 8.221339 8.814964 10.099483 7.351506 5.456594 42 H 11.091049 12.233271 13.909960 11.582874 9.502744 43 H 9.723360 11.145021 13.113420 11.541156 9.239227 44 H 6.056167 7.087200 9.032658 8.286767 6.107806 45 H 4.864732 5.513142 7.318830 6.656064 4.598818 46 H 5.798913 6.885423 8.468940 6.399592 4.061892 47 H 5.351686 6.963040 8.869675 7.555537 5.164533 48 H 6.691900 8.110849 9.929630 8.105671 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974888 4.514115 0.000000 45 H 4.571360 7.187005 6.069623 1.770110 0.000000 46 H 3.490862 6.387167 6.050620 4.763282 4.411683 47 H 4.893553 6.870051 5.983096 4.908911 4.829181 48 H 3.558001 5.131487 4.544762 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724516 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4486744370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000038 0.000016 -0.000015 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000132 0.000000684 0.000000244 2 9 0.000000307 0.000001164 0.000000683 3 9 -0.000000418 0.000000394 -0.000000044 4 8 -0.000000146 0.000000073 -0.000000185 5 7 0.000000764 -0.000000349 0.000000575 6 7 0.000000603 -0.000000619 0.000000107 7 7 0.000001147 -0.000000510 0.000000593 8 7 -0.000000179 0.000000086 -0.000000136 9 7 -0.000000380 -0.000002133 -0.000001066 10 6 0.000000997 -0.000000646 0.000000171 11 6 0.000000828 -0.000000164 0.000000403 12 6 0.000000597 0.000000496 0.000000409 13 6 -0.000000046 0.000000080 0.000000217 14 6 -0.000000153 0.000000881 0.000000083 15 6 -0.000000704 0.000000756 -0.000000079 16 6 -0.000000107 0.000000401 0.000000147 17 6 -0.000000012 0.000000181 0.000000048 18 6 -0.000000179 -0.000000020 -0.000000095 19 6 -0.000000565 -0.000001739 -0.000001084 20 6 -0.000000253 -0.000000515 -0.000000421 21 6 -0.000000093 -0.000000733 -0.000000247 22 6 -0.000000231 -0.000001051 -0.000000482 23 6 -0.000000242 -0.000001380 -0.000000780 24 6 -0.000000466 -0.000001216 -0.000000755 25 6 -0.000000458 -0.000000724 -0.000000586 26 6 0.000000100 0.000000540 0.000000201 27 6 -0.000000272 0.000000359 0.000000132 28 6 -0.000000134 0.000000605 -0.000000047 29 6 -0.000000022 0.000000926 0.000000416 30 6 0.000000088 0.000001165 0.000000615 31 6 0.000000218 0.000000959 0.000000353 32 1 0.000001000 -0.000001189 0.000000190 33 1 0.000000933 0.000000207 0.000000655 34 1 -0.000000167 -0.000000185 -0.000000158 35 1 0.000000010 0.000000918 0.000000395 36 1 -0.000000063 0.000000272 0.000000064 37 1 0.000000100 -0.000000502 -0.000000158 38 1 -0.000000037 -0.000001223 -0.000000523 39 1 -0.000000645 -0.000001347 -0.000000951 40 1 -0.000000527 -0.000000632 -0.000000570 41 1 -0.000000300 0.000000037 -0.000000139 42 1 -0.000000054 0.000001106 0.000000386 43 1 0.000000287 0.000001448 0.000000755 44 1 0.000000659 0.000000431 0.000000646 45 1 0.000000495 0.000000026 0.000000324 46 1 -0.000000747 0.000000562 -0.000000243 47 1 -0.000000743 0.000001083 -0.000000065 48 1 -0.000000658 0.000001038 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 RMS 0.000000626 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 0.000000047 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 19 49 DE= 4.18D-11 DEPred=-1.89D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00297 0.00312 0.00440 0.00699 Eigenvalues --- 0.00849 0.01025 0.01299 0.01562 0.01653 Eigenvalues --- 0.01839 0.01954 0.02061 0.02126 0.02129 Eigenvalues --- 0.02177 0.02190 0.02219 0.02226 0.02233 Eigenvalues --- 0.02235 0.02239 0.02260 0.02265 0.02284 Eigenvalues --- 0.02294 0.02302 0.02325 0.02341 0.02470 Eigenvalues --- 0.02521 0.02697 0.02844 0.03347 0.04374 Eigenvalues --- 0.04807 0.04949 0.05172 0.05458 0.05533 Eigenvalues --- 0.05611 0.05994 0.06741 0.07058 0.07308 Eigenvalues --- 0.07538 0.08361 0.08558 0.09581 0.12800 Eigenvalues --- 0.15040 0.15552 0.15824 0.15976 0.15984 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16012 Eigenvalues --- 0.16026 0.16096 0.16253 0.17388 0.17468 Eigenvalues --- 0.18781 0.19436 0.21309 0.22013 0.22037 Eigenvalues --- 0.22686 0.23056 0.23239 0.23461 0.23696 Eigenvalues --- 0.24144 0.24583 0.24867 0.24920 0.25000 Eigenvalues --- 0.25110 0.25334 0.25806 0.26413 0.26465 Eigenvalues --- 0.28487 0.29400 0.29561 0.30321 0.31253 Eigenvalues --- 0.32962 0.33010 0.34009 0.34561 0.34657 Eigenvalues --- 0.34708 0.34923 0.34966 0.35218 0.35495 Eigenvalues --- 0.35535 0.35570 0.35592 0.35611 0.35689 Eigenvalues --- 0.35939 0.35964 0.36102 0.36312 0.37304 Eigenvalues --- 0.38890 0.40475 0.40815 0.42645 0.42780 Eigenvalues --- 0.43458 0.44660 0.45848 0.46113 0.46911 Eigenvalues --- 0.47071 0.47325 0.47507 0.47976 0.48154 Eigenvalues --- 0.48591 0.48989 0.49776 0.51593 0.52228 Eigenvalues --- 0.52695 0.53363 0.54083 0.55837 0.60073 Eigenvalues --- 0.65304 0.67101 1.30817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.50665102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37490190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.223214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978133 7.926420 6.673789 2 9 0 -1.988847 10.819406 2.821674 3 9 0 2.368145 9.375474 -0.054395 4 8 0 1.084416 8.418267 4.470433 5 7 0 1.125786 11.197752 5.089106 6 7 0 2.143750 10.918680 5.934765 7 7 0 2.701441 12.623940 4.566411 8 7 0 -0.492434 7.381504 6.490008 9 7 0 3.769469 4.254677 11.989882 10 6 0 3.060370 11.797177 5.582693 11 6 0 1.479453 12.213717 4.284224 12 6 0 -0.101773 10.427961 5.116087 13 6 0 -0.055049 9.191344 4.179924 14 6 0 -1.351272 8.339415 4.374021 15 6 0 -1.369242 7.118144 3.444038 16 6 0 -1.478483 7.879640 5.803461 17 6 0 -2.193907 7.228556 8.034220 18 6 0 -0.874599 7.012625 7.765501 19 6 0 2.985455 4.722425 11.278449 20 6 0 0.120965 6.429659 8.682226 21 6 0 -0.114486 6.371205 10.060154 22 6 0 0.818228 5.809901 10.914099 23 6 0 2.013891 5.301717 10.397131 24 6 0 2.264385 5.361696 9.023636 25 6 0 1.322410 5.922177 8.177888 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179236 9.294618 1.966532 28 6 0 1.283829 9.733944 0.658678 29 6 0 0.321191 10.524503 0.058039 30 6 0 -0.790605 10.885545 0.808428 31 6 0 -0.892529 10.445723 2.114779 32 1 0 4.019165 11.848610 6.079452 33 1 0 0.823869 12.619186 3.527249 34 1 0 0.912124 7.972862 5.323126 35 1 0 -2.207682 8.975057 4.140856 36 1 0 -2.744178 7.002733 8.934822 37 1 0 -1.027567 6.781952 10.475299 38 1 0 0.628893 5.770700 11.980348 39 1 0 3.191624 4.967481 8.624425 40 1 0 1.511131 5.963293 7.112430 41 1 0 1.954118 8.677038 2.399295 42 1 0 0.441629 10.846933 -0.968925 43 1 0 -1.578957 11.502574 0.394472 44 1 0 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6.332999 9.531383 4.986320 5.953871 18 C 2.540023 6.338340 8.789153 4.083019 5.355364 19 C 8.187360 11.551358 12.266429 7.976357 9.148562 20 C 3.984786 7.620187 9.489794 4.756259 6.054328 21 C 4.699643 8.700306 10.839428 6.072300 7.038832 22 C 6.072252 9.922810 11.637157 6.956671 7.940660 23 C 6.758155 10.190896 11.222985 6.760367 7.982925 24 C 6.291548 9.291980 9.926319 5.609510 7.129970 25 C 4.977346 7.977236 8.988287 4.475749 6.116447 26 C 5.273672 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654524 3.657218 28 C 7.590325 4.070281 1.346371 4.037356 4.668663 29 C 7.836053 3.613990 2.350091 4.948531 5.139287 30 C 6.924173 2.343784 3.605895 4.797233 4.700451 31 C 5.610812 1.356928 4.059894 3.683476 3.672297 32 H 8.043569 6.911482 6.816622 4.792593 3.126666 33 H 6.810138 3.412977 5.072931 4.313374 2.133313 34 H 4.118319 4.772390 5.745002 0.977321 3.240422 35 H 2.847628 2.278103 6.220824 3.355078 4.117227 36 H 2.453610 7.246246 10.609984 6.049185 6.882176 37 H 4.423347 8.706496 11.363612 6.572399 7.290220 38 H 6.768851 10.780691 12.682840 7.975960 8.785728 39 H 7.115210 9.734178 9.768851 5.796888 7.455364 40 H 4.919326 7.364935 7.983786 3.631685 5.625113 41 H 6.569766 4.507229 2.584536 2.261184 3.778256 42 H 8.867652 4.502956 2.590950 5.991511 6.106627 43 H 7.360462 2.554612 4.506179 5.763676 5.426615 44 H 4.183696 2.295774 6.144689 3.359310 2.073718 45 H 3.538518 3.824738 6.766940 2.721897 2.044207 46 H 4.193554 4.642367 5.468548 2.623274 5.181301 47 H 3.433474 4.388078 6.569958 3.939848 5.961138 48 H 4.592862 3.471894 4.882123 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433055 0.000000 9 N 9.149663 11.238023 7.628203 0.000000 10 C 1.317537 1.358380 5.739670 9.921905 0.000000 11 C 2.200613 1.319532 5.666049 11.312279 2.087780 12 C 2.439962 3.603120 3.364696 10.017236 3.477301 13 C 3.301193 4.419312 2.967038 9.999653 4.296971 14 C 4.615594 5.900733 2.476408 10.045317 5.734073 15 C 5.743597 6.938585 3.180579 10.374837 6.788863 16 C 4.730071 6.442859 1.300684 8.885559 5.999751 17 C 6.069596 8.068475 2.302822 7.749391 7.381714 18 C 5.264911 7.383027 1.381667 6.857042 6.568148 19 C 8.225387 10.371405 6.488110 1.157412 9.082916 20 C 5.638396 7.871969 2.467405 5.383559 6.859844 21 C 6.542018 8.786772 3.729543 4.825831 7.718067 22 C 7.256060 9.501093 4.874459 3.505118 8.324576 23 C 7.174946 9.385359 5.086531 2.591370 8.152603 24 C 6.358910 8.532177 4.254285 3.505622 7.340919 25 C 5.538162 7.736802 2.876149 4.827002 6.653658 26 C 4.022532 4.375435 4.426656 11.337053 4.657477 27 C 4.394853 4.490084 5.188094 11.514245 4.783104 28 C 5.475415 5.062813 6.534026 12.829535 5.626629 29 C 6.165469 5.513496 7.204905 13.912951 6.296396 30 C 5.906850 5.416534 6.681883 13.776342 6.201185 31 C 4.902548 4.865361 5.356505 12.553124 5.429389 32 H 2.098305 2.151006 6.362242 9.626180 1.081065 33 H 3.229542 2.145963 6.159862 12.257965 3.146822 34 H 3.250976 5.040515 1.919402 8.150763 4.394055 35 H 5.092223 6.131470 3.316625 10.936888 6.147815 36 H 6.944553 8.963021 3.345285 7.701481 8.241131 37 H 6.912758 9.107650 4.065511 5.629621 8.111801 38 H 8.083660 10.306736 5.830600 3.487353 9.119238 39 H 6.614309 8.679235 4.894439 3.488307 7.477574 40 H 5.132540 7.229334 2.532391 5.639946 6.226912 41 H 4.190521 4.564309 4.939429 10.715975 4.592720 42 H 7.110788 6.237343 8.277521 14.915195 7.119303 43 H 6.700323 6.081476 7.437696 14.683024 6.966189 44 H 3.266166 3.955062 4.073600 10.944300 4.121105 45 H 2.527587 4.182785 2.756318 9.188839 3.751504 46 H 5.641511 6.970086 3.005520 9.657327 6.672239 47 H 6.642027 7.926302 3.474383 10.554404 7.748526 48 H 6.090404 6.952464 4.187079 11.338873 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976870 2.526381 1.506942 2.481670 17 C 7.239328 4.809232 4.825230 3.916771 4.664979 18 C 6.686719 4.391034 4.274908 3.672836 4.350960 19 C 10.358893 8.947560 8.922161 8.919694 9.277976 20 C 7.392106 5.362218 5.284752 4.937133 5.489384 21 C 8.368809 6.395408 6.521796 6.142931 6.775347 22 C 9.241284 7.469259 7.585900 7.340150 7.892930 23 C 9.242781 7.657927 7.619933 7.538554 7.942953 24 C 8.368293 6.821633 6.596023 6.599901 6.886237 25 C 7.400591 5.630720 5.344957 5.240326 5.575362 26 C 3.313267 2.515617 1.525462 2.537334 2.997960 27 C 3.739380 3.584012 2.536381 3.621034 3.662622 28 C 4.396832 4.719115 3.806072 4.763637 4.651819 29 C 4.696345 5.076620 4.348426 5.118539 5.091742 30 C 4.358712 4.386320 3.844262 4.417078 4.634066 31 C 3.668596 3.103782 2.557277 3.122684 3.614826 32 H 3.131498 4.464129 5.221924 6.638112 7.639217 33 H 1.080374 2.860539 3.598413 4.874905 5.922678 34 H 4.402957 2.664276 1.930553 2.481557 3.076711 35 H 4.909627 2.738039 2.163824 1.091717 2.153292 36 H 8.162198 5.770375 5.884767 4.952556 5.661491 37 H 8.609218 6.547644 6.810486 6.305242 7.047582 38 H 10.073045 8.327187 8.544893 8.268952 8.869991 39 H 8.618400 7.278169 6.937975 7.076283 7.229334 40 H 6.860580 5.149768 4.633878 4.619328 4.804928 41 H 4.035637 3.830584 2.733478 3.865117 3.816590 42 H 5.526370 6.123577 5.431235 6.168404 6.054532 43 H 4.998978 5.062659 4.689747 5.088637 5.344816 44 H 2.720010 1.089653 2.184922 2.812921 4.225003 45 H 3.297557 1.089277 2.176728 2.737805 4.183527 46 H 6.080235 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884077 4.244453 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717338 1.398343 26 C 3.869691 6.254440 5.761814 10.288134 6.767202 27 C 4.877259 7.243172 6.561537 10.529917 7.377565 28 C 6.126794 8.530547 7.910204 11.865512 8.754877 29 C 6.576017 8.989352 8.553840 12.909687 9.549054 30 C 5.870179 8.219178 7.962879 12.722579 9.092996 31 C 4.531501 6.861744 6.611894 11.479013 7.764490 32 H 6.786238 7.985504 7.083674 8.881477 7.164874 33 H 5.739795 7.647133 7.230566 11.274412 8.085672 34 H 2.440167 4.189445 3.174843 7.094357 3.780338 35 H 2.120360 4.267169 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742020 2.723897 4.581599 2.158321 38 H 6.858761 5.066111 4.644115 2.672999 3.401445 39 H 6.184530 5.870669 4.631904 2.673275 3.401507 40 H 3.784650 4.022175 2.686876 4.590108 2.148096 41 H 4.899687 7.145389 6.290316 9.774558 6.919999 42 H 7.639167 10.054617 9.629360 13.927628 10.618844 43 H 6.510984 8.775599 8.659552 13.611217 9.864637 44 H 3.387406 5.160533 5.010288 9.858593 6.122770 45 H 2.569726 3.956287 3.547286 8.105654 4.479170 46 H 2.769323 4.791361 4.198138 8.597417 5.102163 47 H 2.685115 4.464716 4.392233 9.448147 5.588237 48 H 3.436938 5.698733 5.407192 10.257781 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070645 9.025597 7.924995 6.718393 27 C 8.702114 9.608982 9.365624 8.151572 7.069285 28 C 10.082215 10.990385 10.724510 9.489497 8.430277 29 C 10.838912 11.846036 11.706390 10.526752 9.387001 30 C 10.316533 11.422570 11.444980 10.360285 9.132842 31 C 8.963038 10.091857 10.173763 9.140336 7.882241 32 H 7.933160 8.371727 8.094769 7.336724 6.840944 33 H 9.088269 10.046489 10.107264 9.217185 8.168654 34 H 5.104770 5.995515 5.839044 4.726580 3.538828 35 H 6.797029 8.065430 8.393813 7.543029 6.170839 36 H 2.929246 4.246308 5.260327 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263459 9.056082 8.681115 7.414152 6.432764 42 H 11.915620 12.912002 12.743966 11.543896 10.425602 43 H 11.040881 12.198999 12.304974 11.266948 10.007014 44 H 7.076630 8.228826 8.539774 7.771833 6.543368 45 H 5.409873 6.502995 6.797821 6.086156 4.904896 46 H 6.455275 7.445011 7.325360 6.172355 4.940673 47 H 6.782674 7.941602 8.097425 7.135881 5.821797 48 H 7.837341 8.942437 8.944966 7.838055 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612858 6.429516 7.189276 7.200353 33 H 3.166055 3.689833 4.094495 4.083601 3.606110 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046323 4.094283 36 H 7.308996 8.318833 9.600985 10.029787 9.215799 37 H 8.331435 9.142352 10.508229 11.151016 10.504477 38 H 10.045931 10.630023 12.013179 12.838800 12.368849 39 H 8.148929 8.191542 9.476919 10.606737 10.581656 40 H 5.904825 6.139067 7.477994 8.484399 8.322680 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988216 4.920626 4.975772 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319634 3.649042 4.727759 5.433463 5.217269 47 H 4.007835 4.724254 5.633810 5.956960 5.404925 48 H 2.671944 3.194768 3.927322 4.236440 3.850212 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024654 4.982096 0.000000 35 H 2.827981 7.126646 4.779800 3.483583 0.000000 36 H 7.861029 8.796503 8.574225 5.230109 5.211525 37 H 9.129062 8.394284 9.261561 5.632545 6.806435 38 H 11.022705 9.124446 10.880931 7.017716 8.931500 39 H 9.437529 7.383200 9.494001 5.012685 8.081805 40 H 7.130658 6.480296 7.591229 2.756589 5.632987 41 H 3.363420 5.278905 4.253266 3.182830 4.521331 42 H 3.383811 7.967543 4.847945 6.933366 6.052490 43 H 2.132504 7.986095 4.103010 6.554082 4.562788 44 H 2.800208 5.158835 2.677559 3.644835 2.561066 45 H 4.099031 4.602619 3.783847 2.559399 3.028846 46 H 4.242160 7.415416 6.259524 2.653520 3.060121 47 H 4.428736 8.596353 6.840296 3.881583 2.514094 48 H 3.069372 7.887894 5.750520 3.754537 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317018 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814967 10.099485 7.351495 5.456582 42 H 11.091052 12.233270 13.909956 11.582867 9.502740 43 H 9.723368 11.145017 13.113410 11.541145 9.239223 44 H 6.056190 7.087194 9.032636 8.286727 6.107778 45 H 4.864752 5.513136 7.318806 6.656017 4.598779 46 H 5.798904 6.885436 8.468965 6.399639 4.061935 47 H 5.351671 6.963045 8.869695 7.555586 5.164578 48 H 6.691892 8.110854 9.929645 8.105708 5.719932 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514111 0.000000 45 H 4.571364 7.187005 6.069619 1.770110 0.000000 46 H 3.490851 6.387162 6.050619 4.763283 4.411685 47 H 4.893545 6.870049 5.983099 4.908913 4.829181 48 H 3.557995 5.131485 4.544762 4.417724 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493888259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000034 -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2838 2415. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000135 0.000000772 0.000000304 2 9 0.000000235 0.000001122 0.000000670 3 9 -0.000000425 0.000000435 -0.000000041 4 8 -0.000000210 0.000000024 -0.000000118 5 7 0.000000655 -0.000000263 0.000000162 6 7 0.000000912 -0.000000623 0.000000450 7 7 0.000000839 -0.000000668 0.000000364 8 7 -0.000000110 -0.000000124 -0.000000262 9 7 -0.000000420 -0.000002244 -0.000001091 10 6 0.000000958 -0.000000712 0.000000292 11 6 0.000001049 0.000000231 0.000000503 12 6 0.000000402 0.000000167 0.000000380 13 6 0.000000215 0.000000249 0.000000274 14 6 -0.000000206 0.000000501 0.000000152 15 6 -0.000000630 0.000000794 -0.000000118 16 6 -0.000000403 0.000000720 0.000000048 17 6 -0.000000067 0.000000385 0.000000086 18 6 -0.000000292 -0.000000117 0.000000058 19 6 -0.000000626 -0.000001576 -0.000001177 20 6 -0.000000210 -0.000000491 -0.000000383 21 6 -0.000000035 -0.000000642 -0.000000235 22 6 -0.000000079 -0.000001123 -0.000000572 23 6 -0.000000311 -0.000001411 -0.000000670 24 6 -0.000000523 -0.000001206 -0.000000705 25 6 -0.000000358 -0.000000835 -0.000000567 26 6 0.000000069 0.000000569 0.000000217 27 6 -0.000000197 0.000000427 0.000000051 28 6 -0.000000145 0.000000570 0.000000064 29 6 -0.000000064 0.000000944 0.000000388 30 6 0.000000114 0.000001134 0.000000489 31 6 0.000000277 0.000000893 0.000000429 32 1 0.000000994 -0.000001171 0.000000182 33 1 0.000000992 0.000000131 0.000000729 34 1 -0.000000173 -0.000000087 -0.000000181 35 1 -0.000000017 0.000000917 0.000000391 36 1 -0.000000034 0.000000254 0.000000079 37 1 0.000000065 -0.000000462 -0.000000148 38 1 -0.000000052 -0.000001210 -0.000000554 39 1 -0.000000681 -0.000001411 -0.000000975 40 1 -0.000000541 -0.000000649 -0.000000613 41 1 -0.000000298 0.000000122 -0.000000128 42 1 -0.000000066 0.000001098 0.000000395 43 1 0.000000246 0.000001417 0.000000730 44 1 0.000000687 0.000000440 0.000000623 45 1 0.000000527 0.000000062 0.000000352 46 1 -0.000000789 0.000000575 -0.000000270 47 1 -0.000000757 0.000001069 -0.000000065 48 1 -0.000000653 0.000001004 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000101 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 19 50 DE= -1.77D-11 DEPred=-1.22D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00274 0.00394 0.00438 0.00622 Eigenvalues --- 0.00854 0.01008 0.01280 0.01511 0.01666 Eigenvalues --- 0.01835 0.01963 0.02102 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02218 0.02222 0.02231 Eigenvalues --- 0.02238 0.02246 0.02265 0.02271 0.02285 Eigenvalues --- 0.02293 0.02300 0.02321 0.02340 0.02459 Eigenvalues --- 0.02519 0.02837 0.02909 0.03485 0.04324 Eigenvalues --- 0.04785 0.05062 0.05167 0.05484 0.05535 Eigenvalues --- 0.05614 0.06022 0.06769 0.06895 0.07076 Eigenvalues --- 0.07317 0.08542 0.08601 0.09569 0.12794 Eigenvalues --- 0.15047 0.15582 0.15830 0.15976 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16026 0.16098 0.16272 0.17444 0.17541 Eigenvalues --- 0.18971 0.19543 0.20970 0.21965 0.22034 Eigenvalues --- 0.22456 0.23051 0.23315 0.23433 0.23689 Eigenvalues --- 0.24136 0.24586 0.24847 0.24902 0.24999 Eigenvalues --- 0.25054 0.25335 0.25800 0.26408 0.26733 Eigenvalues --- 0.28460 0.29453 0.29618 0.30317 0.31263 Eigenvalues --- 0.32968 0.33087 0.34012 0.34559 0.34661 Eigenvalues --- 0.34708 0.34941 0.35019 0.35288 0.35492 Eigenvalues --- 0.35543 0.35567 0.35597 0.35610 0.35690 Eigenvalues --- 0.35933 0.36018 0.36098 0.36316 0.37283 Eigenvalues --- 0.39077 0.40627 0.40813 0.42564 0.42784 Eigenvalues --- 0.43456 0.44630 0.45855 0.46113 0.46898 Eigenvalues --- 0.47154 0.47341 0.47461 0.48020 0.48203 Eigenvalues --- 0.48581 0.49074 0.50168 0.51571 0.52156 Eigenvalues --- 0.52732 0.53409 0.54170 0.55860 0.60070 Eigenvalues --- 0.65141 0.67067 1.30933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.52287030D-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= 2.38246609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93230 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 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0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.813658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978099 7.926503 6.673814 2 9 0 -1.988861 10.819366 2.821658 3 9 0 2.368176 9.375512 -0.054382 4 8 0 1.084433 8.418292 4.470447 5 7 0 1.125747 11.197786 5.089105 6 7 0 2.143704 10.918740 5.934782 7 7 0 2.701387 12.623988 4.566410 8 7 0 -0.492426 7.381484 6.490003 9 7 0 3.769435 4.254565 11.989857 10 6 0 3.060315 11.797245 5.582710 11 6 0 1.479410 12.213744 4.284214 12 6 0 -0.101797 10.427968 5.116078 13 6 0 -0.055042 9.191350 4.179923 14 6 0 -1.351253 8.339399 4.374016 15 6 0 -1.369192 7.118119 3.444047 16 6 0 -1.478467 7.879642 5.803461 17 6 0 -2.193878 7.228638 8.034247 18 6 0 -0.874583 7.012648 7.765510 19 6 0 2.985430 4.722338 11.278430 20 6 0 0.120973 6.429658 8.682229 21 6 0 -0.114440 6.371274 10.060166 22 6 0 0.818265 5.809944 10.914105 23 6 0 2.013878 5.301660 10.397120 24 6 0 2.264332 5.361568 9.023614 25 6 0 1.322369 5.922078 8.177873 26 6 0 0.070080 9.649266 2.730203 27 6 0 1.179257 9.294638 1.966538 28 6 0 1.283847 9.733961 0.658683 29 6 0 0.321197 10.524497 0.058034 30 6 0 -0.790611 10.885518 0.808416 31 6 0 -0.892533 10.445701 2.114769 32 1 0 4.019103 11.848703 6.079480 33 1 0 0.823829 12.619192 3.527224 34 1 0 0.912135 7.972873 5.323132 35 1 0 -2.207671 8.975025 4.140835 36 1 0 -2.744140 7.002857 8.934865 37 1 0 -1.027481 6.782098 10.475323 38 1 0 0.628962 5.770800 11.980361 39 1 0 3.191533 4.967273 8.624392 40 1 0 1.511057 5.963140 7.112408 41 1 0 1.954150 8.677076 2.399307 42 1 0 0.441632 10.846925 -0.968930 43 1 0 -1.578974 11.502529 0.394452 44 1 0 -0.929843 11.080964 4.841704 45 1 0 -0.239771 10.104722 6.147097 46 1 0 -0.487210 6.499160 3.616952 47 1 0 -2.260304 6.514469 3.627473 48 1 0 -1.377424 7.428114 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917963 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647672 4.234241 4.799827 0.000000 5 N 5.482167 3.871085 5.596407 2.847812 0.000000 6 N 5.977669 5.174893 6.188863 3.085218 1.352507 7 N 7.665774 5.319704 5.658211 4.506843 2.188585 8 N 2.551353 5.245484 7.415400 2.764066 4.375518 9 N 9.341983 12.661376 13.162496 9.004853 10.139910 10 C 7.255040 5.837280 6.174192 4.069222 2.084599 11 C 6.630235 4.014008 5.260122 3.820490 1.343539 12 C 4.117885 2.996426 5.825984 2.421318 1.449211 13 C 4.045194 2.869665 4.882135 1.407276 2.499332 14 C 2.847136 2.994428 5.875236 2.438871 3.849319 15 C 3.697765 3.804022 5.594886 2.960443 5.057135 16 C 1.734534 4.218249 7.165794 2.938627 4.278120 17 C 1.718370 6.332965 9.531386 4.986308 5.953814 18 C 2.540022 6.338327 8.789159 4.083016 5.355356 19 C 8.187359 11.551377 12.266445 7.976371 9.148639 20 C 3.984786 7.620185 9.489802 4.756262 6.054350 21 C 4.699645 8.700286 10.839415 6.072276 7.038802 22 C 6.072254 9.922800 11.637147 6.956655 7.940655 23 C 6.758154 10.190909 11.222998 6.760378 7.982988 24 C 6.291545 9.292011 9.926356 5.609550 7.130090 25 C 4.977343 7.977263 8.988323 4.475791 6.116555 26 C 5.273650 2.369965 3.620787 2.360649 3.012767 27 C 6.427585 3.618424 2.346101 2.654531 3.657220 28 C 7.590316 4.070280 1.346372 4.037362 4.668663 29 C 7.836037 3.613990 2.350091 4.948537 5.139289 30 C 6.924145 2.343784 3.605894 4.797236 4.700451 31 C 5.610779 1.356927 4.059895 3.683477 3.672296 32 H 8.043490 6.911481 6.816634 4.792598 3.126667 33 H 6.810068 3.412979 5.072905 4.313369 2.133312 34 H 4.118302 4.772386 5.745007 0.977321 3.240442 35 H 2.847621 2.278091 6.220821 3.355078 4.117227 36 H 2.453611 7.246205 10.609987 6.049170 6.882102 37 H 4.423352 8.706455 11.363581 6.572355 7.290132 38 H 6.768854 10.780671 12.682818 7.975931 8.785692 39 H 7.115206 9.734227 9.768910 5.796952 7.455535 40 H 4.919318 7.364978 7.983847 3.631768 5.625277 41 H 6.569768 4.507230 2.584534 2.261194 3.778259 42 H 8.867636 4.502956 2.590951 5.991517 6.106628 43 H 7.360428 2.554613 4.506179 5.763678 5.426614 44 H 4.183611 2.295766 6.144685 3.359310 2.073718 45 H 3.538433 3.824732 6.766940 2.721896 2.044206 46 H 4.193595 4.642373 5.468576 2.623277 5.181308 47 H 3.433549 4.388070 6.569966 3.939849 5.961138 48 H 4.592904 3.471900 4.882123 3.367049 5.264918 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446305 6.433079 0.000000 9 N 9.149762 11.238128 7.628203 0.000000 10 C 1.317537 1.358381 5.739695 9.922016 0.000000 11 C 2.200613 1.319532 5.666073 11.312368 2.087780 12 C 2.439961 3.603122 3.364718 10.017294 3.477301 13 C 3.301196 4.419308 2.967051 9.999677 4.296970 14 C 4.615595 5.900730 2.476405 10.045314 5.734071 15 C 5.743598 6.938581 3.180555 10.374791 6.788861 16 C 4.730062 6.442848 1.300684 8.885559 5.999741 17 C 6.069532 8.068414 2.302822 7.749391 7.381649 18 C 5.264900 7.383017 1.381666 6.857042 6.568136 19 C 8.225477 10.371498 6.488111 1.157412 9.083014 20 C 5.638418 7.871990 2.467405 5.383559 6.859865 21 C 6.541976 8.786732 3.729539 4.825831 7.718021 22 C 7.256048 9.501082 4.874457 3.505118 8.324562 23 C 7.175019 9.385432 5.086530 2.591370 8.152680 24 C 6.359056 8.532317 4.254288 3.505622 7.341073 25 C 5.538292 7.736922 2.876153 4.827002 6.653790 26 C 4.022538 4.375433 4.426663 11.337073 4.657480 27 C 4.394863 4.490077 5.188103 11.514264 4.783108 28 C 5.475425 5.062807 6.534033 12.829552 5.626635 29 C 6.165479 5.513495 7.204910 13.912972 6.296403 30 C 5.906855 5.416535 6.681886 13.776363 6.201190 31 C 4.902551 4.865362 5.356509 12.553146 5.429392 32 H 2.098306 2.151005 6.362269 9.626308 1.081066 33 H 3.229542 2.145962 6.159884 12.258047 3.146822 34 H 3.251002 5.040529 1.919406 8.150779 4.394074 35 H 5.092224 6.131468 3.316629 10.936896 6.147814 36 H 6.944470 8.962940 3.345284 7.701477 8.241044 37 H 6.912650 9.107545 4.065504 5.629622 8.111685 38 H 8.083610 10.306688 5.830596 3.487353 9.119181 39 H 6.614521 8.679443 4.894444 3.488306 7.477804 40 H 5.132740 7.229516 2.532397 5.639947 6.227115 41 H 4.190534 4.564298 4.939442 10.715993 4.592724 42 H 7.110798 6.237343 8.277525 14.915215 7.119312 43 H 6.700328 6.081480 7.437697 14.683046 6.966195 44 H 3.266165 3.955066 4.073619 10.944360 4.121106 45 H 2.527580 4.182785 2.756346 9.188901 3.751498 46 H 5.641519 6.970090 3.005486 9.657265 6.672245 47 H 6.642030 7.926299 3.474360 10.554353 7.748526 48 H 6.090401 6.952456 4.187056 11.338824 6.994743 11 12 13 14 15 11 C 0.000000 12 C 2.526106 0.000000 13 C 3.391207 1.551708 0.000000 14 C 4.799090 2.544389 1.563220 0.000000 15 C 5.897949 3.918811 2.562575 1.535151 0.000000 16 C 5.462745 2.976857 2.526379 1.506941 2.481671 17 C 7.239272 4.809180 4.825212 3.916771 4.665004 18 C 6.686711 4.391024 4.274906 3.672834 4.350954 19 C 10.358973 8.947612 8.922183 8.919691 9.277935 20 C 7.392127 5.362233 5.284759 4.937130 5.489364 21 C 8.368777 6.395383 6.521780 6.142924 6.775339 22 C 9.241278 7.469255 7.585893 7.340143 7.892912 23 C 9.242845 7.657970 7.619951 7.538550 7.942916 24 C 8.368413 6.821716 6.596065 6.599901 6.886185 25 C 7.400696 5.630798 5.344999 5.240327 5.575315 26 C 3.313263 2.515616 1.525461 2.537334 2.997963 27 C 3.739370 3.584012 2.536382 3.621038 3.662630 28 C 4.396822 4.719113 3.806071 4.763639 4.651827 29 C 4.696340 5.076618 4.348425 5.118539 5.091749 30 C 4.358710 4.386317 3.844259 4.417075 4.634070 31 C 3.668594 3.103778 2.557274 3.122680 3.614828 32 H 3.131498 4.464129 5.221925 6.638113 7.639218 33 H 1.080374 2.860543 3.598407 4.874902 5.922674 34 H 4.402969 2.664286 1.930555 2.481549 3.076689 35 H 4.909626 2.738037 2.163824 1.091717 2.153290 36 H 8.162124 5.770311 5.884745 4.952557 5.661524 37 H 8.609129 6.547576 6.810447 6.305232 7.047590 38 H 10.073007 8.327161 8.544873 8.268944 8.869981 39 H 8.618575 7.278288 6.938038 7.076286 7.229268 40 H 6.860739 5.149886 4.633948 4.619330 4.804861 41 H 4.035625 3.830586 2.733482 3.865125 3.816599 42 H 5.526364 6.123575 5.431234 6.168404 6.054539 43 H 4.998978 5.062656 4.689744 5.088632 5.344818 44 H 2.720016 1.089654 2.184919 2.812916 4.224998 45 H 3.297558 1.089277 2.176728 2.737804 4.183523 46 H 6.080239 4.222731 2.784169 2.169377 1.091283 47 H 6.848248 4.710687 3.511990 2.171190 1.091842 48 H 5.884070 4.244447 2.834365 2.176354 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027125 2.500925 3.716497 1.399121 22 C 5.973049 4.402190 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265684 1.433958 2.792189 24 C 5.542439 4.933603 3.763201 2.452100 2.418956 25 C 4.161079 3.753894 2.487164 3.717338 1.398343 26 C 3.869687 6.254425 5.761811 10.288153 6.767206 27 C 4.877262 7.243168 6.561540 10.529935 7.377572 28 C 6.126794 8.530542 7.910205 11.865529 8.754883 29 C 6.576015 8.989341 8.553838 12.909705 9.549059 30 C 5.870171 8.219158 7.962872 12.722597 9.092998 31 C 4.531492 6.861720 6.611887 11.479032 7.764491 32 H 6.786229 7.985439 7.083663 8.881590 7.164898 33 H 5.739787 7.647083 7.230561 11.274485 8.085692 34 H 2.440161 4.189432 3.174839 7.094372 3.780342 35 H 2.120360 4.267167 4.332011 9.797904 5.703134 36 H 3.489466 1.079296 2.205161 6.597048 2.932790 37 H 4.820196 2.742030 2.723898 4.581599 2.158321 38 H 6.858759 5.066116 4.644115 2.672999 3.401445 39 H 6.184532 5.870664 4.631904 2.673274 3.401507 40 H 3.784651 4.022166 2.686873 4.590110 2.148095 41 H 4.899696 7.145394 6.290325 9.774576 6.920010 42 H 7.639164 10.054606 9.629358 13.927646 10.618848 43 H 6.510974 8.775574 8.659543 13.611236 9.864638 44 H 3.387392 5.160477 5.010278 9.858647 6.122784 45 H 2.569714 3.956226 3.547276 8.105712 4.479188 46 H 2.769322 4.791383 4.198125 8.597359 5.102131 47 H 2.685123 4.464762 4.392237 9.448101 5.588222 48 H 3.436938 5.698755 5.407186 10.257736 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398254 0.000000 24 C 2.784332 2.422004 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031665 9.070636 9.025611 7.925032 6.718428 27 C 8.702099 9.608972 9.365638 8.151610 7.069323 28 C 10.082200 10.990375 10.724523 9.489533 8.430312 29 C 10.838897 11.846027 11.706404 10.526787 9.387033 30 C 10.316516 11.422560 11.444994 10.360318 9.132871 31 C 8.963020 10.091847 10.173776 9.140369 7.882271 32 H 7.933112 8.371712 8.094857 7.336897 6.841090 33 H 9.088243 10.046486 10.107322 9.217291 8.168746 34 H 5.104750 5.995503 5.839056 4.726618 3.538870 35 H 6.797030 8.065433 8.393819 7.543038 6.170847 36 H 2.929253 4.246312 5.260323 5.271291 4.275233 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155165 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390884 3.867342 3.388174 2.140566 1.082824 41 H 8.263447 9.056073 8.681130 7.414193 6.432806 42 H 11.915605 12.911992 12.743980 11.543930 10.425633 43 H 11.040863 12.198990 12.304987 11.266980 10.007041 44 H 7.076609 8.228826 8.539818 7.771912 6.543439 45 H 5.409847 6.502993 6.797870 6.086246 4.904982 46 H 6.455255 7.444980 7.325307 6.172285 4.940608 47 H 6.782682 7.941595 8.097385 7.135815 5.821736 48 H 7.837330 8.942416 8.944926 7.838003 6.554858 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377368 1.389073 0.000000 31 C 1.392728 2.374707 2.713557 2.389457 1.382167 32 H 5.625830 5.612866 6.429526 7.189287 7.200360 33 H 3.166045 3.689814 4.094473 4.083585 3.606101 34 H 3.200411 3.617338 4.999668 5.880582 5.636090 35 H 2.762722 4.037450 4.989194 5.046315 4.094272 36 H 7.308977 8.318827 9.600979 10.029774 9.215775 37 H 8.331397 9.142317 10.508194 11.150981 10.504440 38 H 10.045909 10.630001 12.013156 12.838779 12.368828 39 H 8.148987 8.191603 9.476976 10.606792 10.581709 40 H 5.904885 6.139132 7.478053 8.484453 8.322728 41 H 2.145779 1.081263 2.143847 3.400155 3.865470 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407299 3.867049 3.375410 2.163416 1.083321 44 H 2.740081 3.988213 4.920621 4.975767 4.040421 45 H 3.461014 4.488535 5.708026 6.129240 5.423521 46 H 3.319649 3.649065 4.727783 5.433485 5.217286 47 H 4.007834 4.724259 5.633813 5.956959 5.404920 48 H 2.671941 3.194765 3.927322 4.236443 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108857 4.161422 0.000000 34 H 4.434557 5.024677 4.982104 0.000000 35 H 2.827971 7.126646 4.779798 3.483579 0.000000 36 H 7.861001 8.796415 8.574159 5.230095 5.211523 37 H 9.129023 8.394160 9.261484 5.632506 6.806432 38 H 11.022684 9.124383 10.880900 7.017693 8.931502 39 H 9.437582 7.383462 9.494156 5.012744 8.081817 40 H 7.130708 6.480516 7.591367 2.756673 5.632996 41 H 3.363421 5.278913 4.253246 3.182837 4.521332 42 H 3.383811 7.967556 4.847929 6.933368 6.052480 43 H 2.132504 7.986103 4.103006 6.554081 4.562775 44 H 2.800201 5.158836 2.677568 3.644844 2.561062 45 H 4.099028 4.602614 3.783853 2.559411 3.028850 46 H 4.242173 7.415424 6.259527 2.653497 3.060122 47 H 4.428731 8.596356 6.840290 3.881567 2.514089 48 H 3.069375 7.887890 5.750512 3.754511 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708591 2.455946 0.000000 39 H 6.282691 4.951729 4.298251 0.000000 40 H 4.744372 4.292327 4.950966 2.470191 0.000000 41 H 8.221342 8.814936 10.099464 7.351560 5.456657 42 H 11.091040 12.233235 13.909935 11.582922 9.502792 43 H 9.723338 11.144979 13.113389 11.541196 9.239267 44 H 6.056120 7.087131 9.032615 8.286837 6.107881 45 H 4.864677 5.513062 7.318781 6.656141 4.598905 46 H 5.798934 6.885434 8.468941 6.399553 4.061847 47 H 5.351731 6.963082 8.869703 7.555497 5.164484 48 H 6.691924 8.110858 9.929631 8.105642 5.719870 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524178 0.000000 44 H 4.478995 5.974880 4.514104 0.000000 45 H 4.571367 7.187004 6.069617 1.770112 0.000000 46 H 3.490877 6.387185 6.050633 4.763284 4.411682 47 H 4.893555 6.870048 5.983091 4.908906 4.829179 48 H 3.557990 5.131488 4.544769 4.417721 4.745065 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298977 0.0724514 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493676595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000020 0.000030 -0.000032 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000508 0.000000523 0.000000271 2 9 -0.000000357 0.000001412 0.000000670 3 9 -0.000000841 0.000000484 0.000000257 4 8 -0.000000458 0.000000843 -0.000000879 5 7 0.000000587 -0.000002142 0.000001147 6 7 0.000000199 -0.000000420 -0.000000227 7 7 0.000001311 -0.000000773 0.000000902 8 7 0.000000263 -0.000000247 -0.000000595 9 7 -0.000000100 -0.000002346 -0.000000774 10 6 0.000001447 0.000000157 -0.000000213 11 6 0.000000593 0.000000354 0.000000168 12 6 0.000001243 0.000002405 0.000000504 13 6 0.000000071 -0.000001445 0.000001075 14 6 -0.000000149 0.000001138 -0.000000543 15 6 -0.000001132 0.000000081 -0.000000509 16 6 -0.000000203 0.000001200 0.000000837 17 6 0.000000563 0.000000158 0.000000195 18 6 -0.000000532 0.000000096 0.000000304 19 6 -0.000000976 -0.000001403 -0.000001584 20 6 -0.000000422 -0.000000524 -0.000000938 21 6 0.000000040 -0.000000675 0.000000255 22 6 -0.000001046 -0.000000789 -0.000000267 23 6 0.000000343 -0.000001679 -0.000000684 24 6 -0.000000370 -0.000001168 -0.000001102 25 6 -0.000000538 -0.000000786 -0.000000593 26 6 0.000000904 0.000000550 -0.000000050 27 6 -0.000000887 0.000000414 0.000000667 28 6 0.000000426 0.000000663 -0.000001008 29 6 -0.000000045 0.000000753 0.000000907 30 6 -0.000000301 0.000001282 0.000000712 31 6 0.000000869 0.000000856 -0.000000421 32 1 0.000000947 -0.000001453 0.000000280 33 1 0.000000975 0.000000153 0.000000665 34 1 -0.000000170 -0.000000234 0.000000074 35 1 0.000000167 0.000000597 0.000000681 36 1 -0.000000253 0.000000166 -0.000000003 37 1 0.000000087 -0.000000549 -0.000000149 38 1 -0.000000123 -0.000001239 -0.000000562 39 1 -0.000000570 -0.000001307 -0.000001027 40 1 -0.000000371 -0.000000634 -0.000000566 41 1 -0.000000278 -0.000000048 0.000000077 42 1 0.000000056 0.000001095 0.000000297 43 1 0.000000279 0.000001473 0.000000777 44 1 0.000000784 0.000000118 0.000001010 45 1 0.000000313 -0.000000029 0.000000141 46 1 -0.000000627 0.000000684 -0.000000155 47 1 -0.000000550 0.000001230 -0.000000060 48 1 -0.000000662 0.000001002 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001156 RMS 0.000000257 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 18 19 51 DE= 5.00D-11 DEPred=-7.81D-11 R=-6.40D-01 Trust test=-6.40D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00291 0.00364 0.00438 0.00531 Eigenvalues --- 0.00850 0.01024 0.01299 0.01544 0.01656 Eigenvalues --- 0.01841 0.01958 0.02090 0.02126 0.02130 Eigenvalues --- 0.02177 0.02191 0.02219 0.02228 0.02233 Eigenvalues --- 0.02238 0.02240 0.02263 0.02265 0.02286 Eigenvalues --- 0.02292 0.02301 0.02321 0.02340 0.02475 Eigenvalues --- 0.02527 0.02775 0.02919 0.03357 0.04375 Eigenvalues --- 0.04805 0.05007 0.05189 0.05487 0.05523 Eigenvalues --- 0.05610 0.06017 0.06746 0.07113 0.07251 Eigenvalues --- 0.07525 0.08418 0.08563 0.09578 0.12838 Eigenvalues --- 0.14741 0.15626 0.15791 0.15972 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16028 0.16100 0.16227 0.17354 0.17450 Eigenvalues --- 0.18975 0.19493 0.21403 0.22026 0.22076 Eigenvalues --- 0.22628 0.23062 0.23280 0.23445 0.23694 Eigenvalues --- 0.24130 0.24590 0.24869 0.24961 0.24999 Eigenvalues --- 0.25148 0.25545 0.25812 0.26407 0.26534 Eigenvalues --- 0.28483 0.29469 0.29584 0.30364 0.31309 Eigenvalues --- 0.32972 0.33391 0.34045 0.34550 0.34651 Eigenvalues --- 0.34709 0.34939 0.34999 0.35384 0.35494 Eigenvalues --- 0.35542 0.35570 0.35594 0.35611 0.35688 Eigenvalues --- 0.35935 0.36044 0.36108 0.36322 0.37527 Eigenvalues --- 0.39163 0.40435 0.40806 0.42646 0.42778 Eigenvalues --- 0.43485 0.44789 0.45786 0.46113 0.46920 Eigenvalues --- 0.47069 0.47363 0.47492 0.47971 0.48194 Eigenvalues --- 0.48577 0.49192 0.50002 0.51408 0.52248 Eigenvalues --- 0.52705 0.53505 0.54203 0.55884 0.60070 Eigenvalues --- 0.65531 0.67095 1.30878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.69229387D-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: 0.60045 0.39955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 -0.00000 0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91520 -0.00000 -0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86992 -0.00000 -0.00000 -0.00000 -0.00000 1.86991 A24 1.91180 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91410 0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89022 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 0.00000 -0.00000 0.00000 0.00000 2.14209 A41 2.15740 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 -0.00000 0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A53 2.07745 -0.00000 -0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -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 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.615993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978113 7.926481 6.673813 2 9 0 -1.988859 10.819378 2.821654 3 9 0 2.368171 9.375485 -0.054378 4 8 0 1.084425 8.418291 4.470448 5 7 0 1.125763 11.197781 5.089100 6 7 0 2.143723 10.918730 5.934770 7 7 0 2.701405 12.623981 4.566401 8 7 0 -0.492431 7.381498 6.490010 9 7 0 3.769447 4.254588 11.989853 10 6 0 3.060336 11.797233 5.582695 11 6 0 1.479424 12.213742 4.284211 12 6 0 -0.101788 10.427977 5.116080 13 6 0 -0.055046 9.191353 4.179927 14 6 0 -1.351261 8.339411 4.374024 15 6 0 -1.369210 7.118130 3.444054 16 6 0 -1.478474 7.879653 5.803469 17 6 0 -2.193889 7.228612 8.034243 18 6 0 -0.874590 7.012643 7.765511 19 6 0 2.985439 4.722356 11.278427 20 6 0 0.120968 6.429657 8.682228 21 6 0 -0.114462 6.371231 10.060162 22 6 0 0.818246 5.809906 10.914099 23 6 0 2.013882 5.301671 10.397118 24 6 0 2.264355 5.361623 9.023618 25 6 0 1.322387 5.922125 8.177878 26 6 0 0.070077 9.649267 2.730205 27 6 0 1.179251 9.294628 1.966542 28 6 0 1.283845 9.733944 0.658685 29 6 0 0.321200 10.524486 0.058034 30 6 0 -0.790606 10.885517 0.808413 31 6 0 -0.892531 10.445705 2.114767 32 1 0 4.019127 11.848682 6.079461 33 1 0 0.823841 12.619194 3.527226 34 1 0 0.912130 7.972879 5.323137 35 1 0 -2.207677 8.975041 4.140846 36 1 0 -2.744157 7.002811 8.934853 37 1 0 -1.027522 6.782017 10.475316 38 1 0 0.628927 5.770727 11.980351 39 1 0 3.191574 4.967368 8.624398 40 1 0 1.511091 5.963220 7.112416 41 1 0 1.954139 8.677062 2.399314 42 1 0 0.441639 10.846909 -0.968932 43 1 0 -1.578964 11.502532 0.394447 44 1 0 -0.929830 11.080978 4.841710 45 1 0 -0.239763 10.104732 6.147099 46 1 0 -0.487225 6.499173 3.616953 47 1 0 -2.260319 6.514479 3.627491 48 1 0 -1.377453 7.428124 2.397817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917989 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647679 4.234243 4.799821 0.000000 5 N 5.482200 3.871094 5.596401 2.847806 0.000000 6 N 5.977704 5.174901 6.188851 3.085213 1.352506 7 N 7.665808 5.319709 5.658213 4.506845 2.188586 8 N 2.551354 5.245489 7.415392 2.764063 4.375513 9 N 9.341984 12.661376 13.162472 9.004844 10.139891 10 C 7.255076 5.837287 6.174184 4.069221 2.084599 11 C 6.630268 4.014014 5.260126 3.820491 1.343540 12 C 4.117919 2.996436 5.825983 2.421317 1.449209 13 C 4.045206 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994432 5.875234 2.438871 3.849320 15 C 3.697749 3.804023 5.594881 2.960445 5.057135 16 C 1.734534 4.218258 7.165791 2.938627 4.278124 17 C 1.718370 6.332987 9.531382 4.986313 5.953844 18 C 2.540022 6.338340 8.789152 4.083017 5.355368 19 C 8.187359 11.551378 12.266422 7.976363 9.148623 20 C 3.984786 7.620194 9.489790 4.756260 6.054353 21 C 4.699644 8.700309 10.839416 6.072288 7.038835 22 C 6.072253 9.922818 11.637144 6.956663 7.940679 23 C 6.758154 10.190912 11.222979 6.760372 7.982977 24 C 6.291546 9.292001 9.926323 5.609528 7.130047 25 C 4.977344 7.977253 8.988292 4.475768 6.116515 26 C 5.273661 2.369966 3.620786 2.360646 3.012765 27 C 6.427589 3.618425 2.346101 2.654525 3.657215 28 C 7.590322 4.070281 1.346371 4.037357 4.668660 29 C 7.836047 3.613990 2.350091 4.948532 5.139287 30 C 6.924161 2.343784 3.605894 4.797233 4.700453 31 C 5.610797 1.356928 4.059894 3.683476 3.672299 32 H 8.043525 6.911488 6.816623 4.792596 3.126666 33 H 6.810098 3.412983 5.072918 4.313370 2.133313 34 H 4.118309 4.772391 5.745001 0.977321 3.240433 35 H 2.847625 2.278098 6.220824 3.355078 4.117230 36 H 2.453610 7.246231 10.609984 6.049176 6.882141 37 H 4.423350 8.706492 11.363594 6.572378 7.290194 38 H 6.768853 10.780697 12.682822 7.975946 8.785733 39 H 7.115207 9.734205 9.768861 5.796917 7.455465 40 H 4.919321 7.364955 7.983801 3.631723 5.625204 41 H 6.569766 4.507229 2.584536 2.261185 3.778250 42 H 8.867647 4.502956 2.590950 5.991512 6.106626 43 H 7.360448 2.554612 4.506179 5.763677 5.426618 44 H 4.183649 2.295780 6.144688 3.359310 2.073718 45 H 3.538470 3.824741 6.766938 2.721896 2.044206 46 H 4.193582 4.642368 5.468558 2.623272 5.181300 47 H 3.433519 4.388077 6.569965 3.939847 5.961138 48 H 4.592887 3.471896 4.882128 3.367057 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446302 6.433077 0.000000 9 N 9.149743 11.238108 7.628201 0.000000 10 C 1.317537 1.358380 5.739694 9.921996 0.000000 11 C 2.200613 1.319532 5.666069 11.312350 2.087780 12 C 2.439962 3.603120 3.364716 10.017282 3.477301 13 C 3.301195 4.419312 2.967046 9.999667 4.296973 14 C 4.615597 5.900733 2.476405 10.045312 5.734075 15 C 5.743599 6.938585 3.180558 10.374794 6.788864 16 C 4.730068 6.442854 1.300684 8.885558 5.999748 17 C 6.069566 8.068447 2.302822 7.749391 7.381685 18 C 5.264916 7.383031 1.381667 6.857042 6.568153 19 C 8.225460 10.371482 6.488109 1.157412 9.082998 20 C 5.638425 7.871997 2.467404 5.383559 6.859873 21 C 6.542018 8.786774 3.729542 4.825831 7.718066 22 C 7.256079 9.501114 4.874458 3.505118 8.324597 23 C 7.175009 9.385423 5.086529 2.591370 8.152672 24 C 6.359007 8.532270 4.254284 3.505622 7.341023 25 C 5.538247 7.736880 2.876149 4.827002 6.653745 26 C 4.022534 4.375435 4.426660 11.337062 4.657479 27 C 4.394855 4.490079 5.188096 11.514247 4.783103 28 C 5.475416 5.062809 6.534027 12.829534 5.626629 29 C 6.165472 5.513496 7.204907 13.912956 6.296399 30 C 5.906854 5.416537 6.681886 13.776353 6.201189 31 C 4.902552 4.865365 5.356509 12.553139 5.429393 32 H 2.098305 2.151006 6.362266 9.626284 1.081065 33 H 3.229542 2.145963 6.159880 12.258030 3.146822 34 H 3.250993 5.040526 1.919405 8.150770 4.394069 35 H 5.092227 6.131472 3.316627 10.936892 6.147818 36 H 6.944515 8.962983 3.345285 7.701480 8.241091 37 H 6.912724 9.107618 4.065509 5.629621 8.111764 38 H 8.083662 10.306741 5.830599 3.487353 9.119240 39 H 6.614439 8.679362 4.894439 3.488307 7.477716 40 H 5.132656 7.229438 2.532391 5.639946 6.227031 41 H 4.190521 4.564301 4.939431 10.715972 4.592717 42 H 7.110791 6.237343 8.277522 14.915197 7.119305 43 H 6.700329 6.081481 7.437698 14.683039 6.966195 44 H 3.266165 3.955063 4.073618 10.944348 4.121105 45 H 2.527584 4.182785 2.756344 9.188891 3.751502 46 H 5.641511 6.970085 3.005492 9.657271 6.672239 47 H 6.642029 7.926302 3.474358 10.554350 7.748528 48 H 6.090406 6.952465 4.187061 11.338830 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544394 1.563219 0.000000 15 C 5.897953 3.918816 2.562575 1.535152 0.000000 16 C 5.462750 2.976864 2.526379 1.506942 2.481671 17 C 7.239302 4.809209 4.825220 3.916771 4.664990 18 C 6.686723 4.391037 4.274908 3.672834 4.350950 19 C 10.358958 8.947603 8.922174 8.919688 9.277936 20 C 7.392131 5.362238 5.284758 4.937129 5.489362 21 C 8.368812 6.395411 6.521792 6.142928 6.775332 22 C 9.241304 7.469274 7.585901 7.340146 7.892907 23 C 9.242835 7.657965 7.619944 7.538549 7.942917 24 C 8.368371 6.821688 6.596044 6.599896 6.886192 25 C 7.400659 5.630770 5.344977 5.240321 5.575321 26 C 3.313265 2.515617 1.525463 2.537334 2.997963 27 C 3.739374 3.584011 2.536381 3.621036 3.662627 28 C 4.396827 4.719114 3.806072 4.763639 4.651825 29 C 4.696343 5.076620 4.348426 5.118540 5.091746 30 C 4.358714 4.386321 3.844262 4.417077 4.634069 31 C 3.668598 3.103783 2.557277 3.122683 3.614828 32 H 3.131498 4.464129 5.221926 6.638115 7.639219 33 H 1.080373 2.860539 3.598410 4.874904 5.922677 34 H 4.402966 2.664284 1.930554 2.481552 3.076696 35 H 4.909629 2.738042 2.163825 1.091717 2.153292 36 H 8.162163 5.770346 5.884756 4.952557 5.661506 37 H 8.609193 6.547626 6.810472 6.305240 7.047578 38 H 10.073052 8.327193 8.544889 8.268948 8.869973 39 H 8.618505 7.278240 6.938005 7.076278 7.229280 40 H 6.860669 5.149834 4.633910 4.619322 4.804875 41 H 4.035628 3.830581 2.733478 3.865120 3.816595 42 H 5.526368 6.123577 5.431235 6.168404 6.054537 43 H 4.998982 5.062661 4.689747 5.088636 5.344818 44 H 2.720012 1.089653 2.184922 2.812921 4.225005 45 H 3.297557 1.089277 2.176728 2.737806 4.183527 46 H 6.080234 4.222730 2.784162 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542437 4.933605 3.763201 2.452099 2.418956 25 C 4.161076 3.753897 2.487164 3.717337 1.398343 26 C 3.869689 6.254433 5.761813 10.288143 6.767205 27 C 4.877260 7.243168 6.561536 10.529919 7.377565 28 C 6.126794 8.530544 7.910202 11.865512 8.754876 29 C 6.576016 8.989347 8.553838 12.909690 9.549055 30 C 5.870176 8.219171 7.962877 12.722589 9.092999 31 C 4.531498 6.861735 6.611894 11.479026 7.764494 32 H 6.786235 7.985474 7.083679 8.881570 7.164906 33 H 5.739790 7.647109 7.230570 11.274470 8.085695 34 H 2.440164 4.189437 3.174840 7.094363 3.780339 35 H 2.120360 4.267170 4.332011 9.797900 5.703133 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820199 2.742024 2.723898 4.581599 2.158321 38 H 6.858760 5.066113 4.644115 2.673000 3.401445 39 H 6.184529 5.870667 4.631904 2.673274 3.401507 40 H 3.784648 4.022171 2.686875 4.590108 2.148096 41 H 4.899690 7.145387 6.290315 9.774555 6.919996 42 H 7.639166 10.054613 9.629358 13.927630 10.618844 43 H 6.510980 8.775591 8.659551 13.611230 9.864641 44 H 3.387399 5.160507 5.010291 9.858638 6.122789 45 H 2.569721 3.956259 3.547291 8.105703 4.479195 46 H 2.769324 4.791371 4.198123 8.597364 5.102132 47 H 2.685118 4.464735 4.392223 9.448095 5.588210 48 H 3.436938 5.698742 5.407183 10.257740 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031677 9.070643 9.025604 7.925011 6.718408 27 C 8.702104 9.608974 9.365625 8.151582 7.069296 28 C 10.082206 10.990377 10.724509 9.489505 8.430286 29 C 10.838906 11.846032 11.706393 10.526761 9.387010 30 C 10.316531 11.422571 11.444988 10.360298 9.132853 31 C 8.963036 10.091860 10.173773 9.140352 7.882255 32 H 7.933159 8.371749 8.094845 7.336840 6.841040 33 H 9.088273 10.046509 10.107312 9.217253 8.168711 34 H 5.104759 5.995508 5.839049 4.726598 3.538848 35 H 6.797034 8.065435 8.393816 7.543031 6.170840 36 H 2.929250 4.246310 5.260326 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263446 9.056069 8.681111 7.414160 6.432774 42 H 11.915614 12.911997 12.743967 11.543903 10.425610 43 H 11.040881 12.199003 12.304984 11.266963 10.007026 44 H 7.076636 8.228844 8.539812 7.771885 6.543413 45 H 5.409879 6.503015 6.797865 6.086218 4.904954 46 H 6.455251 7.444977 7.325312 6.172296 4.940619 47 H 6.782659 7.941577 8.097379 7.135821 5.821742 48 H 7.837327 8.942414 8.944930 7.838011 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612859 6.429518 7.189280 7.200358 33 H 3.166050 3.689823 4.094484 4.083595 3.606108 34 H 3.200410 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989199 5.046321 4.094279 36 H 7.308987 8.318828 9.600982 10.029781 9.215790 37 H 8.331422 9.142335 10.508213 11.151004 10.504468 38 H 10.045924 10.630010 12.013166 12.838792 12.368846 39 H 8.148953 8.191561 9.476934 10.606752 10.581676 40 H 5.904849 6.139089 7.478011 8.484415 8.322696 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988215 4.920626 4.975773 4.040430 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319638 3.649050 4.727768 5.433470 5.217275 47 H 4.007837 4.724259 5.633815 5.956964 5.404927 48 H 2.671947 3.194772 3.927327 4.236445 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434558 5.024670 4.982102 0.000000 35 H 2.827978 7.126649 4.779800 3.483581 0.000000 36 H 7.861018 8.796461 8.574194 5.230101 5.211526 37 H 9.129053 8.394242 9.261541 5.632526 6.806440 38 H 11.022704 9.124445 10.880939 7.017705 8.931506 39 H 9.437552 7.383362 9.494092 5.012712 8.081806 40 H 7.130678 6.480425 7.591304 2.756629 5.632986 41 H 3.363420 5.278904 4.253254 3.182828 4.521331 42 H 3.383811 7.967547 4.847939 6.933365 6.052487 43 H 2.132504 7.986102 4.103012 6.554081 4.562784 44 H 2.800211 5.158834 2.677562 3.644842 2.561069 45 H 4.099033 4.602617 3.783849 2.559408 3.028851 46 H 4.242164 7.415417 6.259522 2.653502 3.060122 47 H 4.428737 8.596355 6.840296 3.881569 2.514094 48 H 3.069375 7.887896 5.750520 3.754523 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317026 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814947 10.099467 7.351513 5.456607 42 H 11.091048 12.233257 13.909948 11.582880 9.502754 43 H 9.723358 11.145010 13.113411 11.541165 9.239238 44 H 6.056158 7.087180 9.032646 8.286793 6.107835 45 H 4.864717 5.513117 7.318815 6.656094 4.598853 46 H 5.798919 6.885424 8.468936 6.399570 4.061869 47 H 5.351696 6.963050 8.869678 7.555512 5.164506 48 H 6.691906 8.110850 9.929627 8.105654 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974887 4.514114 0.000000 45 H 4.571360 7.187005 6.069622 1.770110 0.000000 46 H 3.490860 6.387170 6.050623 4.763284 4.411682 47 H 4.893550 6.870053 5.983100 4.908914 4.829181 48 H 3.557998 5.131490 4.544766 4.417728 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724515 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4488952046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000011 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3099 757. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000095 0.000000752 0.000000247 2 9 0.000000534 0.000001079 0.000000572 3 9 -0.000000270 0.000000366 -0.000000164 4 8 -0.000000134 -0.000000009 -0.000000174 5 7 0.000000756 -0.000000169 0.000000513 6 7 0.000000772 -0.000000617 0.000000168 7 7 0.000001176 -0.000000426 0.000000457 8 7 -0.000000322 0.000000152 -0.000000198 9 7 -0.000000406 -0.000002157 -0.000001071 10 6 0.000000853 -0.000000828 0.000000289 11 6 0.000000792 -0.000000207 0.000000452 12 6 0.000000514 0.000000185 0.000000356 13 6 -0.000000137 0.000000391 0.000000083 14 6 -0.000000110 0.000000803 0.000000174 15 6 -0.000000662 0.000000801 -0.000000084 16 6 0.000000046 0.000000271 0.000000119 17 6 0.000000006 0.000000241 0.000000054 18 6 -0.000000178 -0.000000093 -0.000000007 19 6 -0.000000579 -0.000001694 -0.000001126 20 6 -0.000000256 -0.000000487 -0.000000391 21 6 -0.000000054 -0.000000674 -0.000000328 22 6 -0.000000049 -0.000001100 -0.000000554 23 6 -0.000000327 -0.000001359 -0.000000742 24 6 -0.000000521 -0.000001224 -0.000000679 25 6 -0.000000451 -0.000000783 -0.000000531 26 6 0.000000161 0.000000516 0.000000136 27 6 -0.000000235 0.000000398 0.000000065 28 6 -0.000000307 0.000000561 0.000000294 29 6 0.000000054 0.000000949 0.000000254 30 6 0.000000101 0.000001173 0.000000536 31 6 -0.000000070 0.000000946 0.000000773 32 1 0.000001014 -0.000001154 0.000000178 33 1 0.000000947 0.000000217 0.000000659 34 1 -0.000000173 -0.000000206 -0.000000088 35 1 0.000000012 0.000000963 0.000000369 36 1 -0.000000059 0.000000283 0.000000108 37 1 0.000000082 -0.000000451 -0.000000149 38 1 -0.000000029 -0.000001179 -0.000000529 39 1 -0.000000696 -0.000001400 -0.000000964 40 1 -0.000000550 -0.000000669 -0.000000608 41 1 -0.000000313 0.000000089 -0.000000189 42 1 -0.000000068 0.000001120 0.000000370 43 1 0.000000253 0.000001457 0.000000729 44 1 0.000000671 0.000000450 0.000000586 45 1 0.000000518 0.000000064 0.000000331 46 1 -0.000000776 0.000000561 -0.000000252 47 1 -0.000000777 0.000001066 -0.000000057 48 1 -0.000000658 0.000001032 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000072 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 19 52 DE= -1.41D-11 DEPred=-7.62D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00235 0.00293 0.00396 0.00454 Eigenvalues --- 0.00846 0.00998 0.01331 0.01494 0.01655 Eigenvalues --- 0.01839 0.01962 0.02066 0.02125 0.02126 Eigenvalues --- 0.02176 0.02190 0.02219 0.02229 0.02232 Eigenvalues --- 0.02237 0.02244 0.02265 0.02269 0.02276 Eigenvalues --- 0.02290 0.02299 0.02314 0.02339 0.02476 Eigenvalues --- 0.02524 0.02720 0.02873 0.03377 0.04385 Eigenvalues --- 0.04791 0.05008 0.05166 0.05497 0.05533 Eigenvalues --- 0.05612 0.06002 0.06749 0.07106 0.07210 Eigenvalues --- 0.07300 0.08565 0.08689 0.09574 0.12811 Eigenvalues --- 0.14866 0.15795 0.15814 0.15971 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16037 0.16135 0.16242 0.17400 0.17451 Eigenvalues --- 0.18870 0.19514 0.21161 0.22025 0.22234 Eigenvalues --- 0.22478 0.23063 0.23368 0.23548 0.23729 Eigenvalues --- 0.24134 0.24588 0.24847 0.24949 0.25000 Eigenvalues --- 0.25136 0.25375 0.25806 0.26448 0.27178 Eigenvalues --- 0.28474 0.29534 0.29587 0.30338 0.31307 Eigenvalues --- 0.33019 0.33393 0.34072 0.34543 0.34653 Eigenvalues --- 0.34709 0.34955 0.35066 0.35460 0.35506 Eigenvalues --- 0.35556 0.35571 0.35607 0.35659 0.35694 Eigenvalues --- 0.35940 0.36088 0.36249 0.36334 0.37436 Eigenvalues --- 0.39622 0.40641 0.41171 0.42607 0.42811 Eigenvalues --- 0.43551 0.44814 0.46047 0.46114 0.46923 Eigenvalues --- 0.47119 0.47355 0.47579 0.47884 0.48203 Eigenvalues --- 0.48576 0.49311 0.50985 0.51632 0.52457 Eigenvalues --- 0.52783 0.53811 0.54626 0.55872 0.60144 Eigenvalues --- 0.66027 0.67189 1.31213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.24554722D-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: 0.64668 0.35332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 0.00000 2.65937 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 -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 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.481242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978115 7.926471 6.673805 2 9 0 -1.988857 10.819380 2.821660 3 9 0 2.368169 9.375496 -0.054381 4 8 0 1.084425 8.418284 4.470443 5 7 0 1.125761 11.197771 5.089107 6 7 0 2.143718 10.918717 5.934781 7 7 0 2.701405 12.623973 4.566421 8 7 0 -0.492432 7.381490 6.490003 9 7 0 3.769454 4.254612 11.989859 10 6 0 3.060332 11.797222 5.582713 11 6 0 1.479425 12.213735 4.284223 12 6 0 -0.101791 10.427967 5.116082 13 6 0 -0.055047 9.191348 4.179924 14 6 0 -1.351262 8.339404 4.374017 15 6 0 -1.369210 7.118126 3.444043 16 6 0 -1.478476 7.879642 5.803460 17 6 0 -2.193890 7.228606 8.034236 18 6 0 -0.874590 7.012638 7.765505 19 6 0 2.985444 4.722374 11.278431 20 6 0 0.120970 6.429657 8.682225 21 6 0 -0.114449 6.371261 10.060161 22 6 0 0.818261 5.809943 10.914101 23 6 0 2.013886 5.301683 10.397119 24 6 0 2.264346 5.361604 9.023615 25 6 0 1.322377 5.922101 8.177873 26 6 0 0.070076 9.649266 2.730204 27 6 0 1.179249 9.294630 1.966539 28 6 0 1.283844 9.733953 0.658684 29 6 0 0.321199 10.524499 0.058037 30 6 0 -0.790605 10.885528 0.808419 31 6 0 -0.892531 10.445709 2.114771 32 1 0 4.019120 11.848670 6.079483 33 1 0 0.823845 12.619189 3.527237 34 1 0 0.912129 7.972869 5.323130 35 1 0 -2.207678 8.975035 4.140841 36 1 0 -2.744156 7.002808 8.934848 37 1 0 -1.027500 6.782068 10.475315 38 1 0 0.628952 5.770788 11.980356 39 1 0 3.191556 4.967329 8.624394 40 1 0 1.511072 5.963173 7.112408 41 1 0 1.954137 8.677061 2.399308 42 1 0 0.441639 10.846927 -0.968927 43 1 0 -1.578963 11.502546 0.394456 44 1 0 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6.332981 9.531382 4.986311 5.953833 18 C 2.540022 6.338334 8.789153 4.083015 5.355357 19 C 8.187359 11.551369 12.266426 7.976360 9.148602 20 C 3.984786 7.620188 9.489792 4.756258 6.054338 21 C 4.699645 8.700291 10.839409 6.072277 7.038799 22 C 6.072254 9.922801 11.637139 6.956653 7.940643 23 C 6.758154 10.190904 11.222982 6.760369 7.982957 24 C 6.291546 9.292003 9.926335 5.609536 7.130048 25 C 4.977343 7.977257 8.988305 4.475778 6.116520 26 C 5.273659 2.369966 3.620787 2.360646 3.012767 27 C 6.427588 3.618424 2.346101 2.654526 3.657218 28 C 7.590321 4.070281 1.346371 4.037358 4.668662 29 C 7.836045 3.613990 2.350091 4.948533 5.139288 30 C 6.924159 2.343784 3.605895 4.797234 4.700452 31 C 5.610794 1.356928 4.059894 3.683476 3.672299 32 H 8.043517 6.911487 6.816636 4.792598 3.126666 33 H 6.810095 3.412982 5.072915 4.313368 2.133313 34 H 4.118309 4.772389 5.745002 0.977321 3.240432 35 H 2.847625 2.278098 6.220822 3.355078 4.117230 36 H 2.453611 7.246225 10.609984 6.049175 6.882128 37 H 4.423351 8.706466 11.363580 6.572360 7.290144 38 H 6.768854 10.780674 12.682811 7.975932 8.785686 39 H 7.115206 9.734214 9.768882 5.796931 7.455480 40 H 4.919319 7.364970 7.983824 3.631746 5.625232 41 H 6.569765 4.507229 2.584536 2.261187 3.778255 42 H 8.867645 4.502956 2.590950 5.991513 6.106627 43 H 7.360446 2.554612 4.506179 5.763677 5.426616 44 H 4.183646 2.295773 6.144687 3.359310 2.073718 45 H 3.538464 3.824736 6.766939 2.721897 2.044206 46 H 4.193583 4.642371 5.468562 2.623274 5.181302 47 H 3.433523 4.388078 6.569964 3.939848 5.961138 48 H 4.592889 3.471900 4.882125 3.367055 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446294 6.433070 0.000000 9 N 9.149715 11.238077 7.628201 0.000000 10 C 1.317537 1.358380 5.739686 9.921962 0.000000 11 C 2.200613 1.319532 5.666063 11.312325 2.087780 12 C 2.439961 3.603120 3.364711 10.017268 3.477301 13 C 3.301196 4.419313 2.967044 9.999663 4.296974 14 C 4.615596 5.900734 2.476406 10.045313 5.734075 15 C 5.743599 6.938587 3.180561 10.374804 6.788865 16 C 4.730064 6.442852 1.300684 8.885558 5.999745 17 C 6.069552 8.068434 2.302822 7.749391 7.381670 18 C 5.264901 7.383018 1.381666 6.857042 6.568137 19 C 8.225434 10.371452 6.488109 1.157412 9.082966 20 C 5.638405 7.871978 2.467404 5.383559 6.859852 21 C 6.541975 8.786730 3.729539 4.825831 7.718019 22 C 7.256035 9.501068 4.874456 3.505118 8.324548 23 C 7.174984 9.385396 5.086529 2.591370 8.152642 24 C 6.359006 8.532269 4.254287 3.505622 7.341020 25 C 5.538251 7.736885 2.876152 4.827002 6.653749 26 C 4.022538 4.375439 4.426659 11.337059 4.657483 27 C 4.394861 4.490085 5.188097 11.514247 4.783111 28 C 5.475422 5.062816 6.534028 12.829535 5.626638 29 C 6.165476 5.513501 7.204907 13.912955 6.296405 30 C 5.906856 5.416540 6.681885 13.776349 6.201193 31 C 4.902553 4.865367 5.356508 12.553133 5.429396 32 H 2.098306 2.151006 6.362258 9.626245 1.081065 33 H 3.229542 2.145963 6.159875 12.258007 3.146822 34 H 3.250992 5.040524 1.919404 8.150768 4.394068 35 H 5.092226 6.131473 3.316627 10.936891 6.147818 36 H 6.944498 8.962967 3.345285 7.701479 8.241073 37 H 6.912665 9.107559 4.065504 5.629622 8.111701 38 H 8.083605 10.306679 5.830596 3.487353 9.119175 39 H 6.614454 8.679378 4.894443 3.488307 7.477732 40 H 5.132686 7.229468 2.532398 5.639947 6.227062 41 H 4.190529 4.564308 4.939432 10.715975 4.592727 42 H 7.110795 6.237348 8.277522 14.915197 7.119312 43 H 6.700329 6.081483 7.437697 14.683034 6.966197 44 H 3.266165 3.955063 4.073614 10.944334 4.121105 45 H 2.527583 4.182784 2.756337 9.188876 3.751500 46 H 5.641514 6.970089 3.005496 9.657283 6.672243 47 H 6.642029 7.926303 3.474364 10.554365 7.748529 48 H 6.090406 6.952466 4.187063 11.338838 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563219 0.000000 15 C 5.897953 3.918815 2.562575 1.535152 0.000000 16 C 5.462749 2.976863 2.526379 1.506942 2.481672 17 C 7.239292 4.809200 4.825217 3.916771 4.664995 18 C 6.686712 4.391028 4.274905 3.672834 4.350955 19 C 10.358934 8.947589 8.922169 8.919689 9.277945 20 C 7.392116 5.362227 5.284754 4.937130 5.489369 21 C 8.368775 6.395384 6.521779 6.142925 6.775341 22 C 9.241265 7.469248 7.585888 7.340143 7.892917 23 C 9.242814 7.657952 7.619940 7.538549 7.942926 24 C 8.368371 6.821690 6.596049 6.599900 6.886198 25 C 7.400664 5.630776 5.344985 5.240326 5.575326 26 C 3.313267 2.515617 1.525462 2.537334 2.997963 27 C 3.739377 3.584011 2.536381 3.621035 3.662627 28 C 4.396829 4.719114 3.806072 4.763639 4.651825 29 C 4.696344 5.076619 4.348426 5.118540 5.091748 30 C 4.358714 4.386319 3.844261 4.417078 4.634071 31 C 3.668598 3.103781 2.557276 3.122683 3.614830 32 H 3.131498 4.464129 5.221928 6.638115 7.639221 33 H 1.080373 2.860540 3.598410 4.874904 5.922677 34 H 4.402964 2.664283 1.930554 2.481552 3.076696 35 H 4.909630 2.738041 2.163825 1.091717 2.153292 36 H 8.162151 5.770336 5.884752 4.952557 5.661511 37 H 8.609141 6.547587 6.810451 6.305233 7.047587 38 H 10.073000 8.327158 8.544871 8.268944 8.869984 39 H 8.618520 7.278252 6.938017 7.076284 7.229285 40 H 6.860697 5.149857 4.633930 4.619331 4.804877 41 H 4.035631 3.830584 2.733479 3.865120 3.816593 42 H 5.526369 6.123576 5.431235 6.168405 6.054538 43 H 4.998981 5.062658 4.689747 5.088636 5.344821 44 H 2.720013 1.089653 2.184922 2.812921 4.225004 45 H 3.297557 1.089277 2.176728 2.737805 4.183526 46 H 6.080236 4.222731 2.784164 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244453 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027125 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933603 3.763201 2.452099 2.418956 25 C 4.161079 3.753894 2.487164 3.717337 1.398343 26 C 3.869689 6.254430 5.761810 10.288140 6.767202 27 C 4.877260 7.243167 6.561535 10.529919 7.377565 28 C 6.126794 8.530543 7.910202 11.865513 8.754876 29 C 6.576016 8.989345 8.553837 12.909689 9.549054 30 C 5.870175 8.219168 7.962875 12.722585 9.092996 31 C 4.531497 6.861731 6.611890 11.479021 7.764490 32 H 6.786232 7.985458 7.083662 8.881533 7.164883 33 H 5.739790 7.647101 7.230561 11.274449 8.085681 34 H 2.440164 4.189436 3.174839 7.094361 3.780337 35 H 2.120360 4.267169 4.332010 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820195 2.742030 2.723897 4.581599 2.158321 38 H 6.858758 5.066116 4.644115 2.672999 3.401445 39 H 6.184532 5.870664 4.631903 2.673274 3.401507 40 H 3.784652 4.022167 2.686875 4.590109 2.148096 41 H 4.899690 7.145388 6.290316 9.774557 6.919998 42 H 7.639166 10.054611 9.629358 13.927630 10.618843 43 H 6.510980 8.775587 8.659548 13.611225 9.864637 44 H 3.387399 5.160500 5.010283 9.858624 6.122779 45 H 2.569718 3.956248 3.547280 8.105688 4.479181 46 H 2.769323 4.791375 4.198129 8.597375 5.102140 47 H 2.685120 4.464744 4.392232 9.448111 5.588222 48 H 3.436939 5.698747 5.407187 10.257748 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031665 9.070632 9.025601 7.925017 6.718416 27 C 8.702095 9.608966 9.365625 8.151592 7.069307 28 C 10.082197 10.990369 10.724509 9.489515 8.430297 29 C 10.838895 11.846022 11.706392 10.526770 9.387020 30 C 10.316517 11.422558 11.444985 10.360305 9.132861 31 C 8.963022 10.091846 10.173768 9.140357 7.882262 32 H 7.933108 8.371694 8.094812 7.336837 6.841044 33 H 9.088240 10.046474 10.107293 9.217254 8.168717 34 H 5.104750 5.995500 5.839047 4.726604 3.538857 35 H 6.797029 8.065430 8.393815 7.543035 6.170844 36 H 2.929255 4.246314 5.260325 5.271292 4.275234 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263440 9.056064 8.681114 7.414171 6.432786 42 H 11.915603 12.911987 12.743967 11.543913 10.425620 43 H 11.040866 12.198989 12.304980 11.266969 10.007033 44 H 7.076610 8.228819 8.539800 7.771888 6.543419 45 H 5.409848 6.502986 6.797850 6.086220 4.904959 46 H 6.455262 7.444990 7.325322 6.172303 4.940624 47 H 6.782678 7.941596 8.097394 7.135829 5.821748 48 H 7.837333 8.942422 8.944937 7.838017 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625833 5.612869 6.429528 7.189288 7.200363 33 H 3.166050 3.689822 4.094482 4.083592 3.606106 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046320 4.094278 36 H 7.308984 8.318827 9.600981 10.029780 9.215787 37 H 8.331402 9.142318 10.508196 11.150985 10.504446 38 H 10.045907 10.629996 12.013152 12.838776 12.368828 39 H 8.148967 8.191578 9.476952 10.606770 10.581690 40 H 5.904868 6.139111 7.478033 8.484435 8.322715 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975769 4.040425 45 H 3.461014 4.488534 5.708026 6.129239 5.423523 46 H 3.319641 3.649053 4.727771 5.433475 5.217279 47 H 4.007837 4.724257 5.633814 5.956964 5.404927 48 H 2.671946 3.194769 3.927325 4.236446 3.850219 31 32 33 34 35 31 C 0.000000 32 H 6.466186 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434558 5.024669 4.982100 0.000000 35 H 2.827977 7.126649 4.779802 3.483581 0.000000 36 H 7.861014 8.796442 8.574184 5.230099 5.211525 37 H 9.129030 8.394175 9.261494 5.632511 6.806430 38 H 11.022685 9.124373 10.880892 7.017692 8.931499 39 H 9.437564 7.383380 9.494106 5.012725 8.081812 40 H 7.130696 6.480457 7.591330 2.756652 5.632994 41 H 3.363420 5.278916 4.253253 3.182830 4.521330 42 H 3.383811 7.967556 4.847936 6.933365 6.052486 43 H 2.132504 7.986105 4.103010 6.554081 4.562783 44 H 2.800206 5.158834 2.677564 3.644842 2.561069 45 H 4.099030 4.602615 3.783849 2.559408 3.028850 46 H 4.242167 7.415421 6.259523 2.653503 3.060122 47 H 4.428737 8.596357 6.840296 3.881571 2.514093 48 H 3.069377 7.887898 5.750519 3.754522 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317040 0.000000 38 H 4.708593 2.455945 0.000000 39 H 6.282693 4.951729 4.298252 0.000000 40 H 4.744374 4.292328 4.950966 2.470190 0.000000 41 H 8.221336 8.814934 10.099457 7.351532 5.456630 42 H 11.091046 12.233239 13.909932 11.582899 9.502775 43 H 9.723354 11.144987 13.113391 11.541178 9.239256 44 H 6.056149 7.087142 9.032612 8.286805 6.107857 45 H 4.864705 5.513074 7.318778 6.656106 4.598876 46 H 5.798924 6.885435 8.468949 6.399575 4.061869 47 H 5.351707 6.963071 8.869701 7.555517 5.164503 48 H 6.691911 8.110856 9.929635 8.105660 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478994 5.974883 4.514109 0.000000 45 H 4.571364 7.187004 6.069618 1.770111 0.000000 46 H 3.490861 6.387174 6.050628 4.763285 4.411682 47 H 4.893549 6.870053 5.983101 4.908913 4.829180 48 H 3.557993 5.131491 4.544770 4.417727 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724516 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493719310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000027 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1364 251. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000223 0.000000683 0.000000349 2 9 0.000000079 0.000001236 0.000000704 3 9 -0.000000465 0.000000404 -0.000000018 4 8 -0.000000167 0.000000085 -0.000000243 5 7 0.000000582 -0.000000484 0.000000551 6 7 0.000000636 -0.000000583 0.000000169 7 7 0.000001193 -0.000000566 0.000000541 8 7 -0.000000207 0.000000108 -0.000000339 9 7 -0.000000446 -0.000002151 -0.000001110 10 6 0.000001002 -0.000000590 0.000000080 11 6 0.000000808 -0.000000161 0.000000535 12 6 0.000000812 0.000000639 0.000000377 13 6 0.000000007 -0.000000050 0.000000375 14 6 -0.000000156 0.000000690 -0.000000021 15 6 -0.000000740 0.000000726 -0.000000120 16 6 0.000000148 0.000000557 0.000000318 17 6 0.000000021 0.000000249 0.000000091 18 6 -0.000000294 -0.000000053 0.000000018 19 6 -0.000000490 -0.000001708 -0.000001084 20 6 -0.000000258 -0.000000516 -0.000000484 21 6 -0.000000061 -0.000000657 -0.000000202 22 6 -0.000000333 -0.000001079 -0.000000528 23 6 -0.000000204 -0.000001434 -0.000000674 24 6 -0.000000481 -0.000001108 -0.000000848 25 6 -0.000000448 -0.000000783 -0.000000584 26 6 0.000000163 0.000000606 0.000000234 27 6 -0.000000244 0.000000354 0.000000131 28 6 -0.000000197 0.000000649 -0.000000140 29 6 -0.000000056 0.000000926 0.000000509 30 6 0.000000103 0.000001144 0.000000553 31 6 0.000000467 0.000000900 0.000000094 32 1 0.000000999 -0.000001223 0.000000184 33 1 0.000000947 0.000000242 0.000000659 34 1 -0.000000170 -0.000000139 -0.000000114 35 1 -0.000000002 0.000000880 0.000000449 36 1 -0.000000086 0.000000211 0.000000071 37 1 0.000000032 -0.000000539 -0.000000148 38 1 -0.000000090 -0.000001268 -0.000000532 39 1 -0.000000618 -0.000001333 -0.000000971 40 1 -0.000000482 -0.000000593 -0.000000593 41 1 -0.000000299 0.000000057 -0.000000098 42 1 -0.000000050 0.000001090 0.000000408 43 1 0.000000276 0.000001433 0.000000761 44 1 0.000000664 0.000000413 0.000000668 45 1 0.000000472 0.000000032 0.000000323 46 1 -0.000000755 0.000000601 -0.000000240 47 1 -0.000000735 0.000001090 -0.000000055 48 1 -0.000000656 0.000001013 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002151 RMS 0.000000633 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 0.000000093 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 19 53 DE= -1.68D-11 DEPred=-2.48D-11 R= 6.78D-01 Trust test= 6.78D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00240 0.00298 0.00447 0.00643 Eigenvalues --- 0.00853 0.01011 0.01253 0.01541 0.01657 Eigenvalues --- 0.01841 0.01960 0.02106 0.02125 0.02132 Eigenvalues --- 0.02177 0.02190 0.02219 0.02230 0.02235 Eigenvalues --- 0.02238 0.02240 0.02264 0.02267 0.02287 Eigenvalues --- 0.02289 0.02303 0.02320 0.02339 0.02473 Eigenvalues --- 0.02529 0.02736 0.02886 0.03363 0.04364 Eigenvalues --- 0.04800 0.04991 0.05157 0.05428 0.05526 Eigenvalues --- 0.05608 0.06017 0.06746 0.07126 0.07285 Eigenvalues --- 0.07354 0.08500 0.08597 0.09568 0.12792 Eigenvalues --- 0.14604 0.15586 0.15746 0.15970 0.15975 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16024 0.16084 0.16202 0.17246 0.17431 Eigenvalues --- 0.18795 0.19427 0.21420 0.21985 0.22026 Eigenvalues --- 0.22612 0.23074 0.23310 0.23436 0.23698 Eigenvalues --- 0.24123 0.24598 0.24720 0.24907 0.24997 Eigenvalues --- 0.25006 0.25613 0.25815 0.26264 0.26618 Eigenvalues --- 0.28395 0.29297 0.29577 0.30425 0.31155 Eigenvalues --- 0.32995 0.33437 0.34095 0.34521 0.34656 Eigenvalues --- 0.34708 0.34944 0.34987 0.35461 0.35484 Eigenvalues --- 0.35542 0.35570 0.35596 0.35608 0.35688 Eigenvalues --- 0.35936 0.36071 0.36135 0.36353 0.37589 Eigenvalues --- 0.39307 0.40278 0.40702 0.42641 0.42782 Eigenvalues --- 0.43558 0.44997 0.45800 0.46114 0.46936 Eigenvalues --- 0.47043 0.47341 0.47431 0.47736 0.48162 Eigenvalues --- 0.48586 0.49413 0.50165 0.51444 0.52250 Eigenvalues --- 0.52743 0.53626 0.54290 0.55883 0.60071 Eigenvalues --- 0.66141 0.67109 1.30975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.45574966D-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= 2.27947408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 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0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.496958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978129 7.926433 6.673795 2 9 0 -1.988851 10.819398 2.821667 3 9 0 2.368153 9.375478 -0.054390 4 8 0 1.084418 8.418274 4.470437 5 7 0 1.125781 11.197760 5.089104 6 7 0 2.143744 10.918692 5.934766 7 7 0 2.701433 12.623949 4.566408 8 7 0 -0.492433 7.381504 6.490010 9 7 0 3.769464 4.254654 11.989874 10 6 0 3.060363 11.797190 5.582692 11 6 0 1.479447 12.213724 4.284221 12 6 0 -0.101777 10.427967 5.116084 13 6 0 -0.055049 9.191347 4.179925 14 6 0 -1.351269 8.339415 4.374022 15 6 0 -1.369235 7.118141 3.444043 16 6 0 -1.478480 7.879645 5.803464 17 6 0 -2.193903 7.228568 8.034225 18 6 0 -0.874597 7.012629 7.765504 19 6 0 2.985451 4.722408 11.278443 20 6 0 0.120966 6.429658 8.682227 21 6 0 -0.114480 6.371210 10.060157 22 6 0 0.818232 5.809901 10.914099 23 6 0 2.013889 5.301705 10.397128 24 6 0 2.264378 5.361679 9.023631 25 6 0 1.322405 5.922165 8.177886 26 6 0 0.070073 9.649267 2.730204 27 6 0 1.179240 9.294622 1.966535 28 6 0 1.283834 9.733944 0.658680 29 6 0 0.321194 10.524498 0.058037 30 6 0 -0.790605 10.885537 0.808422 31 6 0 -0.892530 10.445718 2.114774 32 1 0 4.019157 11.848625 6.079453 33 1 0 0.823862 12.619189 3.527244 34 1 0 0.912126 7.972869 5.323130 35 1 0 -2.207681 8.975054 4.140856 36 1 0 -2.744174 7.002748 8.934829 37 1 0 -1.027557 6.781966 10.475304 38 1 0 0.628901 5.770705 11.980349 39 1 0 3.191612 4.967454 8.624418 40 1 0 1.511121 5.963276 7.112427 41 1 0 1.954124 8.677046 2.399301 42 1 0 0.441632 10.846926 -0.968928 43 1 0 -1.578959 11.502561 0.394463 44 1 0 -0.929813 11.080977 4.841719 45 1 0 -0.239753 10.104718 6.147102 46 1 0 -0.487254 6.499176 3.616930 47 1 0 -2.260348 6.514497 3.627482 48 1 0 -1.377483 7.428144 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482235 3.871093 5.596403 2.847806 0.000000 6 N 5.977739 5.174899 6.188849 3.085210 1.352505 7 N 7.665844 5.319708 5.658216 4.506845 2.188586 8 N 2.551354 5.245486 7.415393 2.764060 4.375495 9 N 9.341984 12.661361 13.162477 9.004840 10.139843 10 C 7.255112 5.837285 6.174183 4.069218 2.084599 11 C 6.630303 4.014013 5.260131 3.820493 1.343540 12 C 4.117953 2.996434 5.825984 2.421318 1.449209 13 C 4.045219 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697725 3.804021 5.594879 2.960447 5.057135 16 C 1.734535 4.218263 7.165790 2.938627 4.278127 17 C 1.718370 6.332999 9.531383 4.986319 5.953867 18 C 2.540022 6.338342 8.789153 4.083019 5.355366 19 C 8.187359 11.551365 12.266426 7.976359 9.148578 20 C 3.984786 7.620191 9.489793 4.756260 6.054335 21 C 4.699643 8.700309 10.839425 6.072297 7.038835 22 C 6.072252 9.922814 11.637153 6.956670 7.940666 23 C 6.758154 10.190902 11.222983 6.760369 7.982939 24 C 6.291547 9.291987 9.926319 5.609515 7.129990 25 C 4.977345 7.977242 8.988288 4.475754 6.116464 26 C 5.273671 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654524 3.657216 28 C 7.590325 4.070281 1.346371 4.037357 4.668661 29 C 7.836053 3.613990 2.350091 4.948531 5.139288 30 C 6.924172 2.343784 3.605895 4.797233 4.700452 31 C 5.610810 1.356928 4.059894 3.683476 3.672299 32 H 8.043559 6.911486 6.816619 4.792591 3.126666 33 H 6.810131 3.412982 5.072928 4.313373 2.133313 34 H 4.118317 4.772391 5.745002 0.977321 3.240422 35 H 2.847627 2.278102 6.220826 3.355077 4.117228 36 H 2.453610 7.246245 10.609985 6.049184 6.882171 37 H 4.423348 8.706498 11.363608 6.572394 7.290216 38 H 6.768851 10.780695 12.682836 7.975958 8.785731 39 H 7.115209 9.734186 9.768852 5.796895 7.455389 40 H 4.919324 7.364941 7.983789 3.631694 5.625135 41 H 6.569767 4.507229 2.584536 2.261184 3.778253 42 H 8.867652 4.502956 2.590950 5.991511 6.106627 43 H 7.360460 2.554612 4.506179 5.763676 5.426617 44 H 4.183688 2.295777 6.144688 3.359310 2.073718 45 H 3.538508 3.824739 6.766939 2.721898 2.044207 46 H 4.193560 4.642365 5.468551 2.623273 5.181300 47 H 3.433482 4.388077 6.569963 3.939848 5.961137 48 H 4.592866 3.471892 4.882128 3.367062 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433060 0.000000 9 N 9.149683 11.238044 7.628202 0.000000 10 C 1.317537 1.358380 5.739674 9.921928 0.000000 11 C 2.200613 1.319532 5.666053 11.312297 2.087780 12 C 2.439962 3.603119 3.364702 10.017249 3.477301 13 C 3.301193 4.419312 2.967040 9.999657 4.296971 14 C 4.615594 5.900733 2.476408 10.045316 5.734072 15 C 5.743597 6.938585 3.180575 10.374826 6.788862 16 C 4.730069 6.442857 1.300684 8.885558 5.999749 17 C 6.069590 8.068471 2.302822 7.749391 7.381709 18 C 5.264913 7.383029 1.381667 6.857042 6.568150 19 C 8.225406 10.371424 6.488110 1.157412 9.082936 20 C 5.638404 7.871977 2.467404 5.383559 6.859851 21 C 6.542019 8.786774 3.729543 4.825831 7.718068 22 C 7.256066 9.501099 4.874459 3.505118 8.324583 23 C 7.174962 9.385376 5.086530 2.591370 8.152620 24 C 6.358934 8.532200 4.254285 3.505622 7.340944 25 C 5.538183 7.736821 2.876149 4.827002 6.653679 26 C 4.022532 4.375435 4.426658 11.337055 4.657477 27 C 4.394852 4.490082 5.188095 11.514246 4.783102 28 C 5.475414 5.062811 6.534027 12.829534 5.626628 29 C 6.165470 5.513496 7.204906 13.912952 6.296396 30 C 5.906852 5.416536 6.681885 13.776345 6.201187 31 C 4.902550 4.865364 5.356507 12.553129 5.429391 32 H 2.098305 2.151006 6.362246 9.626205 1.081065 33 H 3.229542 2.145963 6.159867 12.257982 3.146822 34 H 3.250977 5.040515 1.919403 8.150765 4.394055 35 H 5.092223 6.131471 3.316625 10.936889 6.147815 36 H 6.944547 8.963015 3.345285 7.701481 8.241125 37 H 6.912752 9.107644 4.065510 5.629621 8.111794 38 H 8.083662 10.306739 5.830599 3.487353 9.119240 39 H 6.614340 8.679265 4.894439 3.488307 7.477607 40 H 5.132567 7.229359 2.532391 5.639946 6.226940 41 H 4.190518 4.564304 4.939430 10.715974 4.592716 42 H 7.110789 6.237343 8.277522 14.915195 7.119303 43 H 6.700326 6.081479 7.437697 14.683029 6.966192 44 H 3.266166 3.955062 4.073606 10.944314 4.121105 45 H 2.527587 4.182785 2.756325 9.188855 3.751504 46 H 5.641509 6.970085 3.005515 9.657314 6.672237 47 H 6.642026 7.926302 3.474376 10.554389 7.748526 48 H 6.090405 6.952466 4.187075 11.338863 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526381 1.506942 2.481671 17 C 7.239324 4.809230 4.825229 3.916771 4.664981 18 C 6.686721 4.391037 4.274909 3.672836 4.350957 19 C 10.358910 8.947572 8.922165 8.919692 9.277966 20 C 7.392114 5.362225 5.284754 4.937132 5.489379 21 C 8.368811 6.395411 6.521797 6.142931 6.775343 22 C 9.241290 7.469265 7.585902 7.340149 7.892924 23 C 9.242796 7.657939 7.619937 7.538553 7.942944 24 C 8.368313 6.821648 6.596028 6.599900 6.886226 25 C 7.400608 5.630734 5.344962 5.240325 5.575352 26 C 3.313267 2.515617 1.525463 2.537334 2.997961 27 C 3.739378 3.584011 2.536381 3.621035 3.662625 28 C 4.396831 4.719114 3.806072 4.763638 4.651822 29 C 4.696346 5.076620 4.348426 5.118540 5.091744 30 C 4.358714 4.386320 3.844262 4.417079 4.634067 31 C 3.668599 3.103783 2.557277 3.122684 3.614826 32 H 3.131498 4.464128 5.221923 6.638112 7.639217 33 H 1.080374 2.860538 3.598413 4.874905 5.922679 34 H 4.402958 2.664277 1.930553 2.481556 3.076709 35 H 4.909628 2.738039 2.163824 1.091717 2.153292 36 H 8.162193 5.770372 5.884766 4.952556 5.661493 37 H 8.609214 6.547643 6.810483 6.305242 7.047580 38 H 10.073049 8.327191 8.544893 8.268951 8.869986 39 H 8.618425 7.278188 6.937983 7.076282 7.229321 40 H 6.860602 5.149785 4.633886 4.619326 4.804915 41 H 4.035633 3.830583 2.733478 3.865119 3.816593 42 H 5.526370 6.123577 5.431235 6.168405 6.054534 43 H 4.998981 5.062660 4.689748 5.088637 5.344816 44 H 2.720010 1.089653 2.184922 2.812922 4.225004 45 H 3.297556 1.089277 2.176728 2.737805 4.183527 46 H 6.080234 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254439 5.761814 10.288137 6.767204 27 C 4.877260 7.243172 6.561538 10.529918 7.377565 28 C 6.126794 8.530547 7.910204 11.865512 8.754877 29 C 6.576018 8.989352 8.553841 12.909688 9.549055 30 C 5.870179 8.219178 7.962880 12.722582 9.092998 31 C 4.531501 6.861744 6.611896 11.479017 7.764492 32 H 6.786235 7.985498 7.083675 8.881499 7.164882 33 H 5.739795 7.647130 7.230569 11.274428 8.085679 34 H 2.440166 4.189444 3.174843 7.094359 3.780339 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644114 2.672999 3.401445 39 H 6.184529 5.870668 4.631904 2.673274 3.401507 40 H 3.784649 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774557 6.919998 42 H 7.639167 10.054617 9.629361 13.927628 10.618845 43 H 6.510984 8.775599 8.659553 13.611221 9.864640 44 H 3.387406 5.160531 5.010292 9.858606 6.122778 45 H 2.569725 3.956284 3.547290 8.105669 4.479179 46 H 2.769324 4.791363 4.198135 8.597405 5.102156 47 H 2.685115 4.464717 4.392229 9.448132 5.588229 48 H 3.436938 5.698734 5.407190 10.257771 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070646 9.025599 7.924999 6.718397 27 C 8.702112 9.608981 9.365624 8.151575 7.069288 28 C 10.082214 10.990384 10.724509 9.489499 8.430279 29 C 10.838912 11.846036 11.706391 10.526754 9.387004 30 C 10.316534 11.422572 11.444983 10.360289 9.132845 31 C 8.963039 10.091859 10.173766 9.140340 7.882245 32 H 7.933160 8.371733 8.094787 7.336751 6.840967 33 H 9.088272 10.046496 10.107277 9.217202 8.168669 34 H 5.104767 5.995513 5.839045 4.726585 3.538834 35 H 6.797030 8.065431 8.393813 7.543029 6.170839 36 H 2.929248 4.246309 5.260327 5.271298 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263456 9.056079 8.681114 7.414153 6.432766 42 H 11.915620 12.912001 12.743967 11.543897 10.425604 43 H 11.040883 12.199002 12.304978 11.266952 10.007018 44 H 7.076635 8.228834 8.539786 7.771848 6.543381 45 H 5.409877 6.503004 6.797835 6.086174 4.904913 46 H 6.455270 7.445003 7.325349 6.172341 4.940660 47 H 6.782668 7.941593 8.097412 7.135864 5.821782 48 H 7.837338 8.942432 8.944957 7.838045 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612856 6.429514 7.189276 7.200355 33 H 3.166056 3.689831 4.094493 4.083601 3.606112 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094283 36 H 7.308995 8.318833 9.600985 10.029787 9.215799 37 H 8.331433 9.142348 10.508226 11.151015 10.504477 38 H 10.045930 10.630020 12.013176 12.838799 12.368850 39 H 8.148935 8.191546 9.476922 10.606740 10.581661 40 H 5.904831 6.139072 7.477998 8.484403 8.322684 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920625 4.975771 4.040428 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319634 3.649044 4.727761 5.433463 5.217269 47 H 4.007836 4.724257 5.633813 5.956963 5.404926 48 H 2.671946 3.194773 3.927326 4.236443 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434559 5.024654 4.982097 0.000000 35 H 2.827981 7.126646 4.779801 3.483582 0.000000 36 H 7.861028 8.796496 8.574221 5.230108 5.211525 37 H 9.129061 8.394275 9.261559 5.632540 6.806436 38 H 11.022707 9.124447 10.880935 7.017714 8.931501 39 H 9.437534 7.383238 9.494023 5.012692 8.081805 40 H 7.130663 6.480325 7.591248 2.756600 5.632987 41 H 3.363420 5.278901 4.253262 3.182829 4.521332 42 H 3.383811 7.967544 4.847945 6.933366 6.052491 43 H 2.132504 7.986098 4.103014 6.554082 4.562788 44 H 2.800209 5.158835 2.677559 3.644837 2.561067 45 H 4.099032 4.602619 3.783847 2.559401 3.028846 46 H 4.242159 7.415414 6.259523 2.653517 3.060121 47 H 4.428737 8.596352 6.840297 3.881580 2.514094 48 H 3.069372 7.887895 5.750522 3.754537 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814963 10.099481 7.351499 5.456588 42 H 11.091053 12.233268 13.909955 11.582870 9.502743 43 H 9.723368 11.145017 13.113412 11.541150 9.239227 44 H 6.056187 7.087195 9.032642 8.286744 6.107794 45 H 4.864747 5.513134 7.318812 6.656039 4.598800 46 H 5.798907 6.885433 8.468958 6.399623 4.061920 47 H 5.351673 6.963044 8.869689 7.555567 5.164559 48 H 6.691893 8.110852 9.929641 8.105695 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514112 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490854 6.387163 6.050618 4.763283 4.411685 47 H 4.893549 6.870052 5.983100 4.908914 4.829180 48 H 3.558000 5.131488 4.544762 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491424497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 0.000000041 0.000000729 0.000000223 2 9 0.000000408 0.000001078 0.000000642 3 9 -0.000000397 0.000000402 -0.000000084 4 8 -0.000000173 -0.000000028 -0.000000109 5 7 0.000000753 -0.000000129 0.000000309 6 7 0.000000785 -0.000000573 0.000000215 7 7 0.000000989 -0.000000556 0.000000367 8 7 -0.000000174 -0.000000043 -0.000000003 9 7 -0.000000471 -0.000002124 -0.000001143 10 6 0.000000943 -0.000000860 0.000000396 11 6 0.000000945 0.000000007 0.000000540 12 6 0.000000418 0.000000079 0.000000412 13 6 0.000000158 0.000000478 0.000000172 14 6 -0.000000196 0.000000593 0.000000213 15 6 -0.000000584 0.000000852 -0.000000057 16 6 -0.000000377 0.000000554 0.000000047 17 6 -0.000000072 0.000000293 0.000000052 18 6 -0.000000124 -0.000000050 -0.000000218 19 6 -0.000000415 -0.000001782 -0.000000961 20 6 -0.000000240 -0.000000499 -0.000000300 21 6 -0.000000096 -0.000000713 -0.000000347 22 6 -0.000000108 -0.000001095 -0.000000540 23 6 -0.000000412 -0.000001320 -0.000000776 24 6 -0.000000523 -0.000001176 -0.000000793 25 6 -0.000000351 -0.000000779 -0.000000555 26 6 -0.000000000 0.000000534 0.000000223 27 6 -0.000000188 0.000000374 0.000000024 28 6 -0.000000129 0.000000520 0.000000164 29 6 -0.000000061 0.000000979 0.000000308 30 6 0.000000141 0.000001149 0.000000548 31 6 0.000000090 0.000000959 0.000000599 32 1 0.000001021 -0.000001134 0.000000162 33 1 0.000000953 0.000000176 0.000000673 34 1 -0.000000173 -0.000000146 -0.000000175 35 1 -0.000000049 0.000000962 0.000000341 36 1 -0.000000024 0.000000255 0.000000076 37 1 0.000000083 -0.000000483 -0.000000147 38 1 -0.000000035 -0.000001217 -0.000000514 39 1 -0.000000654 -0.000001388 -0.000000951 40 1 -0.000000560 -0.000000645 -0.000000580 41 1 -0.000000305 0.000000086 -0.000000162 42 1 -0.000000066 0.000001109 0.000000389 43 1 0.000000265 0.000001445 0.000000738 44 1 0.000000675 0.000000455 0.000000586 45 1 0.000000530 0.000000055 0.000000340 46 1 -0.000000800 0.000000547 -0.000000279 47 1 -0.000000787 0.000001046 -0.000000067 48 1 -0.000000656 0.000001021 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000624 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 0.000000032 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 19 54 DE= -1.36D-12 DEPred=-3.50D-11 R= 3.90D-02 Trust test= 3.90D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00282 0.00304 0.00450 0.00501 Eigenvalues --- 0.00850 0.01007 0.01259 0.01513 0.01654 Eigenvalues --- 0.01840 0.01959 0.02081 0.02125 0.02127 Eigenvalues --- 0.02176 0.02190 0.02219 0.02230 0.02233 Eigenvalues --- 0.02236 0.02239 0.02264 0.02265 0.02284 Eigenvalues --- 0.02288 0.02301 0.02315 0.02340 0.02471 Eigenvalues --- 0.02526 0.02700 0.02889 0.03377 0.04366 Eigenvalues --- 0.04809 0.04967 0.05165 0.05405 0.05535 Eigenvalues --- 0.05607 0.06009 0.06748 0.07139 0.07264 Eigenvalues --- 0.07483 0.08558 0.08570 0.09545 0.12774 Eigenvalues --- 0.14727 0.15546 0.15804 0.15973 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16019 0.16072 0.16205 0.17370 0.17421 Eigenvalues --- 0.18836 0.19472 0.21367 0.22024 0.22093 Eigenvalues --- 0.22596 0.23063 0.23305 0.23451 0.23697 Eigenvalues --- 0.24129 0.24596 0.24881 0.24963 0.25000 Eigenvalues --- 0.25052 0.25644 0.25799 0.26426 0.26824 Eigenvalues --- 0.28347 0.29174 0.29583 0.30346 0.31032 Eigenvalues --- 0.33011 0.33310 0.34037 0.34487 0.34652 Eigenvalues --- 0.34708 0.34955 0.35010 0.35380 0.35478 Eigenvalues --- 0.35537 0.35569 0.35598 0.35606 0.35688 Eigenvalues --- 0.35927 0.36053 0.36120 0.36326 0.37479 Eigenvalues --- 0.39243 0.40357 0.40736 0.42631 0.42774 Eigenvalues --- 0.43545 0.45046 0.45863 0.46113 0.46923 Eigenvalues --- 0.47014 0.47208 0.47396 0.47652 0.48186 Eigenvalues --- 0.48586 0.49289 0.50082 0.51472 0.52290 Eigenvalues --- 0.52755 0.53622 0.54303 0.55911 0.60047 Eigenvalues --- 0.66212 0.67122 1.30905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.76163821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40720053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00001 0.00001 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00001 0.00001 1.27170 D6 -0.83568 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93454 0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 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0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.173264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926450 6.673799 2 9 0 -1.988853 10.819391 2.821665 3 9 0 2.368160 9.375486 -0.054386 4 8 0 1.084421 8.418278 4.470439 5 7 0 1.125772 11.197764 5.089106 6 7 0 2.143733 10.918703 5.934772 7 7 0 2.701419 12.623961 4.566414 8 7 0 -0.492433 7.381496 6.490006 9 7 0 3.769460 4.254638 11.989868 10 6 0 3.060349 11.797205 5.582701 11 6 0 1.479435 12.213729 4.284223 12 6 0 -0.101783 10.427965 5.116084 13 6 0 -0.055048 9.191347 4.179925 14 6 0 -1.351266 8.339409 4.374019 15 6 0 -1.369223 7.118134 3.444042 16 6 0 -1.478479 7.879642 5.803462 17 6 0 -2.193897 7.228585 8.034230 18 6 0 -0.874594 7.012633 7.765504 19 6 0 2.985448 4.722395 11.278438 20 6 0 0.120967 6.429657 8.682225 21 6 0 -0.114465 6.371236 10.060158 22 6 0 0.818246 5.809924 10.914100 23 6 0 2.013887 5.301696 10.397124 24 6 0 2.264362 5.361642 9.023623 25 6 0 1.322391 5.922133 8.177879 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179244 9.294625 1.966537 28 6 0 1.283838 9.733949 0.658682 29 6 0 0.321197 10.524500 0.058038 30 6 0 -0.790605 10.885534 0.808422 31 6 0 -0.892530 10.445715 2.114774 32 1 0 4.019140 11.848647 6.079466 33 1 0 0.823852 12.619190 3.527242 34 1 0 0.912127 7.972867 5.323130 35 1 0 -2.207679 8.975044 4.140848 36 1 0 -2.744166 7.002775 8.934837 37 1 0 -1.027529 6.782017 10.475309 38 1 0 0.628927 5.770750 11.980353 39 1 0 3.191584 4.967392 8.624407 40 1 0 1.511096 5.963223 7.112417 41 1 0 1.954129 8.677052 2.399304 42 1 0 0.441635 10.846928 -0.968926 43 1 0 -1.578960 11.502556 0.394462 44 1 0 -0.929822 11.080972 4.841718 45 1 0 -0.239758 10.104716 6.147102 46 1 0 -0.487240 6.499171 3.616935 47 1 0 -2.260334 6.514487 3.627477 48 1 0 -1.377466 7.428134 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647682 4.234243 4.799821 0.000000 5 N 5.482217 3.871091 5.596404 2.847807 0.000000 6 N 5.977721 5.174898 6.188853 3.085213 1.352506 7 N 7.665825 5.319706 5.658219 4.506846 2.188586 8 N 2.551354 5.245485 7.415393 2.764061 4.375501 9 N 9.341983 12.661362 13.162476 9.004839 10.139852 10 C 7.255093 5.837284 6.174188 4.069222 2.084599 11 C 6.630284 4.014011 5.260132 3.820493 1.343540 12 C 4.117935 2.996433 5.825984 2.421318 1.449209 13 C 4.045212 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875232 2.438870 3.849320 15 C 3.697738 3.804024 5.594879 2.960445 5.057136 16 C 1.734535 4.218259 7.165791 2.938628 4.278126 17 C 1.718370 6.332990 9.531383 4.986316 5.953851 18 C 2.540022 6.338337 8.789153 4.083017 5.355361 19 C 8.187359 11.551365 12.266426 7.976358 9.148586 20 C 3.984786 7.620188 9.489792 4.756258 6.054336 21 C 4.699644 8.700298 10.839417 6.072287 7.038815 22 C 6.072253 9.922806 11.637146 6.956660 7.940652 23 C 6.758154 10.190901 11.222982 6.760368 7.982946 24 C 6.291547 9.291994 9.926327 5.609525 7.130017 25 C 4.977345 7.977249 8.988296 4.475766 6.116491 26 C 5.273665 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139287 30 C 6.924165 2.343784 3.605895 4.797233 4.700451 31 C 5.610802 1.356928 4.059894 3.683476 3.672298 32 H 8.043541 6.911485 6.816627 4.792596 3.126666 33 H 6.810113 3.412980 5.072924 4.313372 2.133313 34 H 4.118314 4.772390 5.745002 0.977321 3.240428 35 H 2.847627 2.278100 6.220823 3.355078 4.117229 36 H 2.453610 7.246235 10.609984 6.049180 6.882151 37 H 4.423349 8.706480 11.363593 6.572377 7.290179 38 H 6.768852 10.780682 12.682823 7.975944 8.785706 39 H 7.115208 9.734199 9.768867 5.796912 7.455432 40 H 4.919322 7.364955 7.983807 3.631721 5.625184 41 H 6.569766 4.507229 2.584536 2.261185 3.778254 42 H 8.867648 4.502956 2.590950 5.991512 6.106626 43 H 7.360453 2.554612 4.506179 5.763676 5.426616 44 H 4.183667 2.295776 6.144689 3.359310 2.073718 45 H 3.538488 3.824738 6.766939 2.721897 2.044207 46 H 4.193571 4.642369 5.468555 2.623273 5.181301 47 H 3.433502 4.388079 6.569962 3.939847 5.961138 48 H 4.592878 3.471897 4.882125 3.367058 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433065 0.000000 9 N 9.149695 11.238058 7.628201 0.000000 10 C 1.317537 1.358380 5.739681 9.921942 0.000000 11 C 2.200613 1.319532 5.666059 11.312308 2.087780 12 C 2.439962 3.603120 3.364705 10.017254 3.477301 13 C 3.301194 4.419312 2.967042 9.999658 4.296973 14 C 4.615596 5.900733 2.476406 10.045314 5.734074 15 C 5.743598 6.938586 3.180568 10.374815 6.788864 16 C 4.730069 6.442856 1.300684 8.885558 5.999749 17 C 6.069574 8.068454 2.302822 7.749391 7.381692 18 C 5.264908 7.383024 1.381667 6.857042 6.568145 19 C 8.225417 10.371436 6.488109 1.157412 9.082949 20 C 5.638405 7.871977 2.467404 5.383559 6.859853 21 C 6.541997 8.786751 3.729541 4.825830 7.718044 22 C 7.256049 9.501082 4.874457 3.505118 8.324564 23 C 7.174971 9.385384 5.086530 2.591370 8.152630 24 C 6.358968 8.532234 4.254286 3.505622 7.340981 25 C 5.538217 7.736853 2.876151 4.827002 6.653714 26 C 4.022534 4.375436 4.426658 11.337056 4.657479 27 C 4.394856 4.490083 5.188096 11.514245 4.783106 28 C 5.475417 5.062813 6.534027 12.829534 5.626632 29 C 6.165472 5.513497 7.204906 13.912952 6.296399 30 C 5.906852 5.416536 6.681884 13.776346 6.201188 31 C 4.902550 4.865364 5.356507 12.553129 5.429392 32 H 2.098305 2.151006 6.362254 9.626223 1.081065 33 H 3.229542 2.145963 6.159871 12.257991 3.146822 34 H 3.250985 5.040521 1.919403 8.150765 4.394063 35 H 5.092226 6.131471 3.316626 10.936889 6.147817 36 H 6.944525 8.962993 3.345285 7.701480 8.241102 37 H 6.912708 9.107601 4.065507 5.629621 8.111748 38 H 8.083632 10.306707 5.830597 3.487353 9.119206 39 H 6.614395 8.679321 4.894441 3.488307 7.477669 40 H 5.132627 7.229415 2.532395 5.639946 6.227003 41 H 4.190524 4.564307 4.939431 10.715973 4.592722 42 H 7.110791 6.237344 8.277522 14.915195 7.119306 43 H 6.700326 6.081478 7.437697 14.683029 6.966192 44 H 3.266165 3.955062 4.073608 10.944319 4.121105 45 H 2.527585 4.182785 2.756330 9.188861 3.751502 46 H 5.641512 6.970086 3.005505 9.657299 6.672240 47 H 6.642028 7.926303 3.474370 10.554378 7.748528 48 H 6.090406 6.952466 4.187069 11.338851 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563219 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976866 2.526380 1.506942 2.481671 17 C 7.239308 4.809215 4.825223 3.916771 4.664988 18 C 6.686717 4.391032 4.274907 3.672835 4.350956 19 C 10.358919 8.947577 8.922165 8.919690 9.277956 20 C 7.392114 5.362224 5.284753 4.937131 5.489374 21 C 8.368792 6.395395 6.521786 6.142927 6.775342 22 C 9.241275 7.469253 7.585893 7.340146 7.892921 23 C 9.242802 7.657942 7.619937 7.538551 7.942936 24 C 8.368341 6.821666 6.596038 6.599900 6.886213 25 C 7.400636 5.630753 5.344973 5.240326 5.575340 26 C 3.313267 2.515617 1.525463 2.537334 2.997962 27 C 3.739379 3.584012 2.536381 3.621035 3.662625 28 C 4.396831 4.719115 3.806072 4.763638 4.651822 29 C 4.696345 5.076619 4.348426 5.118540 5.091746 30 C 4.358713 4.386320 3.844262 4.417078 4.634069 31 C 3.668597 3.103782 2.557277 3.122683 3.614829 32 H 3.131498 4.464129 5.221926 6.638114 7.639219 33 H 1.080373 2.860539 3.598412 4.874904 5.922678 34 H 4.402962 2.664280 1.930553 2.481554 3.076702 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162173 5.770354 5.884759 4.952557 5.661502 37 H 8.609176 6.547612 6.810466 6.305237 7.047584 38 H 10.073022 8.327171 8.544880 8.268947 8.869985 39 H 8.618472 7.278218 6.937999 7.076283 7.229303 40 H 6.860650 5.149820 4.633908 4.619329 4.804897 41 H 4.035634 3.830583 2.733478 3.865119 3.816592 42 H 5.526369 6.123576 5.431235 6.168405 6.054536 43 H 4.998979 5.062659 4.689747 5.088637 5.344819 44 H 2.720011 1.089653 2.184922 2.812921 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183527 46 H 6.080235 4.222730 2.784162 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433957 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254435 5.761812 10.288137 6.767202 27 C 4.877259 7.243169 6.561536 10.529917 7.377565 28 C 6.126794 8.530545 7.910203 11.865512 8.754876 29 C 6.576017 8.989348 8.553839 12.909687 9.549054 30 C 5.870177 8.219173 7.962877 12.722582 9.092996 31 C 4.531499 6.861737 6.611892 11.479017 7.764490 32 H 6.786235 7.985481 7.083671 8.881514 7.164884 33 H 5.739792 7.647115 7.230564 11.274435 8.085679 34 H 2.440165 4.189440 3.174841 7.094359 3.780338 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820196 2.742026 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.672999 3.401445 39 H 6.184531 5.870666 4.631904 2.673274 3.401507 40 H 3.784651 4.022170 2.686876 4.590108 2.148096 41 H 4.899689 7.145388 6.290316 9.774556 6.919998 42 H 7.639166 10.054614 9.629359 13.927628 10.618843 43 H 6.510981 8.775593 8.659550 13.611221 9.864638 44 H 3.387401 5.160514 5.010285 9.858611 6.122776 45 H 2.569722 3.956266 3.547284 8.105674 4.479178 46 H 2.769324 4.791369 4.198132 8.597391 5.102148 47 H 2.685117 4.464730 4.392230 9.448123 5.588226 48 H 3.436938 5.698740 5.407189 10.257760 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031672 9.070637 9.025599 7.925007 6.718406 27 C 8.702103 9.608972 9.365624 8.151583 7.069297 28 C 10.082205 10.990375 10.724509 9.489507 8.430288 29 C 10.838903 11.846028 11.706390 10.526762 9.387012 30 C 10.316524 11.422563 11.444983 10.360296 9.132853 31 C 8.963029 10.091851 10.173766 9.140348 7.882253 32 H 7.933135 8.371714 8.094799 7.336794 6.841006 33 H 9.088253 10.046482 10.107283 9.217227 8.168692 34 H 5.104758 5.995506 5.839045 4.726594 3.538845 35 H 6.797029 8.065430 8.393814 7.543032 6.170842 36 H 2.929252 4.246311 5.260326 5.271295 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263447 9.056070 8.681113 7.414162 6.432776 42 H 11.915610 12.911993 12.743966 11.543905 10.425612 43 H 11.040873 12.198994 12.304977 11.266960 10.007025 44 H 7.076619 8.228822 8.539789 7.771865 6.543398 45 H 5.409860 6.502991 6.797839 6.086193 4.904933 46 H 6.455266 7.444997 7.325336 6.172323 4.940643 47 H 6.782674 7.941595 8.097404 7.135847 5.821766 48 H 7.837336 8.942427 8.944948 7.838032 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612862 6.429520 7.189280 7.200357 33 H 3.166053 3.689828 4.094489 4.083597 3.606108 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046321 4.094280 36 H 7.308990 8.318830 9.600983 10.029783 9.215793 37 H 8.331416 9.142332 10.508210 11.150998 10.504460 38 H 10.045917 10.630007 12.013163 12.838786 12.368837 39 H 8.148950 8.191562 9.476937 10.606755 10.581675 40 H 5.904850 6.139092 7.478016 8.484420 8.322700 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319637 3.649047 4.727765 5.433469 5.217274 47 H 4.007837 4.724256 5.633812 5.956963 5.404927 48 H 2.671946 3.194770 3.927325 4.236444 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434558 5.024663 4.982099 0.000000 35 H 2.827979 7.126648 4.779800 3.483582 0.000000 36 H 7.861021 8.796473 8.574202 5.230104 5.211526 37 H 9.129044 8.394227 9.261524 5.632525 6.806432 38 H 11.022694 9.124410 10.880910 7.017702 8.931499 39 H 9.437549 7.383308 9.494064 5.012708 8.081809 40 H 7.130680 6.480393 7.591290 2.756626 5.632991 41 H 3.363420 5.278909 4.253260 3.182829 4.521330 42 H 3.383811 7.967547 4.847941 6.933365 6.052488 43 H 2.132504 7.986099 4.103010 6.554082 4.562785 44 H 2.800208 5.158834 2.677561 3.644838 2.561068 45 H 4.099031 4.602617 3.783848 2.559404 3.028849 46 H 4.242164 7.415417 6.259523 2.653509 3.060122 47 H 4.428737 8.596355 6.840296 3.881575 2.514094 48 H 3.069375 7.887896 5.750521 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317031 0.000000 38 H 4.708589 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744380 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814947 10.099468 7.351515 5.456609 42 H 11.091049 12.233252 13.909942 11.582884 9.502760 43 H 9.723360 11.145000 13.113399 11.541164 9.239242 44 H 6.056167 7.087165 9.032622 8.286772 6.107824 45 H 4.864727 5.513101 7.318791 6.656069 4.598836 46 H 5.798915 6.885435 8.468954 6.399600 4.061895 47 H 5.351690 6.963058 8.869696 7.555543 5.164531 48 H 6.691902 8.110854 9.929638 8.105678 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974885 4.514111 0.000000 45 H 4.571363 7.187004 6.069620 1.770110 0.000000 46 H 3.490856 6.387168 6.050624 4.763284 4.411683 47 H 4.893547 6.870052 5.983101 4.908914 4.829181 48 H 3.557995 5.131489 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493017058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3317 1967. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000165 0.000000672 0.000000297 2 9 0.000000248 0.000001176 0.000000696 3 9 -0.000000409 0.000000389 -0.000000059 4 8 -0.000000136 0.000000012 -0.000000141 5 7 0.000000633 -0.000000224 0.000000509 6 7 0.000000642 -0.000000579 0.000000111 7 7 0.000001136 -0.000000439 0.000000572 8 7 -0.000000214 0.000000156 -0.000000125 9 7 -0.000000584 -0.000002052 -0.000001236 10 6 0.000001003 -0.000000768 0.000000162 11 6 0.000000898 -0.000000292 0.000000512 12 6 0.000000649 0.000000349 0.000000387 13 6 0.000000013 0.000000213 0.000000194 14 6 -0.000000198 0.000000671 0.000000068 15 6 -0.000000632 0.000000821 -0.000000059 16 6 0.000000068 0.000000468 0.000000214 17 6 -0.000000072 0.000000216 0.000000068 18 6 -0.000000141 -0.000000058 -0.000000178 19 6 -0.000000072 -0.000001977 -0.000000682 20 6 -0.000000228 -0.000000535 -0.000000343 21 6 -0.000000105 -0.000000669 -0.000000395 22 6 -0.000000394 -0.000001069 -0.000000483 23 6 -0.000000399 -0.000001318 -0.000000823 24 6 -0.000000422 -0.000001103 -0.000000959 25 6 -0.000000558 -0.000000693 -0.000000580 26 6 0.000000020 0.000000578 0.000000253 27 6 -0.000000186 0.000000370 0.000000049 28 6 -0.000000231 0.000000628 0.000000021 29 6 -0.000000056 0.000000931 0.000000433 30 6 0.000000154 0.000001137 0.000000530 31 6 0.000000298 0.000000930 0.000000330 32 1 0.000001017 -0.000001184 0.000000162 33 1 0.000000915 0.000000239 0.000000654 34 1 -0.000000169 -0.000000158 -0.000000117 35 1 -0.000000019 0.000000929 0.000000391 36 1 -0.000000062 0.000000227 0.000000065 37 1 0.000000049 -0.000000576 -0.000000163 38 1 -0.000000060 -0.000001312 -0.000000498 39 1 -0.000000591 -0.000001312 -0.000000928 40 1 -0.000000500 -0.000000562 -0.000000571 41 1 -0.000000299 0.000000058 -0.000000140 42 1 -0.000000063 0.000001098 0.000000408 43 1 0.000000288 0.000001440 0.000000752 44 1 0.000000639 0.000000470 0.000000603 45 1 0.000000515 0.000000028 0.000000346 46 1 -0.000000781 0.000000572 -0.000000257 47 1 -0.000000779 0.000001067 -0.000000052 48 1 -0.000000660 0.000001036 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000116 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 19 55 DE= -3.23D-11 DEPred=-6.17D-12 R= 5.23D+00 Trust test= 5.23D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00280 0.00306 0.00453 0.00815 Eigenvalues --- 0.00850 0.01034 0.01299 0.01635 0.01671 Eigenvalues --- 0.01845 0.01952 0.02048 0.02125 0.02133 Eigenvalues --- 0.02178 0.02191 0.02219 0.02229 0.02234 Eigenvalues --- 0.02236 0.02239 0.02261 0.02265 0.02285 Eigenvalues --- 0.02296 0.02304 0.02340 0.02361 0.02476 Eigenvalues --- 0.02529 0.02675 0.02900 0.03348 0.04364 Eigenvalues --- 0.04819 0.05098 0.05172 0.05414 0.05543 Eigenvalues --- 0.05611 0.06010 0.06744 0.07160 0.07529 Eigenvalues --- 0.07836 0.08388 0.08561 0.09592 0.12814 Eigenvalues --- 0.15013 0.15507 0.15818 0.15973 0.15977 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16017 0.16082 0.16226 0.17396 0.17569 Eigenvalues --- 0.18760 0.19435 0.21554 0.21994 0.22030 Eigenvalues --- 0.22888 0.23079 0.23347 0.23459 0.23695 Eigenvalues --- 0.24133 0.24600 0.24909 0.24953 0.25003 Eigenvalues --- 0.25108 0.25714 0.25812 0.26343 0.26531 Eigenvalues --- 0.28421 0.29308 0.29605 0.30464 0.31110 Eigenvalues --- 0.32870 0.33006 0.34068 0.34523 0.34675 Eigenvalues --- 0.34701 0.34899 0.34971 0.35184 0.35486 Eigenvalues --- 0.35531 0.35572 0.35591 0.35608 0.35688 Eigenvalues --- 0.35926 0.35977 0.36097 0.36342 0.37463 Eigenvalues --- 0.39030 0.40323 0.40586 0.42709 0.42807 Eigenvalues --- 0.43526 0.45170 0.45795 0.46113 0.46898 Eigenvalues --- 0.47008 0.47231 0.47410 0.47777 0.48212 Eigenvalues --- 0.48594 0.49422 0.49524 0.51473 0.52262 Eigenvalues --- 0.52753 0.53659 0.54246 0.55911 0.60095 Eigenvalues --- 0.66322 0.67182 1.30788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.81547118D-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= 1.95438421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45793 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 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-0.00000 1.86265 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.602540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978148 7.926363 6.673765 2 9 0 -1.988839 10.819423 2.821694 3 9 0 2.368124 9.375477 -0.054412 4 8 0 1.084411 8.418246 4.470418 5 7 0 1.125805 11.197728 5.089113 6 7 0 2.143771 10.918637 5.934764 7 7 0 2.701470 12.623905 4.566423 8 7 0 -0.492434 7.381506 6.490006 9 7 0 3.769483 4.254750 11.989911 10 6 0 3.060397 11.797129 5.582695 11 6 0 1.479477 12.213697 4.284239 12 6 0 -0.101760 10.427946 5.116090 13 6 0 -0.055049 9.191335 4.179919 14 6 0 -1.351277 8.339416 4.374017 15 6 0 -1.369267 7.118156 3.444020 16 6 0 -1.478486 7.879625 5.803452 17 6 0 -2.193920 7.228506 8.034198 18 6 0 -0.874604 7.012608 7.765492 19 6 0 2.985466 4.722482 11.278472 20 6 0 0.120964 6.429660 8.682224 21 6 0 -0.114500 6.371196 10.060150 22 6 0 0.818218 5.809911 10.914103 23 6 0 2.013898 5.301755 10.397146 24 6 0 2.264404 5.361744 9.023653 25 6 0 1.322425 5.922207 8.177897 26 6 0 0.070069 9.649267 2.730203 27 6 0 1.179226 9.294615 1.966521 28 6 0 1.283814 9.733950 0.658669 29 6 0 0.321180 10.524523 0.058042 30 6 0 -0.790608 10.885567 0.808440 31 6 0 -0.892528 10.445737 2.114789 32 1 0 4.019195 11.848549 6.079450 33 1 0 0.823892 12.619179 3.527271 34 1 0 0.912123 7.972849 5.323116 35 1 0 -2.207682 8.975071 4.140865 36 1 0 -2.744195 7.002665 8.934793 37 1 0 -1.027594 6.781922 10.475287 38 1 0 0.628874 5.770703 11.980350 39 1 0 3.191656 4.967550 8.624451 40 1 0 1.511156 5.963329 7.112441 41 1 0 1.954105 8.677025 2.399274 42 1 0 0.441614 10.846959 -0.968920 43 1 0 -1.578958 11.502606 0.394494 44 1 0 -0.929790 11.080968 4.841731 45 1 0 -0.239737 10.104691 6.147105 46 1 0 -0.487293 6.499176 3.616892 47 1 0 -2.260387 6.514522 3.627456 48 1 0 -1.377518 7.428174 2.397790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918026 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647695 4.234242 4.799823 0.000000 5 N 5.482278 3.871086 5.596410 2.847809 0.000000 6 N 5.977782 5.174892 6.188853 3.085208 1.352506 7 N 7.665889 5.319702 5.658226 4.506846 2.188586 8 N 2.551354 5.245475 7.415398 2.764056 4.375471 9 N 9.341984 12.661335 13.162499 9.004837 10.139773 10 C 7.255156 5.837278 6.174190 4.069218 2.084599 11 C 6.630345 4.014006 5.260141 3.820496 1.343540 12 C 4.117994 2.996426 5.825986 2.421320 1.449209 13 C 4.045235 2.869667 4.882134 1.407276 2.499332 14 C 2.847133 2.994432 5.875231 2.438869 3.849317 15 C 3.697695 3.804016 5.594874 2.960450 5.057135 16 C 1.734536 4.218264 7.165790 2.938628 4.278132 17 C 1.718370 6.333004 9.531387 4.986327 5.953891 18 C 2.540022 6.338336 8.789160 4.083022 5.355359 19 C 8.187359 11.551341 12.266447 7.976357 9.148514 20 C 3.984786 7.620177 9.489804 4.756260 6.054306 21 C 4.699641 8.700294 10.839442 6.072307 7.038819 22 C 6.072251 9.922795 11.637173 6.956676 7.940635 23 C 6.758154 10.190880 11.223001 6.760367 7.982883 24 C 6.291549 9.291965 9.926332 5.609504 7.129917 25 C 4.977347 7.977224 8.988297 4.475742 6.116402 26 C 5.273681 2.369966 3.620787 2.360647 3.012767 27 C 6.427598 3.618424 2.346101 2.654527 3.657222 28 C 7.590327 4.070281 1.346371 4.037359 4.668666 29 C 7.836057 3.613990 2.350091 4.948534 5.139290 30 C 6.924179 2.343784 3.605895 4.797234 4.700451 31 C 5.610821 1.356928 4.059894 3.683476 3.672297 32 H 8.043603 6.911479 6.816626 4.792590 3.126666 33 H 6.810172 3.412977 5.072939 4.313378 2.133313 34 H 4.118327 4.772387 5.745008 0.977321 3.240411 35 H 2.847629 2.278100 6.220826 3.355076 4.117222 36 H 2.453610 7.246254 10.609989 6.049193 6.882202 37 H 4.423344 8.706486 11.363626 6.572410 7.290223 38 H 6.768849 10.780676 12.682858 7.975969 8.785709 39 H 7.115211 9.734163 9.768863 5.796876 7.455298 40 H 4.919328 7.364925 7.983792 3.631668 5.625059 41 H 6.569771 4.507229 2.584535 2.261189 3.778261 42 H 8.867654 4.502956 2.590950 5.991514 6.106629 43 H 7.360469 2.554612 4.506179 5.763677 5.426614 44 H 4.183736 2.295765 6.144685 3.359311 2.073717 45 H 3.538555 3.824730 6.766942 2.721901 2.044207 46 H 4.193530 4.642361 5.468545 2.623279 5.181304 47 H 3.433434 4.388071 6.569957 3.939851 5.961137 48 H 4.592839 3.471884 4.882122 3.367065 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446253 6.433035 0.000000 9 N 9.149598 11.237953 7.628204 0.000000 10 C 1.317537 1.358380 5.739647 9.921830 0.000000 11 C 2.200613 1.319532 5.666031 11.312221 2.087780 12 C 2.439962 3.603120 3.364679 10.017200 3.477301 13 C 3.301190 4.419311 2.967034 9.999644 4.296969 14 C 4.615590 5.900731 2.476412 10.045324 5.734069 15 C 5.743596 6.938585 3.180601 10.374878 6.788862 16 C 4.730072 6.442861 1.300683 8.885560 5.999752 17 C 6.069617 8.068497 2.302822 7.749391 7.381736 18 C 5.264904 7.383021 1.381667 6.857043 6.568141 19 C 8.225326 10.371342 6.488112 1.157412 9.082847 20 C 5.638368 7.871944 2.467405 5.383560 6.859815 21 C 6.542004 8.786757 3.729543 4.825831 7.718052 22 C 7.256031 9.501063 4.874459 3.505118 8.324546 23 C 7.174893 9.385306 5.086532 2.591370 8.152545 24 C 6.358840 8.532110 4.254287 3.505622 7.340843 25 C 5.538102 7.736748 2.876151 4.827002 6.653596 26 C 4.022531 4.375437 4.426655 11.337049 4.657476 27 C 4.394854 4.490087 5.188097 11.514253 4.783105 28 C 5.475416 5.062818 6.534029 12.829545 5.626632 29 C 6.165470 5.513500 7.204907 13.912956 6.296398 30 C 5.906849 5.416536 6.681882 13.776337 6.201185 31 C 4.902546 4.865362 5.356502 12.553115 5.429388 32 H 2.098305 2.151006 6.362218 9.626095 1.081066 33 H 3.229542 2.145963 6.159848 12.257913 3.146821 34 H 3.250960 5.040503 1.919400 8.150762 4.394040 35 H 5.092216 6.131465 3.316623 10.936885 6.147808 36 H 6.944582 8.963050 3.345285 7.701479 8.241161 37 H 6.912765 9.107655 4.065509 5.629621 8.111808 38 H 8.083641 10.306714 5.830600 3.487353 9.119216 39 H 6.614221 8.679150 4.894442 3.488308 7.477477 40 H 5.132466 7.229269 2.532395 5.639946 6.226837 41 H 4.190523 4.564312 4.939435 10.715990 4.592723 42 H 7.110790 6.237348 8.277523 14.915202 7.119306 43 H 6.700322 6.081477 7.437693 14.683016 6.966189 44 H 3.266167 3.955060 4.073587 10.944263 4.121105 45 H 2.527589 4.182786 2.756296 9.188799 3.751505 46 H 5.641513 6.970088 3.005548 9.657383 6.672241 47 H 6.642026 7.926301 3.474408 10.554457 7.748525 48 H 6.090402 6.952463 4.187098 11.338916 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799091 2.544390 1.563217 0.000000 15 C 5.897952 3.918814 2.562575 1.535152 0.000000 16 C 5.462758 2.976874 2.526384 1.506943 2.481670 17 C 7.239348 4.809252 4.825239 3.916771 4.664972 18 C 6.686714 4.391031 4.274910 3.672839 4.350972 19 C 10.358841 8.947526 8.922153 8.919700 9.278016 20 C 7.392084 5.362202 5.284750 4.937136 5.489408 21 C 8.368795 6.395398 6.521797 6.142933 6.775365 22 C 9.241257 7.469241 7.585898 7.340152 7.892955 23 C 9.242736 7.657898 7.619927 7.538559 7.942989 24 C 8.368238 6.821596 6.596013 6.599909 6.886280 25 C 7.400546 5.630689 5.344947 5.240333 5.575401 26 C 3.313270 2.515616 1.525462 2.537333 2.997957 27 C 3.739385 3.584013 2.536382 3.621034 3.662621 28 C 4.396838 4.719115 3.806072 4.763637 4.651816 29 C 4.696350 5.076619 4.348426 5.118539 5.091737 30 C 4.358714 4.386317 3.844261 4.417077 4.634060 31 C 3.668597 3.103779 2.557276 3.122683 3.614820 32 H 3.131498 4.464129 5.221921 6.638108 7.639216 33 H 1.080374 2.860538 3.598416 4.874906 5.922679 34 H 4.402948 2.664268 1.930552 2.481560 3.076726 35 H 4.909623 2.738032 2.163822 1.091717 2.153291 36 H 8.162225 5.770399 5.884778 4.952556 5.661480 37 H 8.609220 6.547645 6.810490 6.305241 7.047589 38 H 10.073024 8.327173 8.544893 8.268953 8.870013 39 H 8.618331 7.278125 6.937962 7.076292 7.229384 40 H 6.860527 5.149730 4.633865 4.619338 4.804974 41 H 4.035643 3.830587 2.733480 3.865119 3.816591 42 H 5.526374 6.123576 5.431235 6.168404 6.054527 43 H 4.998979 5.062656 4.689746 5.088636 5.344809 44 H 2.720007 1.089653 2.184921 2.812919 4.224999 45 H 3.297556 1.089277 2.176729 2.737802 4.183527 46 H 6.080237 4.222732 2.784162 2.169376 1.091283 47 H 6.848251 4.710689 3.511988 2.171191 1.091842 48 H 5.884075 4.244449 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737587 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226148 0.000000 21 C 4.717552 3.027119 2.500924 3.716497 1.399122 22 C 5.973049 4.402186 3.771720 2.451984 2.418995 23 C 6.320141 5.196308 4.265684 1.433958 2.792190 24 C 5.542440 4.933606 3.763201 2.452100 2.418956 25 C 4.161079 3.753898 2.487165 3.717338 1.398343 26 C 3.869692 6.254446 5.761816 10.288131 6.767202 27 C 4.877260 7.243178 6.561543 10.529925 7.377571 28 C 6.126794 8.530551 7.910209 11.865522 8.754883 29 C 6.576018 8.989356 8.553843 12.909691 9.549058 30 C 5.870180 8.219182 7.962879 12.722575 9.092994 31 C 4.531502 6.861749 6.611894 11.479005 7.764486 32 H 6.786238 7.985526 7.083666 8.881399 7.164844 33 H 5.739800 7.647152 7.230563 11.274365 8.085653 34 H 2.440168 4.189452 3.174847 7.094356 3.780340 35 H 2.120360 4.267168 4.332007 9.797894 5.703127 36 H 3.489467 1.079296 2.205161 6.597050 2.932791 37 H 4.820197 2.742019 2.723896 4.581599 2.158321 38 H 6.858760 5.066110 4.644114 2.672999 3.401445 39 H 6.184532 5.870668 4.631904 2.673275 3.401507 40 H 3.784653 4.022175 2.686877 4.590109 2.148096 41 H 4.899690 7.145397 6.290324 9.774572 6.920009 42 H 7.639168 10.054620 9.629364 13.927634 10.618848 43 H 6.510985 8.775602 8.659551 13.611209 9.864634 44 H 3.387413 5.160556 5.010287 9.858559 6.122756 45 H 2.569730 3.956310 3.547282 8.105616 4.479150 46 H 2.769323 4.791356 4.198155 8.597470 5.102196 47 H 2.685114 4.464702 4.392246 9.448196 5.588266 48 H 3.436937 5.698726 5.407203 10.257821 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784331 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070646 9.025594 7.924991 6.718389 27 C 8.702123 9.608991 9.365631 8.151576 7.069288 28 C 10.082224 10.990395 10.724519 9.489504 8.430283 29 C 10.838916 11.846040 11.706394 10.526755 9.387004 30 C 10.316531 11.422567 11.444977 10.360282 9.132839 31 C 8.963034 10.091852 10.173756 9.140328 7.882235 32 H 7.933146 8.371695 8.094704 7.336638 6.840876 33 H 9.088255 10.046464 10.107224 9.217138 8.168616 34 H 5.104776 5.995519 5.839043 4.726574 3.538821 35 H 6.797023 8.065424 8.393810 7.543030 6.170840 36 H 2.929245 4.246306 5.260325 5.271297 4.275241 37 H 1.083871 2.131757 3.383441 3.867996 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388173 2.140564 1.082823 41 H 8.263474 9.056097 8.681128 7.414160 6.432770 42 H 11.915625 12.912007 12.743972 11.543901 10.425607 43 H 11.040875 12.198992 12.304967 11.266943 10.007010 44 H 7.076620 8.228808 8.539745 7.771799 6.543340 45 H 5.409860 6.502974 6.797787 6.086114 4.904859 46 H 6.455303 7.445048 7.325409 6.172410 4.940723 47 H 6.782693 7.941631 8.097470 7.135935 5.821846 48 H 7.837358 8.942462 8.945002 7.838098 6.554943 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389457 1.382167 32 H 5.625824 5.612859 6.429518 7.189278 7.200353 33 H 3.166061 3.689841 4.094502 4.083608 3.606115 34 H 3.200412 3.617339 4.999670 5.880583 5.636091 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.309004 8.318839 9.600990 10.029792 9.215804 37 H 8.331439 9.142362 10.508238 11.151020 10.504475 38 H 10.045932 10.630033 12.013190 12.838805 12.368845 39 H 8.148923 8.191544 9.476925 10.606740 10.581653 40 H 5.904819 6.139067 7.477997 8.484402 8.322679 41 H 2.145778 1.081263 2.143848 3.400155 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740080 3.988212 4.920621 4.975766 4.040420 45 H 3.461014 4.488537 5.708028 6.129240 5.423520 46 H 3.319631 3.649040 4.727755 5.433457 5.217263 47 H 4.007832 4.724253 5.633806 5.956955 5.404918 48 H 2.671940 3.194767 3.927319 4.236434 3.850203 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108868 4.161423 0.000000 34 H 4.434558 5.024639 4.982091 0.000000 35 H 2.827980 7.126639 4.779797 3.483583 0.000000 36 H 7.861035 8.796535 8.574250 5.230117 5.211524 37 H 9.129059 8.394295 9.261560 5.632555 6.806425 38 H 11.022699 9.124424 10.880909 7.017723 8.931492 39 H 9.437520 7.383089 9.493943 5.012674 8.081808 40 H 7.130653 6.480212 7.591186 2.756573 5.632993 41 H 3.363420 5.278907 4.253273 3.182837 4.521332 42 H 3.383811 7.967546 4.847952 6.933370 6.052490 43 H 2.132504 7.986095 4.103013 6.554082 4.562787 44 H 2.800201 5.158835 2.677555 3.644829 2.561060 45 H 4.099028 4.602621 3.783845 2.559392 3.028837 46 H 4.242154 7.415418 6.259527 2.653541 3.060121 47 H 4.428730 8.596352 6.840296 3.881597 2.514093 48 H 3.069363 7.887893 5.750519 3.754552 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708581 2.455945 0.000000 39 H 6.282701 4.951728 4.298251 0.000000 40 H 4.744386 4.292328 4.950965 2.470188 0.000000 41 H 8.221346 8.814984 10.099503 7.351501 5.456583 42 H 11.091056 12.233274 13.909962 11.582873 9.502745 43 H 9.723372 11.145011 13.113402 11.541140 9.239222 44 H 6.056218 7.087194 9.032620 8.286686 6.107747 45 H 4.864779 5.513136 7.318789 6.655968 4.598736 46 H 5.798895 6.885453 8.468998 6.399702 4.061994 47 H 5.351652 6.963050 8.869720 7.555650 5.164637 48 H 6.691881 8.110860 9.929666 8.105759 5.719978 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478995 5.974879 4.514102 0.000000 45 H 4.571369 7.187004 6.069615 1.770111 0.000000 46 H 3.490852 6.387156 6.050611 4.763282 4.411689 47 H 4.893547 6.870044 5.983091 4.908908 4.829179 48 H 3.557998 5.131479 4.544752 4.417716 4.745066 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724522 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4496531551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000044 -0.000027 0.000026 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2984 945. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2057 718. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 5 cycles NFock= 5 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 -0.000000013 0.000000710 0.000000244 2 9 0.000000028 0.000001194 0.000000569 3 9 -0.000000717 0.000000490 0.000000121 4 8 -0.000000365 0.000000319 -0.000000340 5 7 0.000000662 -0.000000894 0.000000335 6 7 0.000000529 -0.000000201 0.000000239 7 7 0.000000838 -0.000000603 0.000000527 8 7 0.000000139 -0.000000420 -0.000000196 9 7 -0.000000386 -0.000002213 -0.000001040 10 6 0.000001251 -0.000000823 0.000000217 11 6 0.000001109 0.000000325 0.000000479 12 6 0.000000712 0.000000795 0.000000518 13 6 0.000000370 -0.000000033 0.000000628 14 6 -0.000000458 0.000000325 -0.000000001 15 6 -0.000000679 0.000000631 -0.000000206 16 6 -0.000000710 0.000001290 0.000000331 17 6 -0.000000086 0.000000417 0.000000124 18 6 -0.000000118 0.000000085 -0.000000388 19 6 -0.000000622 -0.000001591 -0.000001238 20 6 -0.000000326 -0.000000535 -0.000000315 21 6 -0.000000079 -0.000000660 -0.000000119 22 6 -0.000000365 -0.000001001 -0.000000466 23 6 -0.000000170 -0.000001458 -0.000000696 24 6 -0.000000504 -0.000001176 -0.000000924 25 6 -0.000000183 -0.000000918 -0.000000615 26 6 0.000000290 0.000000507 0.000000195 27 6 -0.000000417 0.000000399 0.000000199 28 6 0.000000335 0.000000479 -0.000000282 29 6 -0.000000234 0.000000949 0.000000567 30 6 0.000000054 0.000001190 0.000000508 31 6 0.000000429 0.000000974 0.000000263 32 1 0.000001005 -0.000001213 0.000000174 33 1 0.000000948 0.000000134 0.000000662 34 1 -0.000000117 -0.000000135 -0.000000160 35 1 -0.000000030 0.000000721 0.000000493 36 1 -0.000000065 0.000000173 0.000000021 37 1 0.000000098 -0.000000508 -0.000000132 38 1 -0.000000077 -0.000001223 -0.000000512 39 1 -0.000000613 -0.000001385 -0.000000984 40 1 -0.000000525 -0.000000631 -0.000000576 41 1 -0.000000272 0.000000035 -0.000000031 42 1 -0.000000016 0.000001094 0.000000373 43 1 0.000000264 0.000001448 0.000000751 44 1 0.000000718 0.000000300 0.000000775 45 1 0.000000483 0.000000026 0.000000281 46 1 -0.000000770 0.000000562 -0.000000283 47 1 -0.000000692 0.000001087 -0.000000093 48 1 -0.000000651 0.000000963 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000673 RMS 0.000000131 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 19 56 DE= 1.67D-10 DEPred=-6.60D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00279 0.00302 0.00451 0.00522 Eigenvalues --- 0.00846 0.01021 0.01290 0.01529 0.01656 Eigenvalues --- 0.01841 0.01956 0.02083 0.02126 0.02128 Eigenvalues --- 0.02177 0.02190 0.02219 0.02230 0.02234 Eigenvalues --- 0.02237 0.02240 0.02264 0.02269 0.02287 Eigenvalues --- 0.02293 0.02302 0.02317 0.02345 0.02472 Eigenvalues --- 0.02520 0.02626 0.02897 0.03387 0.04369 Eigenvalues --- 0.04813 0.04967 0.05168 0.05420 0.05539 Eigenvalues --- 0.05611 0.06011 0.06749 0.07147 0.07252 Eigenvalues --- 0.07504 0.08528 0.08553 0.09563 0.12774 Eigenvalues --- 0.15023 0.15508 0.15842 0.15973 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16019 0.16082 0.16247 0.17413 0.17530 Eigenvalues --- 0.18846 0.19496 0.21214 0.22019 0.22110 Eigenvalues --- 0.22690 0.23063 0.23259 0.23449 0.23687 Eigenvalues --- 0.24135 0.24595 0.24906 0.24972 0.25002 Eigenvalues --- 0.25230 0.25576 0.25805 0.26527 0.27094 Eigenvalues --- 0.28471 0.29314 0.29582 0.30358 0.31110 Eigenvalues --- 0.32982 0.33047 0.34022 0.34511 0.34661 Eigenvalues --- 0.34712 0.34958 0.35011 0.35221 0.35483 Eigenvalues --- 0.35534 0.35570 0.35598 0.35609 0.35692 Eigenvalues --- 0.35933 0.35997 0.36097 0.36320 0.37348 Eigenvalues --- 0.39135 0.40524 0.40613 0.42664 0.42776 Eigenvalues --- 0.43514 0.44954 0.45933 0.46111 0.46935 Eigenvalues --- 0.47117 0.47246 0.47455 0.47745 0.48246 Eigenvalues --- 0.48599 0.49258 0.49863 0.51545 0.52304 Eigenvalues --- 0.52765 0.53643 0.54203 0.55922 0.60042 Eigenvalues --- 0.66103 0.67145 1.30748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.83097538D-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: 0.64360 0.35640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65937 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 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0.00000 -0.00027 D98 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13789 -0.00000 -0.00000 0.00000 0.00000 3.13789 D100 0.00429 0.00000 -0.00000 0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 -0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 -0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 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 0.000025 0.000004 NO Predicted change in Energy=-2.846790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978137 7.926411 6.673787 2 9 0 -1.988847 10.819409 2.821674 3 9 0 2.368143 9.375471 -0.054395 4 8 0 1.084414 8.418265 4.470432 5 7 0 1.125792 11.197750 5.089104 6 7 0 2.143758 10.918674 5.934759 7 7 0 2.701449 12.623933 4.566404 8 7 0 -0.492435 7.381509 6.490011 9 7 0 3.769471 4.254687 11.989885 10 6 0 3.060380 11.797168 5.582684 11 6 0 1.479459 12.213715 4.284223 12 6 0 -0.101769 10.427963 5.116087 13 6 0 -0.055050 9.191345 4.179925 14 6 0 -1.351274 8.339418 4.374023 15 6 0 -1.369249 7.118148 3.444039 16 6 0 -1.478483 7.879643 5.803463 17 6 0 -2.193911 7.228546 8.034217 18 6 0 -0.874601 7.012623 7.765502 19 6 0 2.985457 4.722433 11.278451 20 6 0 0.120964 6.429659 8.682227 21 6 0 -0.114496 6.371188 10.060153 22 6 0 0.818219 5.809886 10.914099 23 6 0 2.013892 5.301722 10.397134 24 6 0 2.264394 5.361718 9.023640 25 6 0 1.322418 5.922196 8.177892 26 6 0 0.070071 9.649267 2.730205 27 6 0 1.179235 9.294617 1.966532 28 6 0 1.283827 9.733942 0.658677 29 6 0 0.321191 10.524503 0.058039 30 6 0 -0.790605 10.885546 0.808427 31 6 0 -0.892529 10.445725 2.114779 32 1 0 4.019177 11.848596 6.079439 33 1 0 0.823873 12.619187 3.527251 34 1 0 0.912124 7.972865 5.323128 35 1 0 -2.207683 8.975063 4.140861 36 1 0 -2.744184 7.002716 8.934817 37 1 0 -1.027585 6.781919 10.475297 38 1 0 0.628878 5.770672 11.980346 39 1 0 3.191641 4.967518 8.624432 40 1 0 1.511145 5.963324 7.112436 41 1 0 1.954116 8.677036 2.399295 42 1 0 0.441628 10.846932 -0.968926 43 1 0 -1.578957 11.502575 0.394472 44 1 0 -0.929804 11.080977 4.841725 45 1 0 -0.239744 10.104713 6.147104 46 1 0 -0.487270 6.499178 3.616921 47 1 0 -2.260364 6.514507 3.627480 48 1 0 -1.377500 7.428154 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918019 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647690 4.234244 4.799819 0.000000 5 N 5.482255 3.871092 5.596403 2.847807 0.000000 6 N 5.977760 5.174898 6.188845 3.085208 1.352505 7 N 7.665865 5.319705 5.658214 4.506845 2.188586 8 N 2.551354 5.245484 7.415392 2.764058 4.375488 9 N 9.341984 12.661354 13.162479 9.004838 10.139820 10 C 7.255133 5.837283 6.174178 4.069217 2.084599 11 C 6.630321 4.014011 5.260133 3.820494 1.343540 12 C 4.117971 2.996435 5.825984 2.421319 1.449209 13 C 4.045226 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994435 5.875232 2.438870 3.849319 15 C 3.697713 3.804020 5.594877 2.960447 5.057136 16 C 1.734535 4.218265 7.165790 2.938628 4.278130 17 C 1.718370 6.333005 9.531383 4.986323 5.953881 18 C 2.540023 6.338343 8.789154 4.083021 5.355368 19 C 8.187360 11.551359 12.266428 7.976357 9.148558 20 C 3.984786 7.620189 9.489794 4.756260 6.054330 21 C 4.699642 8.700313 10.839433 6.072306 7.038846 22 C 6.072251 9.922815 11.637161 6.956676 7.940670 23 C 6.758155 10.190896 11.222984 6.760368 7.982923 24 C 6.291549 9.291976 9.926314 5.609505 7.129955 25 C 4.977347 7.977232 8.988281 4.475743 6.116433 26 C 5.273676 2.369966 3.620786 2.360645 3.012765 27 C 6.427595 3.618425 2.346101 2.654523 3.657216 28 C 7.590327 4.070281 1.346371 4.037356 4.668661 29 C 7.836056 3.613990 2.350091 4.948531 5.139287 30 C 6.924177 2.343783 3.605895 4.797233 4.700451 31 C 5.610817 1.356928 4.059894 3.683476 3.672298 32 H 8.043581 6.911484 6.816611 4.792589 3.126666 33 H 6.810148 3.412980 5.072933 4.313376 2.133313 34 H 4.118322 4.772391 5.745002 0.977321 3.240418 35 H 2.847628 2.278103 6.220827 3.355077 4.117227 36 H 2.453609 7.246253 10.609985 6.049188 6.882189 37 H 4.423346 8.706508 11.363621 6.572410 7.290244 38 H 6.768850 10.780700 12.682847 7.975969 8.785745 39 H 7.115211 9.734170 9.768840 5.796877 7.455339 40 H 4.919327 7.364926 7.983775 3.631670 5.625086 41 H 6.569767 4.507230 2.584536 2.261183 3.778253 42 H 8.867655 4.502956 2.590950 5.991511 6.106626 43 H 7.360467 2.554612 4.506179 5.763676 5.426616 44 H 4.183708 2.295777 6.144688 3.359310 2.073717 45 H 3.538530 3.824740 6.766939 2.721898 2.044207 46 H 4.193548 4.642364 5.468547 2.623274 5.181300 47 H 3.433462 4.388077 6.569961 3.939848 5.961138 48 H 4.592855 3.471890 4.882128 3.367063 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446274 6.433053 0.000000 9 N 9.149657 11.238017 7.628202 0.000000 10 C 1.317537 1.358380 5.739667 9.921898 0.000000 11 C 2.200613 1.319532 5.666047 11.312273 2.087780 12 C 2.439962 3.603119 3.364694 10.017232 3.477301 13 C 3.301191 4.419311 2.967038 9.999652 4.296969 14 C 4.615593 5.900732 2.476409 10.045318 5.734072 15 C 5.743596 6.938584 3.180583 10.374841 6.788861 16 C 4.730072 6.442859 1.300683 8.885558 5.999752 17 C 6.069608 8.068487 2.302822 7.749392 7.381727 18 C 5.264916 7.383032 1.381667 6.857042 6.568153 19 C 8.225382 10.371400 6.488110 1.157412 9.082910 20 C 5.638398 7.871971 2.467405 5.383560 6.859846 21 C 6.542034 8.786788 3.729544 4.825831 7.718084 22 C 7.256072 9.501106 4.874460 3.505118 8.324590 23 C 7.174943 9.385356 5.086531 2.591370 8.152600 24 C 6.358891 8.532159 4.254284 3.505622 7.340898 25 C 5.538144 7.736785 2.876148 4.827002 6.653639 26 C 4.022529 4.375433 4.426656 11.337052 4.657473 27 C 4.394848 4.490079 5.188094 11.514245 4.783097 28 C 5.475410 5.062808 6.534027 12.829534 5.626622 29 C 6.165466 5.513492 7.204906 13.912951 6.296391 30 C 5.906849 5.416532 6.681884 13.776341 6.201182 31 C 4.902547 4.865361 5.356506 12.553124 5.429388 32 H 2.098305 2.151006 6.362239 9.626172 1.081065 33 H 3.229542 2.145963 6.159861 12.257961 3.146822 34 H 3.250970 5.040511 1.919402 8.150763 4.394049 35 H 5.092223 6.131469 3.316624 10.936887 6.147814 36 H 6.944569 8.963037 3.345285 7.701481 8.241148 37 H 6.912787 9.107679 4.065513 5.629621 8.111833 38 H 8.083681 10.306758 5.830601 3.487353 9.119261 39 H 6.614277 8.679203 4.894437 3.488308 7.477538 40 H 5.132506 7.229302 2.532389 5.639946 6.226877 41 H 4.190515 4.564303 4.939429 10.715975 4.592712 42 H 7.110785 6.237339 8.277522 14.915194 7.119297 43 H 6.700323 6.081475 7.437696 14.683024 6.966188 44 H 3.266167 3.955061 4.073599 10.944296 4.121106 45 H 2.527589 4.182786 2.756316 9.188836 3.751505 46 H 5.641509 6.970084 3.005525 9.657335 6.672236 47 H 6.642026 7.926301 3.474385 10.554408 7.748525 48 H 6.090404 6.952464 4.187082 11.338879 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391212 1.551711 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976871 2.526382 1.506942 2.481670 17 C 7.239338 4.809242 4.825234 3.916771 4.664975 18 C 6.686723 4.391038 4.274910 3.672837 4.350960 19 C 10.358889 8.947557 8.922160 8.919694 9.277981 20 C 7.392108 5.362219 5.284753 4.937133 5.489386 21 C 8.368823 6.395418 6.521803 6.142933 6.775347 22 C 9.241294 7.469267 7.585905 7.340151 7.892930 23 C 9.242778 7.657925 7.619933 7.538554 7.942957 24 C 8.368277 6.821622 6.596017 6.599900 6.886243 25 C 7.400577 5.630710 5.344950 5.240325 5.575368 26 C 3.313267 2.515617 1.525463 2.537334 2.997961 27 C 3.739379 3.584011 2.536381 3.621034 3.662624 28 C 4.396831 4.719114 3.806072 4.763638 4.651820 29 C 4.696345 5.076620 4.348426 5.118540 5.091742 30 C 4.358713 4.386320 3.844262 4.417079 4.634066 31 C 3.668597 3.103783 2.557277 3.122684 3.614825 32 H 3.131498 4.464129 5.221921 6.638111 7.639215 33 H 1.080374 2.860538 3.598415 4.874906 5.922680 34 H 4.402954 2.664273 1.930553 2.481558 3.076715 35 H 4.909627 2.738039 2.163824 1.091717 2.153292 36 H 8.162211 5.770387 5.884772 4.952556 5.661484 37 H 8.609243 6.547663 6.810497 6.305245 7.047579 38 H 10.073063 8.327199 8.544901 8.268954 8.869990 39 H 8.618374 7.278152 6.937965 7.076281 7.229342 40 H 6.860553 5.149748 4.633865 4.619326 4.804937 41 H 4.035635 3.830583 2.733478 3.865118 3.816592 42 H 5.526369 6.123577 5.431235 6.168405 6.054532 43 H 4.998979 5.062660 4.689748 5.088638 5.344815 44 H 2.720009 1.089653 2.184922 2.812921 4.225003 45 H 3.297556 1.089277 2.176729 2.737805 4.183528 46 H 6.080234 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171192 1.091842 48 H 5.884078 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452099 2.418957 25 C 4.161076 3.753899 2.487165 3.717338 1.398343 26 C 3.869691 6.254443 5.761815 10.288134 6.767203 27 C 4.877259 7.243173 6.561538 10.529917 7.377566 28 C 6.126794 8.530549 7.910205 11.865512 8.754878 29 C 6.576018 8.989354 8.553842 12.909686 9.549055 30 C 5.870180 8.219182 7.962881 12.722578 9.092997 31 C 4.531502 6.861748 6.611897 11.479013 7.764491 32 H 6.786238 7.985517 7.083679 8.881470 7.164876 33 H 5.739797 7.647142 7.230570 11.274408 8.085674 34 H 2.440167 4.189448 3.174845 7.094356 3.780339 35 H 2.120359 4.267169 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820201 2.742018 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644114 2.673000 3.401445 39 H 6.184529 5.870670 4.631904 2.673275 3.401507 40 H 3.784649 4.022177 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290317 9.774557 6.919999 42 H 7.639168 10.054619 9.629362 13.927627 10.618845 43 H 6.510985 8.775603 8.659554 13.611217 9.864639 44 H 3.387408 5.160543 5.010292 9.858590 6.122772 45 H 2.569728 3.956299 3.547291 8.105651 4.479172 46 H 2.769324 4.791358 4.198140 8.597424 5.102167 47 H 2.685114 4.464707 4.392230 9.448150 5.588237 48 H 3.436938 5.698728 5.407193 10.257786 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031688 9.070650 9.025596 7.924990 6.718387 27 C 8.702119 9.608987 9.365624 8.151567 7.069280 28 C 10.082221 10.990390 10.724509 9.489492 8.430272 29 C 10.838918 11.846041 11.706390 10.526747 9.386996 30 C 10.316539 11.422575 11.444980 10.360280 9.132837 31 C 8.963044 10.091862 10.173763 9.140331 7.882236 32 H 7.933180 8.371743 8.094765 7.336700 6.840924 33 H 9.088281 10.046498 10.107261 9.217172 8.168641 34 H 5.104775 5.995519 5.839044 4.726575 3.538822 35 H 6.797030 8.065431 8.393812 7.543027 6.170837 36 H 2.929244 4.246307 5.260327 5.271301 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263464 9.056086 8.681114 7.414146 6.432758 42 H 11.915626 12.912006 12.743966 11.543891 10.425597 43 H 11.040887 12.199005 12.304974 11.266944 10.007010 44 H 7.076641 8.228834 8.539772 7.771823 6.543358 45 H 5.409885 6.503004 6.797820 6.086145 4.904885 46 H 6.455276 7.445014 7.325367 6.172364 4.940681 47 H 6.782668 7.941598 8.097427 7.135888 5.821805 48 H 7.837342 8.942439 8.944970 7.838062 6.554911 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625820 5.612850 6.429507 7.189269 7.200349 33 H 3.166058 3.689836 4.094497 4.083604 3.606113 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762728 4.037454 4.989203 5.046326 4.094285 36 H 7.309000 8.318835 9.600987 10.029790 9.215804 37 H 8.331445 9.142362 10.508239 11.151026 10.504488 38 H 10.045938 10.630030 12.013186 12.838808 12.368857 39 H 8.148920 8.191532 9.476909 10.606727 10.581647 40 H 5.904813 6.139055 7.477983 8.484389 8.322670 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975772 4.040428 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319632 3.649041 4.727757 5.433460 5.217266 47 H 4.007836 4.724256 5.633812 5.956962 5.404926 48 H 2.671946 3.194773 3.927326 4.236441 3.850211 31 32 33 34 35 31 C 0.000000 32 H 6.466176 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434559 5.024647 4.982095 0.000000 35 H 2.827983 7.126645 4.779800 3.483583 0.000000 36 H 7.861034 8.796521 8.574237 5.230112 5.211525 37 H 9.129073 8.394318 9.261584 5.632554 6.806437 38 H 11.022713 9.124472 10.880946 7.017723 8.931501 39 H 9.437520 7.383160 9.493978 5.012675 8.081802 40 H 7.130648 6.480257 7.591206 2.756575 5.632984 41 H 3.363420 5.278895 4.253268 3.182829 4.521332 42 H 3.383811 7.967536 4.847948 6.933366 6.052493 43 H 2.132504 7.986093 4.103013 6.554082 4.562790 44 H 2.800209 5.158835 2.677557 3.644833 2.561066 45 H 4.099032 4.602621 3.783846 2.559397 3.028845 46 H 4.242157 7.415412 6.259524 2.653526 3.060121 47 H 4.428736 8.596351 6.840298 3.881586 2.514094 48 H 3.069370 7.887893 5.750522 3.754543 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744390 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814976 10.099492 7.351485 5.456570 42 H 11.091055 12.233280 13.909964 11.582857 9.502731 43 H 9.723373 11.145028 13.113418 11.541136 9.239214 44 H 6.056203 7.087213 9.032648 8.286710 6.107760 45 H 4.864766 5.513157 7.318820 6.655999 4.598759 46 H 5.798899 6.885434 8.468966 6.399651 4.061948 47 H 5.351659 6.963035 8.869689 7.555598 5.164591 48 H 6.691885 8.110852 9.929646 8.105717 5.719941 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974886 4.514112 0.000000 45 H 4.571362 7.187005 6.069620 1.770110 0.000000 46 H 3.490851 6.387159 6.050615 4.763283 4.411686 47 H 4.893547 6.870051 5.983100 4.908913 4.829181 48 H 3.558001 5.131486 4.544760 4.417724 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724520 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492672643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000042 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1103 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000093 0.000000647 0.000000187 2 9 0.000000514 0.000001058 0.000000645 3 9 -0.000000422 0.000000405 -0.000000086 4 8 -0.000000173 -0.000000042 -0.000000045 5 7 0.000000836 -0.000000180 0.000000401 6 7 0.000000729 -0.000000587 0.000000098 7 7 0.000001009 -0.000000519 0.000000438 8 7 -0.000000084 0.000000075 0.000000095 9 7 -0.000000489 -0.000002062 -0.000001166 10 6 0.000000919 -0.000000875 0.000000383 11 6 0.000000946 -0.000000001 0.000000535 12 6 0.000000416 0.000000126 0.000000427 13 6 0.000000142 0.000000444 0.000000119 14 6 -0.000000150 0.000000656 0.000000260 15 6 -0.000000587 0.000000899 -0.000000023 16 6 -0.000000519 0.000000511 -0.000000029 17 6 -0.000000116 0.000000250 0.000000072 18 6 -0.000000109 -0.000000089 -0.000000261 19 6 -0.000000353 -0.000001871 -0.000000865 20 6 -0.000000245 -0.000000501 -0.000000247 21 6 -0.000000118 -0.000000689 -0.000000396 22 6 -0.000000157 -0.000001064 -0.000000509 23 6 -0.000000383 -0.000001304 -0.000000841 24 6 -0.000000501 -0.000001171 -0.000000821 25 6 -0.000000389 -0.000000787 -0.000000576 26 6 -0.000000020 0.000000536 0.000000168 27 6 -0.000000188 0.000000360 0.000000012 28 6 -0.000000071 0.000000486 0.000000158 29 6 -0.000000062 0.000000994 0.000000281 30 6 0.000000155 0.000001170 0.000000570 31 6 -0.000000036 0.000000977 0.000000671 32 1 0.000001020 -0.000001133 0.000000151 33 1 0.000000932 0.000000191 0.000000645 34 1 -0.000000194 -0.000000151 -0.000000183 35 1 -0.000000032 0.000000966 0.000000313 36 1 -0.000000019 0.000000244 0.000000070 37 1 0.000000089 -0.000000506 -0.000000151 38 1 -0.000000026 -0.000001227 -0.000000488 39 1 -0.000000639 -0.000001377 -0.000000942 40 1 -0.000000560 -0.000000645 -0.000000577 41 1 -0.000000327 0.000000081 -0.000000180 42 1 -0.000000062 0.000001117 0.000000384 43 1 0.000000277 0.000001465 0.000000742 44 1 0.000000640 0.000000468 0.000000576 45 1 0.000000533 0.000000039 0.000000346 46 1 -0.000000788 0.000000533 -0.000000279 47 1 -0.000000783 0.000001049 -0.000000070 48 1 -0.000000650 0.000001032 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000626 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 0.000000055 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 19 57 DE= -1.28D-10 DEPred=-2.85D-11 R= 4.50D+00 Trust test= 4.50D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00268 0.00304 0.00448 0.00590 Eigenvalues --- 0.00836 0.00997 0.01317 0.01546 0.01644 Eigenvalues --- 0.01844 0.01936 0.02045 0.02126 0.02129 Eigenvalues --- 0.02176 0.02189 0.02218 0.02230 0.02232 Eigenvalues --- 0.02238 0.02240 0.02263 0.02266 0.02283 Eigenvalues --- 0.02296 0.02305 0.02315 0.02355 0.02480 Eigenvalues --- 0.02519 0.02553 0.02900 0.03368 0.04408 Eigenvalues --- 0.04822 0.04933 0.05157 0.05443 0.05540 Eigenvalues --- 0.05614 0.06004 0.06734 0.07136 0.07512 Eigenvalues --- 0.07584 0.08506 0.08587 0.09589 0.12818 Eigenvalues --- 0.15034 0.15547 0.15845 0.15975 0.15986 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16020 0.16086 0.16256 0.17342 0.17527 Eigenvalues --- 0.18777 0.19482 0.21443 0.22021 0.22161 Eigenvalues --- 0.22914 0.23110 0.23275 0.23505 0.23714 Eigenvalues --- 0.24152 0.24607 0.24904 0.24978 0.25004 Eigenvalues --- 0.25270 0.25636 0.25810 0.26494 0.27255 Eigenvalues --- 0.28456 0.29361 0.29575 0.30401 0.31161 Eigenvalues --- 0.33025 0.33160 0.34049 0.34529 0.34673 Eigenvalues --- 0.34712 0.34954 0.35007 0.35243 0.35488 Eigenvalues --- 0.35532 0.35573 0.35607 0.35612 0.35690 Eigenvalues --- 0.35949 0.35983 0.36105 0.36335 0.37396 Eigenvalues --- 0.39052 0.40534 0.40652 0.42732 0.42797 Eigenvalues --- 0.43529 0.44934 0.45994 0.46111 0.46942 Eigenvalues --- 0.47129 0.47263 0.47530 0.47783 0.48254 Eigenvalues --- 0.48599 0.49385 0.49896 0.51499 0.52349 Eigenvalues --- 0.52764 0.53632 0.54244 0.55925 0.60042 Eigenvalues --- 0.66089 0.67162 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.70448568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67272 0.32728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 -0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 -0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 -0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 0.00000 -0.00000 2.64396 R34 2.64249 0.00000 -0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 -0.00000 0.00000 -0.00000 2.64232 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61331 0.00000 -0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 -0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 -0.00000 0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 -0.00000 0.00000 -0.00000 1.89723 A17 1.85724 0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 0.00000 1.91519 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 -0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 0.00000 1.93270 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90808 0.00000 -0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 -0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 -0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 -0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 -0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 -0.00000 0.00000 -0.00000 1.98332 A40 2.14208 0.00000 -0.00000 0.00000 0.00000 2.14208 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 -0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07674 0.00000 -0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -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 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.287925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978143 7.926388 6.673774 2 9 0 -1.988842 10.819419 2.821687 3 9 0 2.368132 9.375475 -0.054404 4 8 0 1.084412 8.418254 4.470424 5 7 0 1.125797 11.197735 5.089112 6 7 0 2.143762 10.918652 5.934766 7 7 0 2.701456 12.623919 4.566422 8 7 0 -0.492437 7.381502 6.490004 9 7 0 3.769481 4.254730 11.989897 10 6 0 3.060385 11.797147 5.582697 11 6 0 1.479465 12.213706 4.284238 12 6 0 -0.101766 10.427950 5.116091 13 6 0 -0.055050 9.191338 4.179922 14 6 0 -1.351276 8.339412 4.374016 15 6 0 -1.369253 7.118147 3.444026 16 6 0 -1.478488 7.879631 5.803454 17 6 0 -2.193916 7.228528 8.034206 18 6 0 -0.874604 7.012614 7.765494 19 6 0 2.985464 4.722466 11.278460 20 6 0 0.120963 6.429659 8.682222 21 6 0 -0.114491 6.371208 10.060151 22 6 0 0.818227 5.809918 10.914100 23 6 0 2.013896 5.301743 10.397137 24 6 0 2.264392 5.361718 9.023642 25 6 0 1.322414 5.922186 8.177889 26 6 0 0.070070 9.649268 2.730204 27 6 0 1.179229 9.294616 1.966527 28 6 0 1.283821 9.733948 0.658674 29 6 0 0.321187 10.524518 0.058043 30 6 0 -0.790604 10.885563 0.808438 31 6 0 -0.892528 10.445734 2.114786 32 1 0 4.019182 11.848572 6.079453 33 1 0 0.823880 12.619182 3.527268 34 1 0 0.912122 7.972851 5.323119 35 1 0 -2.207684 8.975060 4.140856 36 1 0 -2.744189 7.002695 8.934804 37 1 0 -1.027577 6.781948 10.475292 38 1 0 0.628891 5.770720 11.980349 39 1 0 3.191636 4.967510 8.624435 40 1 0 1.511136 5.963298 7.112432 41 1 0 1.954108 8.677027 2.399283 42 1 0 0.441624 10.846953 -0.968919 43 1 0 -1.578953 11.502600 0.394488 44 1 0 -0.929799 11.080968 4.841733 45 1 0 -0.239741 10.104695 6.147107 46 1 0 -0.487276 6.499173 3.616907 47 1 0 -2.260371 6.514508 3.627461 48 1 0 -1.377500 7.428158 2.397795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918020 0.000000 3 F 8.714981 5.416650 0.000000 4 O 4.647692 4.234243 4.799820 0.000000 5 N 5.482261 3.871086 5.596408 2.847807 0.000000 6 N 5.977766 5.174893 6.188852 3.085209 1.352505 7 N 7.665871 5.319700 5.658227 4.506847 2.188586 8 N 2.551354 5.245479 7.415393 2.764057 4.375479 9 N 9.341984 12.661338 13.162484 9.004832 10.139784 10 C 7.255139 5.837278 6.174189 4.069219 2.084599 11 C 6.630328 4.014005 5.260142 3.820496 1.343540 12 C 4.117977 2.996430 5.825986 2.421319 1.449209 13 C 4.045228 2.869669 4.882134 1.407275 2.499331 14 C 2.847134 2.994436 5.875230 2.438870 3.849319 15 C 3.697710 3.804026 5.594872 2.960446 5.057136 16 C 1.734535 4.218264 7.165789 2.938628 4.278130 17 C 1.718370 6.333001 9.531383 4.986324 5.953879 18 C 2.540023 6.338337 8.789155 4.083020 5.355358 19 C 8.187360 11.551344 12.266433 7.976352 9.148524 20 C 3.984786 7.620180 9.489796 4.756258 6.054311 21 C 4.699642 8.700295 10.839430 6.072299 7.038814 22 C 6.072252 9.922796 11.637159 6.956668 7.940634 23 C 6.758155 10.190883 11.222989 6.760363 7.982893 24 C 6.291549 9.291971 9.926324 5.609506 7.129938 25 C 4.977347 7.977230 8.988291 4.475746 6.116422 26 C 5.273676 2.369966 3.620786 2.360646 3.012766 27 C 6.427595 3.618424 2.346101 2.654525 3.657220 28 C 7.590325 4.070281 1.346371 4.037357 4.668664 29 C 7.836055 3.613990 2.350091 4.948532 5.139287 30 C 6.924176 2.343784 3.605895 4.797233 4.700449 31 C 5.610817 1.356928 4.059894 3.683476 3.672295 32 H 8.043587 6.911479 6.816624 4.792591 3.126666 33 H 6.810154 3.412974 5.072940 4.313377 2.133313 34 H 4.118324 4.772389 5.745004 0.977321 3.240416 35 H 2.847630 2.278104 6.220822 3.355077 4.117228 36 H 2.453610 7.246250 10.609985 6.049189 6.882187 37 H 4.423346 8.706484 11.363613 6.572399 7.290207 38 H 6.768850 10.780675 12.682842 7.975958 8.785702 39 H 7.115211 9.734171 9.768857 5.796882 7.455328 40 H 4.919327 7.364933 7.983791 3.631681 5.625090 41 H 6.569767 4.507229 2.584536 2.261185 3.778260 42 H 8.867653 4.502956 2.590950 5.991512 6.106626 43 H 7.360467 2.554612 4.506179 5.763676 5.426612 44 H 4.183714 2.295771 6.144690 3.359310 2.073718 45 H 3.538537 3.824735 6.766941 2.721898 2.044207 46 H 4.193543 4.642370 5.468545 2.623274 5.181301 47 H 3.433457 4.388081 6.569954 3.939848 5.961138 48 H 4.592853 3.471898 4.882119 3.367060 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446264 6.433044 0.000000 9 N 9.149614 11.237970 7.628203 0.000000 10 C 1.317537 1.358380 5.739658 9.921849 0.000000 11 C 2.200613 1.319532 5.666039 11.312234 2.087780 12 C 2.439962 3.603120 3.364685 10.017205 3.477301 13 C 3.301192 4.419313 2.967034 9.999642 4.296971 14 C 4.615594 5.900733 2.476409 10.045319 5.734073 15 C 5.743596 6.938586 3.180588 10.374857 6.788862 16 C 4.730072 6.442860 1.300684 8.885559 5.999753 17 C 6.069605 8.068484 2.302822 7.749391 7.381724 18 C 5.264905 7.383022 1.381667 6.857042 6.568143 19 C 8.225342 10.371358 6.488110 1.157412 9.082865 20 C 5.638377 7.871951 2.467405 5.383559 6.859824 21 C 6.541999 8.786752 3.729542 4.825830 7.718047 22 C 7.256031 9.501062 4.874458 3.505118 8.324545 23 C 7.174907 9.385320 5.086531 2.591370 8.152561 24 C 6.358869 8.532139 4.254286 3.505622 7.340875 25 C 5.538130 7.736775 2.876151 4.827002 6.653626 26 C 4.022530 4.375436 4.426654 11.337045 4.657476 27 C 4.394853 4.490088 5.188094 11.514243 4.783105 28 C 5.475414 5.062817 6.534026 12.829534 5.626630 29 C 6.165467 5.513497 7.204905 13.912947 6.296395 30 C 5.906847 5.416532 6.681882 13.776333 6.201182 31 C 4.902545 4.865360 5.356503 12.553114 5.429387 32 H 2.098305 2.151006 6.362230 9.626117 1.081065 33 H 3.229542 2.145963 6.159853 12.257925 3.146822 34 H 3.250968 5.040510 1.919401 8.150758 4.394048 35 H 5.092224 6.131471 3.316624 10.936885 6.147815 36 H 6.944567 8.963034 3.345285 7.701481 8.241145 37 H 6.912748 9.107637 4.065508 5.629621 8.111790 38 H 8.083632 10.306705 5.830599 3.487352 9.119207 39 H 6.614262 8.679191 4.894441 3.488308 7.477523 40 H 5.132508 7.229308 2.532395 5.639946 6.226881 41 H 4.190523 4.564315 4.939430 10.715977 4.592724 42 H 7.110786 6.237344 8.277521 14.915192 7.119301 43 H 6.700320 6.081472 7.437694 14.683014 6.966185 44 H 3.266166 3.955061 4.073590 10.944268 4.121105 45 H 2.527588 4.182785 2.756304 9.188806 3.751504 46 H 5.641509 6.970087 3.005531 9.657353 6.672238 47 H 6.642027 7.926303 3.474394 10.554432 7.748526 48 H 6.090402 6.952465 4.187086 11.338893 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799094 2.544394 1.563218 0.000000 15 C 5.897955 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976871 2.526382 1.506942 2.481671 17 C 7.239336 4.809240 4.825233 3.916771 4.664976 18 C 6.686713 4.391029 4.274907 3.672837 4.350965 19 C 10.358853 8.947532 8.922151 8.919695 9.277995 20 C 7.392090 5.362204 5.284748 4.937134 5.489395 21 C 8.368790 6.395392 6.521791 6.142930 6.775356 22 C 9.241256 7.469238 7.585893 7.340149 7.892942 23 C 9.242748 7.657903 7.619925 7.538555 7.942970 24 C 8.368261 6.821610 6.596015 6.599904 6.886256 25 C 7.400568 5.630702 5.344951 5.240329 5.575379 26 C 3.313270 2.515617 1.525463 2.537333 2.997960 27 C 3.739386 3.584013 2.536381 3.621032 3.662620 28 C 4.396838 4.719116 3.806072 4.763636 4.651817 29 C 4.696348 5.076619 4.348426 5.118539 5.091742 30 C 4.358711 4.386318 3.844262 4.417079 4.634068 31 C 3.668595 3.103780 2.557277 3.122685 3.614828 32 H 3.131498 4.464129 5.221923 6.638112 7.639216 33 H 1.080374 2.860538 3.598416 4.874907 5.922681 34 H 4.402953 2.664271 1.930552 2.481559 3.076716 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162209 5.770385 5.884771 4.952556 5.661486 37 H 8.609204 6.547632 6.810481 6.305239 7.047586 38 H 10.073016 8.327165 8.544885 8.268950 8.870002 39 H 8.618364 7.278144 6.937968 7.076287 7.229356 40 H 6.860559 5.149752 4.633874 4.619334 4.804947 41 H 4.035645 3.830586 2.733478 3.865115 3.816585 42 H 5.526372 6.123576 5.431235 6.168404 6.054532 43 H 4.998975 5.062657 4.689747 5.088638 5.344819 44 H 2.720009 1.089653 2.184922 2.812922 4.225004 45 H 3.297556 1.089277 2.176729 2.737806 4.183528 46 H 6.080237 4.222732 2.784162 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171192 1.091842 48 H 5.884079 4.244453 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717551 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542440 4.933606 3.763201 2.452100 2.418957 25 C 4.161079 3.753898 2.487165 3.717338 1.398343 26 C 3.869691 6.254442 5.761813 10.288127 6.767199 27 C 4.877259 7.243173 6.561538 10.529916 7.377565 28 C 6.126793 8.530548 7.910205 11.865512 8.754878 29 C 6.576017 8.989353 8.553840 12.909683 9.549054 30 C 5.870179 8.219180 7.962878 12.722571 9.092993 31 C 4.531501 6.861746 6.611893 11.479004 7.764486 32 H 6.786239 7.985515 7.083668 8.881420 7.164854 33 H 5.739797 7.647139 7.230561 11.274376 8.085657 34 H 2.440169 4.189448 3.174844 7.094352 3.780337 35 H 2.120359 4.267170 4.332008 9.797894 5.703128 36 H 3.489466 1.079296 2.205161 6.597052 2.932791 37 H 4.820197 2.742021 2.723897 4.581598 2.158321 38 H 6.858759 5.066111 4.644115 2.672999 3.401445 39 H 6.184532 5.870668 4.631904 2.673275 3.401508 40 H 3.784654 4.022174 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290317 9.774560 6.920000 42 H 7.639167 10.054618 9.629360 13.927625 10.618844 43 H 6.510985 8.775601 8.659551 13.611208 9.864634 44 H 3.387407 5.160540 5.010282 9.858564 6.122756 45 H 2.569728 3.956296 3.547280 8.105622 4.479153 46 H 2.769324 4.791358 4.198145 8.597442 5.102177 47 H 2.685116 4.464710 4.392240 9.448173 5.588252 48 H 3.436938 5.698730 5.407197 10.257799 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070639 9.025591 7.924991 6.718391 27 C 8.702113 9.608981 9.365623 8.151572 7.069286 28 C 10.082215 10.990384 10.724510 9.489499 8.430280 29 C 10.838909 11.846032 11.706387 10.526752 9.387003 30 C 10.316527 11.422562 11.444974 10.360282 9.132841 31 C 8.963031 10.091848 10.173754 9.140330 7.882238 32 H 7.933140 8.371694 8.094722 7.336675 6.840909 33 H 9.088250 10.046463 10.107233 9.217157 8.168634 34 H 5.104769 5.995512 5.839040 4.726576 3.538825 35 H 6.797025 8.065426 8.393810 7.543029 6.170840 36 H 2.929248 4.246309 5.260326 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263461 9.056083 8.681116 7.414154 6.432766 42 H 11.915618 12.911998 12.743965 11.543897 10.425605 43 H 11.040873 12.198990 12.304966 11.266944 10.007012 44 H 7.076613 8.228804 8.539748 7.771810 6.543350 45 H 5.409854 6.502971 6.797793 6.086129 4.904874 46 H 6.455288 7.445028 7.325383 6.172379 4.940694 47 H 6.782686 7.941619 8.097448 7.135906 5.821820 48 H 7.837349 8.942448 8.944982 7.838074 6.554921 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612859 6.429516 7.189274 7.200349 33 H 3.166060 3.689841 4.094502 4.083606 3.606110 34 H 3.200411 3.617336 4.999667 5.880581 5.636090 35 H 2.762726 4.037450 4.989199 5.046323 4.094283 36 H 7.308999 8.318834 9.600986 10.029789 9.215801 37 H 8.331430 9.142350 10.508227 11.151012 10.504470 38 H 10.045924 10.630021 12.013177 12.838795 12.368839 39 H 8.148926 8.191543 9.476922 10.606738 10.581655 40 H 5.904825 6.139070 7.477998 8.484404 8.322682 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988216 4.920626 4.975770 4.040425 45 H 3.461014 4.488535 5.708028 6.129240 5.423522 46 H 3.319634 3.649040 4.727758 5.433464 5.217272 47 H 4.007835 4.724251 5.633807 5.956960 5.404926 48 H 2.671944 3.194765 3.927319 4.236440 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466175 0.000000 33 H 3.108864 4.161424 0.000000 34 H 4.434558 5.024646 4.982094 0.000000 35 H 2.827981 7.126646 4.779801 3.483584 0.000000 36 H 7.861032 8.796519 8.574235 5.230113 5.211526 37 H 9.129053 8.394274 9.261546 5.632545 6.806428 38 H 11.022694 9.124414 10.880902 7.017714 8.931494 39 H 9.437524 7.383142 9.493971 5.012679 8.081807 40 H 7.130658 6.480261 7.591213 2.756585 5.632992 41 H 3.363420 5.278908 4.253275 3.182831 4.521329 42 H 3.383811 7.967541 4.847949 6.933367 6.052489 43 H 2.132504 7.986091 4.103008 6.554082 4.562789 44 H 2.800206 5.158835 2.677557 3.644831 2.561068 45 H 4.099030 4.602620 3.783846 2.559394 3.028847 46 H 4.242162 7.415414 6.259527 2.653527 3.060121 47 H 4.428738 8.596352 6.840299 3.881588 2.514093 48 H 3.069374 7.887892 5.750523 3.754542 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814969 10.099487 7.351497 5.456585 42 H 11.091054 12.233265 13.909952 11.582870 9.502746 43 H 9.723370 11.145007 13.113398 11.541143 9.239226 44 H 6.056200 7.087180 9.032612 8.286703 6.107764 45 H 4.864763 5.513122 7.318782 6.655988 4.598759 46 H 5.798899 6.885444 8.468981 6.399667 4.061959 47 H 5.351663 6.963052 8.869711 7.555616 5.164602 48 H 6.691887 8.110857 9.929655 8.105730 5.719951 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974884 4.514108 0.000000 45 H 4.571366 7.187004 6.069617 1.770110 0.000000 46 H 3.490847 6.387163 6.050622 4.763284 4.411686 47 H 4.893541 6.870049 5.983102 4.908914 4.829182 48 H 3.557990 5.131485 4.544766 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724521 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4497891503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000027 -0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000035 0.000000755 0.000000315 2 9 0.000000253 0.000001123 0.000000634 3 9 -0.000000392 0.000000425 -0.000000054 4 8 -0.000000127 -0.000000003 -0.000000149 5 7 0.000000538 -0.000000173 0.000000384 6 7 0.000000808 -0.000000543 0.000000317 7 7 0.000000990 -0.000000518 0.000000508 8 7 -0.000000172 -0.000000048 -0.000000214 9 7 -0.000000437 -0.000002234 -0.000001117 10 6 0.000000969 -0.000000775 0.000000228 11 6 0.000001050 -0.000000167 0.000000400 12 6 0.000000525 0.000000209 0.000000393 13 6 0.000000091 0.000000328 0.000000226 14 6 -0.000000197 0.000000547 0.000000130 15 6 -0.000000639 0.000000827 -0.000000086 16 6 -0.000000216 0.000000586 0.000000145 17 6 -0.000000094 0.000000352 0.000000082 18 6 -0.000000205 -0.000000075 -0.000000098 19 6 -0.000000596 -0.000001594 -0.000001145 20 6 -0.000000233 -0.000000494 -0.000000376 21 6 -0.000000058 -0.000000663 -0.000000257 22 6 -0.000000094 -0.000001201 -0.000000595 23 6 -0.000000309 -0.000001417 -0.000000684 24 6 -0.000000507 -0.000001137 -0.000000686 25 6 -0.000000353 -0.000000793 -0.000000558 26 6 0.000000049 0.000000586 0.000000231 27 6 -0.000000167 0.000000411 0.000000049 28 6 -0.000000202 0.000000589 0.000000087 29 6 -0.000000077 0.000000954 0.000000392 30 6 0.000000133 0.000001100 0.000000505 31 6 0.000000258 0.000000911 0.000000426 32 1 0.000000995 -0.000001156 0.000000178 33 1 0.000000951 0.000000192 0.000000669 34 1 -0.000000163 -0.000000131 -0.000000125 35 1 -0.000000024 0.000000926 0.000000387 36 1 -0.000000045 0.000000236 0.000000089 37 1 0.000000027 -0.000000522 -0.000000150 38 1 -0.000000088 -0.000001279 -0.000000554 39 1 -0.000000654 -0.000001339 -0.000000963 40 1 -0.000000511 -0.000000574 -0.000000610 41 1 -0.000000289 0.000000116 -0.000000123 42 1 -0.000000068 0.000001092 0.000000400 43 1 0.000000252 0.000001411 0.000000734 44 1 0.000000659 0.000000465 0.000000613 45 1 0.000000527 0.000000045 0.000000339 46 1 -0.000000777 0.000000575 -0.000000263 47 1 -0.000000761 0.000001065 -0.000000056 48 1 -0.000000653 0.000001009 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000085 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 19 58 DE= -4.82D-11 DEPred=-1.29D-11 R= 3.74D+00 Trust test= 3.74D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00274 0.00301 0.00451 0.00624 Eigenvalues --- 0.00873 0.01021 0.01309 0.01558 0.01675 Eigenvalues --- 0.01845 0.01969 0.02054 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02218 0.02230 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02267 0.02284 Eigenvalues --- 0.02295 0.02300 0.02334 0.02356 0.02459 Eigenvalues --- 0.02524 0.02892 0.03043 0.03429 0.04354 Eigenvalues --- 0.04824 0.04946 0.05182 0.05417 0.05540 Eigenvalues --- 0.05616 0.05991 0.06756 0.07141 0.07323 Eigenvalues --- 0.07731 0.08488 0.08542 0.09586 0.12751 Eigenvalues --- 0.15128 0.15448 0.15852 0.15973 0.15992 Eigenvalues --- 0.15996 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16019 0.16094 0.16284 0.17483 0.17626 Eigenvalues --- 0.18758 0.19491 0.21126 0.21979 0.22062 Eigenvalues --- 0.22839 0.23055 0.23207 0.23428 0.23678 Eigenvalues --- 0.24131 0.24587 0.24904 0.24962 0.25000 Eigenvalues --- 0.25221 0.25379 0.25811 0.26493 0.26949 Eigenvalues --- 0.28374 0.29379 0.29636 0.30424 0.31267 Eigenvalues --- 0.32963 0.33102 0.34045 0.34527 0.34688 Eigenvalues --- 0.34706 0.34926 0.34962 0.35144 0.35491 Eigenvalues --- 0.35532 0.35567 0.35599 0.35613 0.35687 Eigenvalues --- 0.35938 0.35961 0.36097 0.36340 0.37315 Eigenvalues --- 0.39035 0.40560 0.40770 0.42643 0.42780 Eigenvalues --- 0.43521 0.44886 0.45835 0.46114 0.46923 Eigenvalues --- 0.47094 0.47265 0.47406 0.47869 0.48248 Eigenvalues --- 0.48605 0.49403 0.49821 0.51506 0.52296 Eigenvalues --- 0.52752 0.53632 0.54198 0.55846 0.60035 Eigenvalues --- 0.65832 0.67182 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.72222271D-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= 2.06056097D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 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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 0.000032 0.000004 NO Predicted change in Energy=-3.027909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926439 6.673800 2 9 0 -1.988855 10.819393 2.821662 3 9 0 2.368154 9.375475 -0.054388 4 8 0 1.084418 8.418281 4.470440 5 7 0 1.125781 11.197767 5.089100 6 7 0 2.143741 10.918702 5.934767 7 7 0 2.701440 12.623945 4.566395 8 7 0 -0.492432 7.381511 6.490015 9 7 0 3.769459 4.254637 11.989870 10 6 0 3.060364 11.797193 5.582687 11 6 0 1.479453 12.213721 4.284208 12 6 0 -0.101777 10.427974 5.116082 13 6 0 -0.055049 9.191352 4.179926 14 6 0 -1.351269 8.339420 4.374027 15 6 0 -1.369235 7.118144 3.444050 16 6 0 -1.478478 7.879652 5.803469 17 6 0 -2.193902 7.228572 8.034229 18 6 0 -0.874596 7.012634 7.765509 19 6 0 2.985449 4.722395 11.278440 20 6 0 0.120967 6.429659 8.682230 21 6 0 -0.114488 6.371190 10.060157 22 6 0 0.818223 5.809876 10.914098 23 6 0 2.013888 5.301698 10.397128 24 6 0 2.264385 5.361693 9.023633 25 6 0 1.322413 5.922183 8.177889 26 6 0 0.070072 9.649268 2.730204 27 6 0 1.179241 9.294623 1.966537 28 6 0 1.283833 9.733941 0.658680 29 6 0 0.321192 10.524490 0.058034 30 6 0 -0.790608 10.885528 0.808418 31 6 0 -0.892532 10.445714 2.114772 32 1 0 4.019157 11.848630 6.079450 33 1 0 0.823872 12.619182 3.527226 34 1 0 0.912127 7.972878 5.323136 35 1 0 -2.207681 8.975058 4.140860 36 1 0 -2.744174 7.002751 8.934832 37 1 0 -1.027571 6.781931 10.475304 38 1 0 0.628885 5.770662 11.980346 39 1 0 3.191626 4.967482 8.624421 40 1 0 1.511136 5.963310 7.112432 41 1 0 1.954126 8.677050 2.399305 42 1 0 0.441630 10.846915 -0.968932 43 1 0 -1.578964 11.502549 0.394456 44 1 0 -0.929813 11.080984 4.841713 45 1 0 -0.239755 10.104730 6.147100 46 1 0 -0.487254 6.499180 3.616937 47 1 0 -2.260348 6.514500 3.627491 48 1 0 -1.377485 7.428145 2.397815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647686 4.234244 4.799819 0.000000 5 N 5.482237 3.871098 5.596401 2.847805 0.000000 6 N 5.977738 5.174904 6.188851 3.085211 1.352506 7 N 7.665847 5.319715 5.658203 4.506837 2.188586 8 N 2.551354 5.245486 7.415393 2.764060 4.375498 9 N 9.341984 12.661368 13.162476 9.004843 10.139858 10 C 7.255112 5.837291 6.174179 4.069214 2.084599 11 C 6.630306 4.014019 5.260118 3.820485 1.343540 12 C 4.117955 2.996436 5.825982 2.421318 1.449209 13 C 4.045219 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994432 5.875234 2.438870 3.849319 15 C 3.697724 3.804016 5.594881 2.960447 5.057135 16 C 1.734535 4.218262 7.165791 2.938627 4.278128 17 C 1.718370 6.333001 9.531384 4.986320 5.953872 18 C 2.540023 6.338344 8.789154 4.083020 5.355371 19 C 8.187359 11.551371 12.266426 7.976362 9.148592 20 C 3.984786 7.620194 9.489793 4.756261 6.054344 21 C 4.699643 8.700320 10.839431 6.072305 7.038858 22 C 6.072252 9.922825 11.637158 6.956677 7.940690 23 C 6.758155 10.190907 11.222982 6.760371 7.982952 24 C 6.291548 9.291985 9.926312 5.609511 7.129988 25 C 4.977346 7.977238 8.988280 4.475748 6.116458 26 C 5.273671 2.369966 3.620786 2.360646 3.012766 27 C 6.427594 3.618425 2.346101 2.654524 3.657214 28 C 7.590326 4.070281 1.346371 4.037356 4.668660 29 C 7.836054 3.613990 2.350091 4.948531 5.139289 30 C 6.924172 2.343783 3.605895 4.797233 4.700456 31 C 5.610810 1.356928 4.059894 3.683476 3.672302 32 H 8.043558 6.911492 6.816617 4.792588 3.126666 33 H 6.810137 3.412989 5.072908 4.313364 2.133313 34 H 4.118317 4.772391 5.745002 0.977321 3.240420 35 H 2.847627 2.278100 6.220828 3.355078 4.117227 36 H 2.453610 7.246248 10.609985 6.049185 6.882177 37 H 4.423347 8.706515 11.363619 6.572407 7.290248 38 H 6.768850 10.780711 12.682844 7.975968 8.785763 39 H 7.115209 9.734180 9.768840 5.796886 7.455378 40 H 4.919325 7.364930 7.983775 3.631679 5.625114 41 H 6.569768 4.507230 2.584536 2.261184 3.778249 42 H 8.867653 4.502956 2.590950 5.991511 6.106628 43 H 7.360461 2.554612 4.506179 5.763676 5.426621 44 H 4.183694 2.295779 6.144685 3.359310 2.073718 45 H 3.538509 3.824740 6.766938 2.721899 2.044207 46 H 4.193559 4.642361 5.468551 2.623274 5.181300 47 H 3.433479 4.388072 6.569965 3.939848 5.961137 48 H 4.592865 3.471885 4.882132 3.367063 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433059 0.000000 9 N 9.149700 11.238059 7.628202 0.000000 10 C 1.317537 1.358380 5.739673 9.921943 0.000000 11 C 2.200613 1.319532 5.666054 11.312311 2.087780 12 C 2.439961 3.603120 3.364705 10.017262 3.477301 13 C 3.301194 4.419308 2.967042 9.999662 4.296969 14 C 4.615593 5.900730 2.476408 10.045316 5.734071 15 C 5.743598 6.938580 3.180574 10.374821 6.788860 16 C 4.730068 6.442856 1.300683 8.885558 5.999747 17 C 6.069592 8.068476 2.302822 7.749391 7.381712 18 C 5.264916 7.383033 1.381667 6.857042 6.568152 19 C 8.225420 10.371437 6.488110 1.157412 9.082950 20 C 5.638411 7.871983 2.467404 5.383559 6.859857 21 C 6.542042 8.786798 3.729545 4.825830 7.718091 22 C 7.256090 9.501125 4.874460 3.505118 8.324608 23 C 7.174975 9.385386 5.086530 2.591370 8.152632 24 C 6.358931 8.532192 4.254283 3.505622 7.340937 25 C 5.538175 7.736810 2.876146 4.827002 6.653667 26 C 4.022535 4.375431 4.426659 11.337059 4.657477 27 C 4.394854 4.490071 5.188096 11.514247 4.783098 28 C 5.475417 5.062802 6.534027 12.829535 5.626626 29 C 6.165474 5.513493 7.204907 13.912955 6.296398 30 C 5.906857 5.416538 6.681885 13.776350 6.201191 31 C 4.902554 4.865366 5.356507 12.553134 5.429395 32 H 2.098305 2.151006 6.362244 9.626222 1.081065 33 H 3.229542 2.145963 6.159868 12.257995 3.146822 34 H 3.250976 5.040507 1.919403 8.150768 4.394049 35 H 5.092222 6.131470 3.316625 10.936890 6.147814 36 H 6.944550 8.963023 3.345285 7.701481 8.241129 37 H 6.912784 9.107682 4.065514 5.629621 8.111829 38 H 8.083695 10.306776 5.830602 3.487353 9.119276 39 H 6.614327 8.679244 4.894436 3.488307 7.477588 40 H 5.132543 7.229328 2.532386 5.639946 6.226911 41 H 4.190518 4.564289 4.939430 10.715975 4.592709 42 H 7.110794 6.237340 8.277522 14.915197 7.119305 43 H 6.700332 6.081485 7.437697 14.683034 6.966199 44 H 3.266166 3.955064 4.073611 10.944329 4.121106 45 H 2.527586 4.182786 2.756330 9.188871 3.751504 46 H 5.641511 6.970078 3.005514 9.657308 6.672234 47 H 6.642027 7.926298 3.474375 10.554380 7.748523 48 H 6.090407 6.952461 4.187075 11.338859 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799090 2.544393 1.563218 0.000000 15 C 5.897949 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976870 2.526381 1.506942 2.481670 17 C 7.239331 4.809236 4.825231 3.916771 4.664978 18 C 6.686726 4.391043 4.274912 3.672836 4.350955 19 C 10.358923 8.947584 8.922169 8.919692 9.277961 20 C 7.392121 5.362234 5.284758 4.937132 5.489375 21 C 8.368836 6.395431 6.521807 6.142933 6.775338 22 C 9.241315 7.469285 7.585911 7.340151 7.892918 23 C 9.242807 7.657950 7.619941 7.538553 7.942940 24 C 8.368307 6.821649 6.596026 6.599898 6.886223 25 C 7.400599 5.630732 5.344958 5.240322 5.575350 26 C 3.313262 2.515617 1.525463 2.537334 2.997961 27 C 3.739367 3.584010 2.536381 3.621036 3.662627 28 C 4.396820 4.719113 3.806072 4.763639 4.651822 29 C 4.696341 5.076619 4.348426 5.118540 5.091742 30 C 4.358715 4.386321 3.844262 4.417078 4.634064 31 C 3.668599 3.103783 2.557277 3.122683 3.614823 32 H 3.131498 4.464128 5.221922 6.638110 7.639215 33 H 1.080374 2.860539 3.598408 4.874903 5.922673 34 H 4.402951 2.664277 1.930553 2.481557 3.076711 35 H 4.909628 2.738038 2.163824 1.091717 2.153292 36 H 8.162202 5.770379 5.884768 4.952556 5.661489 37 H 8.609250 6.547671 6.810499 6.305247 7.047575 38 H 10.073083 8.327217 8.544906 8.268954 8.869980 39 H 8.618409 7.278182 6.937976 7.076278 7.229319 40 H 6.860575 5.149770 4.633873 4.619321 4.804915 41 H 4.035618 3.830581 2.733478 3.865121 3.816597 42 H 5.526365 6.123577 5.431235 6.168405 6.054533 43 H 4.998985 5.062661 4.689747 5.088636 5.344812 44 H 2.720013 1.089653 2.184922 2.812922 4.225004 45 H 3.297558 1.089277 2.176729 2.737804 4.183527 46 H 6.080228 4.222731 2.784161 2.169376 1.091283 47 H 6.848249 4.710691 3.511989 2.171191 1.091842 48 H 5.884074 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717554 3.027119 2.500925 3.716497 1.399122 22 C 5.973051 4.402186 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542436 4.933607 3.763201 2.452099 2.418957 25 C 4.161075 3.753899 2.487164 3.717337 1.398343 26 C 3.869691 6.254441 5.761816 10.288140 6.767206 27 C 4.877260 7.243173 6.561539 10.529919 7.377566 28 C 6.126795 8.530548 7.910205 11.865513 8.754878 29 C 6.576018 8.989353 8.553842 12.909690 9.549056 30 C 5.870179 8.219180 7.962881 12.722586 9.093000 31 C 4.531501 6.861745 6.611897 11.479022 7.764495 32 H 6.786232 7.985500 7.083676 8.881513 7.164886 33 H 5.739796 7.647138 7.230575 11.274440 8.085687 34 H 2.440165 4.189444 3.174844 7.094361 3.780340 35 H 2.120359 4.267169 4.332010 9.797898 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820202 2.742018 2.723898 4.581598 2.158321 38 H 6.858762 5.066109 4.644114 2.673000 3.401445 39 H 6.184527 5.870670 4.631904 2.673274 3.401507 40 H 3.784646 4.022177 2.686876 4.590108 2.148096 41 H 4.899689 7.145390 6.290317 9.774557 6.919998 42 H 7.639167 10.054618 9.629361 13.927630 10.618845 43 H 6.510983 8.775600 8.659554 13.611226 9.864642 44 H 3.387409 5.160539 5.010300 9.858620 6.122788 45 H 2.569726 3.956290 3.547298 8.105684 4.479190 46 H 2.769324 4.791361 4.198133 8.597398 5.102152 47 H 2.685115 4.464712 4.392224 9.448124 5.588223 48 H 3.436938 5.698731 5.407188 10.257767 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031691 9.070654 9.025602 7.924995 6.718392 27 C 8.702119 9.608987 9.365625 8.151569 7.069282 28 C 10.082220 10.990390 10.724510 9.489493 8.430273 29 C 10.838920 11.846043 11.706393 10.526749 9.386998 30 C 10.316543 11.422581 11.444986 10.360285 9.132840 31 C 8.963049 10.091869 10.173770 9.140337 7.882240 32 H 7.933184 8.371759 8.094799 7.336743 6.840954 33 H 9.088296 10.046520 10.107288 9.217197 8.168660 34 H 5.104774 5.995520 5.839048 4.726581 3.538828 35 H 6.797034 8.065434 8.393814 7.543027 6.170836 36 H 2.929244 4.246306 5.260327 5.271301 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263462 9.056084 8.681114 7.414147 6.432759 42 H 11.915627 12.912009 12.743968 11.543892 10.425598 43 H 11.040892 12.199012 12.304982 11.266949 10.007013 44 H 7.076657 8.228856 8.539799 7.771850 6.543381 45 H 5.409901 6.503026 6.797849 6.086177 4.904913 46 H 6.455263 7.444996 7.325343 6.172338 4.940658 47 H 6.782657 7.941582 8.097404 7.135861 5.821781 48 H 7.837334 8.942427 8.944953 7.838042 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612854 6.429514 7.189279 7.200360 33 H 3.166047 3.689815 4.094476 4.083591 3.606109 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762729 4.037455 4.989204 5.046326 4.094284 36 H 7.308997 8.318834 9.600986 10.029788 9.215801 37 H 8.331447 9.142361 10.508238 11.151028 10.504492 38 H 10.045943 10.630031 12.013186 12.838811 12.368863 39 H 8.148926 8.191536 9.476910 10.606730 10.581652 40 H 5.904817 6.139058 7.477984 8.484389 8.322671 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920622 4.975769 4.040427 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319633 3.649044 4.727760 5.433461 5.217265 47 H 4.007836 4.724259 5.633814 5.956962 5.404923 48 H 2.671946 3.194775 3.927328 4.236441 3.850209 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024649 4.982090 0.000000 35 H 2.827981 7.126645 4.779802 3.483582 0.000000 36 H 7.861030 8.796499 8.574232 5.230109 5.211525 37 H 9.129077 8.394310 9.261595 5.632551 6.806442 38 H 11.022720 9.124484 10.880969 7.017722 8.931506 39 H 9.437527 7.383216 9.494007 5.012685 8.081801 40 H 7.130650 6.480294 7.591223 2.756585 5.632981 41 H 3.363420 5.278895 4.253244 3.182830 4.521334 42 H 3.383811 7.967548 4.847935 6.933366 6.052492 43 H 2.132504 7.986106 4.103016 6.554082 4.562788 44 H 2.800208 5.158835 2.677563 3.644837 2.561067 45 H 4.099032 4.602618 3.783849 2.559402 3.028844 46 H 4.242155 7.415411 6.259515 2.653520 3.060121 47 H 4.428734 8.596350 6.840294 3.881582 2.514094 48 H 3.069368 7.887894 5.750515 3.754539 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708579 2.455944 0.000000 39 H 6.282705 4.951729 4.298252 0.000000 40 H 4.744390 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814973 10.099490 7.351488 5.456573 42 H 11.091054 12.233281 13.909967 11.582859 9.502730 43 H 9.723369 11.145033 13.113426 11.541142 9.239215 44 H 6.056197 7.087226 9.032671 8.286740 6.107781 45 H 4.864755 5.513166 7.318841 6.656035 4.598787 46 H 5.798904 6.885426 8.468950 6.399621 4.061921 47 H 5.351667 6.963031 8.869675 7.555567 5.164563 48 H 6.691890 8.110849 9.929636 8.105693 5.719920 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974883 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490857 6.387160 6.050613 4.763283 4.411686 47 H 4.893552 6.870051 5.983096 4.908914 4.829180 48 H 3.558005 5.131486 4.544757 4.417724 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490374885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000050 0.000012 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 0.000000037 0.000000694 0.000000195 2 9 0.000000353 0.000001126 0.000000718 3 9 -0.000000475 0.000000417 -0.000000014 4 8 -0.000000185 0.000000055 -0.000000075 5 7 0.000000967 -0.000000422 0.000000375 6 7 0.000000564 -0.000000594 0.000000087 7 7 0.000001051 -0.000000618 0.000000414 8 7 -0.000000090 -0.000000032 0.000000044 9 7 -0.000000424 -0.000002102 -0.000001124 10 6 0.000000989 -0.000000685 0.000000331 11 6 0.000000848 0.000000134 0.000000629 12 6 0.000000455 0.000000346 0.000000430 13 6 0.000000166 0.000000159 0.000000224 14 6 -0.000000163 0.000000780 0.000000190 15 6 -0.000000632 0.000000816 -0.000000050 16 6 -0.000000490 0.000000504 0.000000036 17 6 -0.000000067 0.000000218 0.000000073 18 6 -0.000000135 -0.000000024 -0.000000263 19 6 -0.000000469 -0.000001818 -0.000000938 20 6 -0.000000230 -0.000000508 -0.000000325 21 6 -0.000000131 -0.000000735 -0.000000269 22 6 -0.000000233 -0.000001024 -0.000000467 23 6 -0.000000277 -0.000001353 -0.000000812 24 6 -0.000000478 -0.000001220 -0.000000813 25 6 -0.000000392 -0.000000741 -0.000000630 26 6 -0.000000044 0.000000546 0.000000211 27 6 -0.000000207 0.000000362 0.000000071 28 6 -0.000000020 0.000000562 -0.000000070 29 6 -0.000000085 0.000000951 0.000000395 30 6 0.000000132 0.000001156 0.000000623 31 6 0.000000176 0.000000985 0.000000360 32 1 0.000001022 -0.000001161 0.000000176 33 1 0.000000937 0.000000160 0.000000651 34 1 -0.000000209 -0.000000161 -0.000000235 35 1 -0.000000022 0.000000941 0.000000341 36 1 -0.000000032 0.000000287 0.000000061 37 1 0.000000120 -0.000000489 -0.000000164 38 1 -0.000000024 -0.000001212 -0.000000497 39 1 -0.000000640 -0.000001373 -0.000000952 40 1 -0.000000560 -0.000000650 -0.000000542 41 1 -0.000000306 0.000000050 -0.000000149 42 1 -0.000000060 0.000001104 0.000000396 43 1 0.000000298 0.000001439 0.000000752 44 1 0.000000642 0.000000444 0.000000618 45 1 0.000000509 0.000000038 0.000000333 46 1 -0.000000766 0.000000543 -0.000000261 47 1 -0.000000758 0.000001068 -0.000000073 48 1 -0.000000658 0.000001037 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000627 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 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 19 59 DE= 9.55D-12 DEPred=-3.03D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00297 0.00307 0.00449 0.00707 Eigenvalues --- 0.00853 0.01021 0.01339 0.01576 0.01658 Eigenvalues --- 0.01846 0.01967 0.02029 0.02126 0.02135 Eigenvalues --- 0.02177 0.02191 0.02218 0.02229 0.02234 Eigenvalues --- 0.02238 0.02239 0.02263 0.02265 0.02284 Eigenvalues --- 0.02295 0.02300 0.02330 0.02356 0.02466 Eigenvalues --- 0.02522 0.02881 0.02930 0.03369 0.04374 Eigenvalues --- 0.04817 0.04955 0.05169 0.05435 0.05544 Eigenvalues --- 0.05613 0.05992 0.06736 0.07110 0.07347 Eigenvalues --- 0.07607 0.08449 0.08531 0.09586 0.12777 Eigenvalues --- 0.15108 0.15460 0.15845 0.15975 0.15991 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16021 0.16088 0.16265 0.17399 0.17575 Eigenvalues --- 0.18821 0.19467 0.21185 0.22013 0.22075 Eigenvalues --- 0.22727 0.23065 0.23263 0.23448 0.23682 Eigenvalues --- 0.24135 0.24582 0.24905 0.24942 0.25001 Eigenvalues --- 0.25092 0.25349 0.25806 0.26484 0.26836 Eigenvalues --- 0.28416 0.29311 0.29623 0.30426 0.31279 Eigenvalues --- 0.32934 0.33056 0.34011 0.34532 0.34670 Eigenvalues --- 0.34710 0.34927 0.34950 0.35187 0.35489 Eigenvalues --- 0.35532 0.35572 0.35596 0.35612 0.35677 Eigenvalues --- 0.35947 0.35956 0.36100 0.36313 0.37347 Eigenvalues --- 0.39014 0.40562 0.40771 0.42646 0.42787 Eigenvalues --- 0.43510 0.44835 0.45912 0.46111 0.46888 Eigenvalues --- 0.47096 0.47281 0.47509 0.47906 0.48199 Eigenvalues --- 0.48616 0.49232 0.49867 0.51468 0.52305 Eigenvalues --- 0.52760 0.53481 0.54158 0.55812 0.60090 Eigenvalues --- 0.65460 0.67145 1.30580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.83533753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30579760D-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 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 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0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? 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=-8.095875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978131 7.926429 6.673792 2 9 0 -1.988848 10.819404 2.821673 3 9 0 2.368146 9.375475 -0.054394 4 8 0 1.084417 8.418270 4.470434 5 7 0 1.125784 11.197755 5.089105 6 7 0 2.143746 10.918686 5.934767 7 7 0 2.701438 12.623943 4.566410 8 7 0 -0.492435 7.381503 6.490008 9 7 0 3.769466 4.254667 11.989878 10 6 0 3.060367 11.797183 5.582694 11 6 0 1.479451 12.213719 4.284223 12 6 0 -0.101775 10.427963 5.116086 13 6 0 -0.055049 9.191345 4.179925 14 6 0 -1.351271 8.339414 4.374021 15 6 0 -1.369236 7.118141 3.444040 16 6 0 -1.478482 7.879642 5.803462 17 6 0 -2.193905 7.228564 8.034223 18 6 0 -0.874598 7.012628 7.765502 19 6 0 2.985453 4.722417 11.278445 20 6 0 0.120965 6.429659 8.682226 21 6 0 -0.114484 6.371207 10.060155 22 6 0 0.818229 5.809900 10.914099 23 6 0 2.013890 5.301712 10.397129 24 6 0 2.264382 5.361690 9.023633 25 6 0 1.322408 5.922173 8.177887 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179237 9.294619 1.966533 28 6 0 1.283830 9.733944 0.658678 29 6 0 0.321191 10.524502 0.058038 30 6 0 -0.790605 10.885543 0.808426 31 6 0 -0.892529 10.445722 2.114778 32 1 0 4.019161 11.848617 6.079454 33 1 0 0.823867 12.619185 3.527245 34 1 0 0.912124 7.972863 5.323127 35 1 0 -2.207682 8.975054 4.140854 36 1 0 -2.744176 7.002745 8.934826 37 1 0 -1.027563 6.781957 10.475301 38 1 0 0.628896 5.770701 11.980348 39 1 0 3.191620 4.967471 8.624422 40 1 0 1.511127 5.963287 7.112428 41 1 0 1.954119 8.677040 2.399296 42 1 0 0.441629 10.846931 -0.968926 43 1 0 -1.578958 11.502571 0.394470 44 1 0 -0.929811 11.080975 4.841722 45 1 0 -0.239750 10.104713 6.147103 46 1 0 -0.487256 6.499174 3.616928 47 1 0 -2.260350 6.514498 3.627477 48 1 0 -1.377482 7.428144 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647687 4.234243 4.799820 0.000000 5 N 5.482238 3.871089 5.596405 2.847806 0.000000 6 N 5.977741 5.174896 6.188853 3.085211 1.352505 7 N 7.665847 5.319704 5.658220 4.506845 2.188586 8 N 2.551354 5.245484 7.415392 2.764059 4.375493 9 N 9.341984 12.661356 13.162479 9.004838 10.139832 10 C 7.255114 5.837282 6.174188 4.069220 2.084599 11 C 6.630305 4.014009 5.260134 3.820493 1.343540 12 C 4.117955 2.996432 5.825985 2.421318 1.449209 13 C 4.045219 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875231 2.438870 3.849320 15 C 3.697725 3.804025 5.594875 2.960445 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278128 17 C 1.718370 6.332997 9.531382 4.986319 5.953866 18 C 2.540023 6.338339 8.789153 4.083019 5.355363 19 C 8.187359 11.551360 12.266428 7.976358 9.148568 20 C 3.984787 7.620187 9.489793 4.756259 6.054330 21 C 4.699643 8.700306 10.839427 6.072299 7.038833 22 C 6.072252 9.922811 11.637156 6.956670 7.940662 23 C 6.758155 10.190897 11.222984 6.760368 7.982930 24 C 6.291548 9.291982 9.926319 5.609512 7.129977 25 C 4.977346 7.977237 8.988287 4.475750 6.116453 26 C 5.273671 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654525 3.657218 28 C 7.590324 4.070281 1.346371 4.037357 4.668662 29 C 7.836052 3.613990 2.350091 4.948531 5.139287 30 C 6.924171 2.343784 3.605895 4.797233 4.700451 31 C 5.610810 1.356928 4.059894 3.683476 3.672297 32 H 8.043562 6.911483 6.816625 4.792593 3.126666 33 H 6.810133 3.412977 5.072928 4.313372 2.133313 34 H 4.118318 4.772390 5.745002 0.977321 3.240423 35 H 2.847628 2.278103 6.220823 3.355078 4.117229 36 H 2.453610 7.246244 10.609984 6.049184 6.882170 37 H 4.423347 8.706496 11.363611 6.572397 7.290218 38 H 6.768851 10.780692 12.682839 7.975959 8.785729 39 H 7.115210 9.734180 9.768851 5.796890 7.455373 40 H 4.919325 7.364936 7.983786 3.631688 5.625120 41 H 6.569766 4.507229 2.584536 2.261185 3.778256 42 H 8.867651 4.502956 2.590950 5.991511 6.106627 43 H 7.360460 2.554612 4.506179 5.763676 5.426615 44 H 4.183689 2.295774 6.144689 3.359310 2.073718 45 H 3.538511 3.824737 6.766940 2.721897 2.044207 46 H 4.193558 4.642370 5.468550 2.623273 5.181300 47 H 3.433481 4.388081 6.569958 3.939847 5.961138 48 H 4.592866 3.471897 4.882122 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433057 0.000000 9 N 9.149671 11.238031 7.628202 0.000000 10 C 1.317537 1.358380 5.739672 9.921913 0.000000 11 C 2.200613 1.319532 5.666051 11.312286 2.087780 12 C 2.439961 3.603120 3.364698 10.017240 3.477301 13 C 3.301194 4.419312 2.967039 9.999654 4.296971 14 C 4.615595 5.900733 2.476407 10.045316 5.734074 15 C 5.743597 6.938585 3.180576 10.374829 6.788862 16 C 4.730070 6.442858 1.300684 8.885559 5.999751 17 C 6.069590 8.068470 2.302822 7.749391 7.381709 18 C 5.264910 7.383026 1.381667 6.857042 6.568147 19 C 8.225394 10.371412 6.488110 1.157412 9.082923 20 C 5.638398 7.871971 2.467405 5.383559 6.859846 21 C 6.542018 8.786772 3.729544 4.825830 7.718066 22 C 7.256062 9.501095 4.874459 3.505118 8.324578 23 C 7.174952 9.385365 5.086530 2.591370 8.152609 24 C 6.358919 8.532185 4.254285 3.505622 7.340928 25 C 5.538170 7.736809 2.876149 4.827002 6.653665 26 C 4.022533 4.375435 4.426657 11.337053 4.657478 27 C 4.394855 4.490083 5.188095 11.514245 4.783105 28 C 5.475417 5.062813 6.534026 12.829534 5.626631 29 C 6.165471 5.513496 7.204905 13.912951 6.296397 30 C 5.906851 5.416534 6.681884 13.776343 6.201186 31 C 4.902548 4.865362 5.356506 12.553126 5.429390 32 H 2.098305 2.151006 6.362244 9.626190 1.081065 33 H 3.229542 2.145963 6.159864 12.257971 3.146822 34 H 3.250980 5.040516 1.919402 8.150764 4.394057 35 H 5.092225 6.131472 3.316625 10.936889 6.147817 36 H 6.944547 8.963015 3.345285 7.701481 8.241125 37 H 6.912755 9.107648 4.065511 5.629621 8.111798 38 H 8.083661 10.306738 5.830600 3.487353 9.119238 39 H 6.614321 8.679246 4.894439 3.488307 7.477586 40 H 5.132550 7.229342 2.532391 5.639946 6.226922 41 H 4.190524 4.564308 4.939429 10.715975 4.592722 42 H 7.110790 6.237343 8.277521 14.915195 7.119304 43 H 6.700324 6.081476 7.437696 14.683025 6.966190 44 H 3.266166 3.955062 4.073602 10.944305 4.121105 45 H 2.527586 4.182785 2.756321 9.188845 3.751503 46 H 5.641510 6.970085 3.005515 9.657318 6.672238 47 H 6.642028 7.926302 3.474379 10.554396 7.748526 48 H 6.090404 6.952464 4.187076 11.338866 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481671 17 C 7.239324 4.809229 4.825228 3.916771 4.664981 18 C 6.686719 4.391034 4.274908 3.672836 4.350958 19 C 10.358899 8.947564 8.922162 8.919692 9.277969 20 C 7.392108 5.362220 5.284752 4.937132 5.489380 21 C 8.368810 6.395409 6.521796 6.142931 6.775344 22 C 9.241286 7.469261 7.585901 7.340149 7.892926 23 C 9.242786 7.657931 7.619934 7.538553 7.942947 24 C 8.368300 6.821638 6.596024 6.599900 6.886230 25 C 7.400597 5.630725 5.344958 5.240325 5.575356 26 C 3.313267 2.515617 1.525463 2.537334 2.997961 27 C 3.739380 3.584012 2.536381 3.621034 3.662622 28 C 4.396832 4.719115 3.806072 4.763637 4.651820 29 C 4.696345 5.076619 4.348426 5.118539 5.091743 30 C 4.358712 4.386319 3.844262 4.417079 4.634069 31 C 3.668596 3.103781 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221924 6.638113 7.639217 33 H 1.080374 2.860539 3.598412 4.874905 5.922678 34 H 4.402958 2.664277 1.930553 2.481555 3.076706 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162193 5.770371 5.884765 4.952556 5.661493 37 H 8.609217 6.547643 6.810485 6.305242 7.047580 38 H 10.073047 8.327188 8.544893 8.268952 8.869987 39 H 8.618409 7.278176 6.937977 7.076281 7.229325 40 H 6.860587 5.149773 4.633880 4.619326 4.804919 41 H 4.035636 3.830584 2.733478 3.865117 3.816589 42 H 5.526369 6.123577 5.431235 6.168404 6.054534 43 H 4.998978 5.062659 4.689747 5.088638 5.344819 44 H 2.720011 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737806 4.183528 46 H 6.080234 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869690 6.254439 5.761813 10.288135 6.767202 27 C 4.877259 7.243171 6.561537 10.529917 7.377565 28 C 6.126794 8.530546 7.910204 11.865512 8.754877 29 C 6.576017 8.989351 8.553840 12.909687 9.549054 30 C 5.870178 8.219177 7.962878 12.722579 9.092996 31 C 4.531500 6.861742 6.611894 11.479014 7.764490 32 H 6.786237 7.985499 7.083673 8.881485 7.164876 33 H 5.739794 7.647129 7.230566 11.274418 8.085674 34 H 2.440166 4.189444 3.174843 7.094358 3.780338 35 H 2.120360 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742020 2.723897 4.581598 2.158321 38 H 6.858761 5.066111 4.644115 2.672999 3.401445 39 H 6.184530 5.870669 4.631904 2.673274 3.401507 40 H 3.784650 4.022175 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774557 6.919998 42 H 7.639166 10.054616 9.629360 13.927627 10.618844 43 H 6.510983 8.775598 8.659551 13.611218 9.864638 44 H 3.387405 5.160529 5.010288 9.858598 6.122772 45 H 2.569725 3.956283 3.547286 8.105659 4.479172 46 H 2.769324 4.791362 4.198135 8.597408 5.102157 47 H 2.685116 4.464719 4.392231 9.448139 5.588233 48 H 3.436938 5.698734 5.407190 10.257773 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070645 9.025597 7.924996 6.718394 27 C 8.702113 9.608982 9.365624 8.151573 7.069286 28 C 10.082215 10.990385 10.724509 9.489498 8.430278 29 C 10.838912 11.846036 11.706390 10.526752 9.387002 30 C 10.316533 11.422570 11.444981 10.360286 9.132842 31 C 8.963038 10.091858 10.173763 9.140337 7.882241 32 H 7.933160 8.371729 8.094776 7.336734 6.840953 33 H 9.088270 10.046492 10.107268 9.217190 8.168658 34 H 5.104769 5.995514 5.839044 4.726582 3.538830 35 H 6.797031 8.065432 8.393813 7.543029 6.170839 36 H 2.929246 4.246308 5.260327 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263458 9.056080 8.681114 7.414152 6.432764 42 H 11.915620 12.912001 12.743966 11.543896 10.425603 43 H 11.040881 12.199000 12.304975 11.266949 10.007015 44 H 7.076632 8.228829 8.539778 7.771838 6.543372 45 H 5.409874 6.502998 6.797826 6.086162 4.904902 46 H 6.455270 7.445005 7.325352 6.172345 4.940664 47 H 6.782671 7.941597 8.097418 7.135872 5.821790 48 H 7.837338 8.942433 8.944959 7.838048 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612860 6.429518 7.189277 7.200354 33 H 3.166053 3.689831 4.094492 4.083599 3.606108 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037451 4.989200 5.046322 4.094282 36 H 7.308995 8.318832 9.600984 10.029786 9.215798 37 H 8.331434 9.142351 10.508228 11.151016 10.504477 38 H 10.045930 10.630022 12.013178 12.838800 12.368849 39 H 8.148931 8.191543 9.476919 10.606737 10.581658 40 H 5.904826 6.139069 7.477995 8.484400 8.322680 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920626 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319636 3.649043 4.727761 5.433466 5.217273 47 H 4.007836 4.724254 5.633810 5.956961 5.404927 48 H 2.671945 3.194768 3.927322 4.236441 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434558 5.024657 4.982097 0.000000 35 H 2.827981 7.126648 4.779801 3.483582 0.000000 36 H 7.861027 8.796496 8.574221 5.230108 5.211526 37 H 9.129061 8.394280 9.261561 5.632544 6.806437 38 H 11.022705 9.124446 10.880933 7.017716 8.931502 39 H 9.437530 7.383215 9.494008 5.012687 8.081804 40 H 7.130659 6.480307 7.591234 2.756592 5.632986 41 H 3.363420 5.278907 4.253263 3.182829 4.521330 42 H 3.383811 7.967545 4.847943 6.933365 6.052489 43 H 2.132504 7.986096 4.103009 6.554082 4.562787 44 H 2.800208 5.158835 2.677560 3.644836 2.561069 45 H 4.099031 4.602618 3.783848 2.559401 3.028849 46 H 4.242162 7.415415 6.259523 2.653515 3.060121 47 H 4.428738 8.596353 6.840296 3.881579 2.514094 48 H 3.069374 7.887894 5.750520 3.754533 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814966 10.099484 7.351496 5.456584 42 H 11.091051 12.233269 13.909956 11.582867 9.502741 43 H 9.723366 11.145017 13.113410 11.541146 9.239224 44 H 6.056185 7.087194 9.032638 8.286732 6.107782 45 H 4.864747 5.513135 7.318808 6.656025 4.598786 46 H 5.798906 6.885432 8.468959 6.399628 4.061925 47 H 5.351675 6.963045 8.869692 7.555576 5.164568 48 H 6.691894 8.110852 9.929642 8.105699 5.719924 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974885 4.514110 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490851 6.387165 6.050622 4.763284 4.411684 47 H 4.893544 6.870050 5.983102 4.908914 4.829181 48 H 3.557993 5.131486 4.544766 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493929632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000017 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000034 0.000000716 0.000000320 2 9 0.000000250 0.000001135 0.000000680 3 9 -0.000000333 0.000000392 -0.000000111 4 8 -0.000000123 -0.000000061 -0.000000104 5 7 0.000000539 -0.000000033 0.000000342 6 7 0.000000845 -0.000000640 0.000000332 7 7 0.000001014 -0.000000534 0.000000472 8 7 -0.000000224 0.000000077 -0.000000227 9 7 -0.000000556 -0.000002119 -0.000001212 10 6 0.000000989 -0.000000735 0.000000250 11 6 0.000000945 -0.000000216 0.000000422 12 6 0.000000460 0.000000178 0.000000382 13 6 0.000000034 0.000000364 0.000000172 14 6 -0.000000125 0.000000668 0.000000110 15 6 -0.000000674 0.000000817 -0.000000084 16 6 -0.000000068 0.000000466 0.000000130 17 6 -0.000000098 0.000000280 0.000000057 18 6 -0.000000208 -0.000000098 -0.000000010 19 6 -0.000000225 -0.000001842 -0.000000818 20 6 -0.000000215 -0.000000513 -0.000000382 21 6 -0.000000069 -0.000000680 -0.000000329 22 6 -0.000000248 -0.000001087 -0.000000540 23 6 -0.000000429 -0.000001327 -0.000000769 24 6 -0.000000492 -0.000001139 -0.000000862 25 6 -0.000000463 -0.000000740 -0.000000570 26 6 0.000000059 0.000000559 0.000000212 27 6 -0.000000213 0.000000401 0.000000051 28 6 -0.000000330 0.000000620 0.000000179 29 6 0.000000017 0.000000934 0.000000346 30 6 0.000000131 0.000001135 0.000000514 31 6 0.000000309 0.000000847 0.000000454 32 1 0.000000997 -0.000001161 0.000000178 33 1 0.000000987 0.000000189 0.000000691 34 1 -0.000000151 -0.000000089 -0.000000141 35 1 -0.000000018 0.000000964 0.000000390 36 1 -0.000000046 0.000000245 0.000000073 37 1 0.000000059 -0.000000521 -0.000000146 38 1 -0.000000051 -0.000001260 -0.000000523 39 1 -0.000000620 -0.000001371 -0.000000955 40 1 -0.000000509 -0.000000617 -0.000000589 41 1 -0.000000306 0.000000115 -0.000000149 42 1 -0.000000076 0.000001104 0.000000404 43 1 0.000000243 0.000001436 0.000000734 44 1 0.000000695 0.000000461 0.000000613 45 1 0.000000530 0.000000040 0.000000333 46 1 -0.000000780 0.000000572 -0.000000266 47 1 -0.000000768 0.000001058 -0.000000061 48 1 -0.000000651 0.000001009 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 RMS 0.000000623 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 0.000000053 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 19 60 DE= -1.41D-11 DEPred=-8.10D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00293 0.00303 0.00450 0.00720 Eigenvalues --- 0.00861 0.01021 0.01342 0.01592 0.01674 Eigenvalues --- 0.01844 0.01971 0.02077 0.02126 0.02134 Eigenvalues --- 0.02177 0.02191 0.02218 0.02231 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02266 0.02284 Eigenvalues --- 0.02295 0.02301 0.02333 0.02355 0.02469 Eigenvalues --- 0.02521 0.02891 0.03112 0.03395 0.04358 Eigenvalues --- 0.04824 0.04951 0.05169 0.05416 0.05544 Eigenvalues --- 0.05615 0.05990 0.06751 0.07087 0.07320 Eigenvalues --- 0.07582 0.08487 0.08555 0.09592 0.12750 Eigenvalues --- 0.15134 0.15467 0.15845 0.15975 0.15987 Eigenvalues --- 0.15996 0.16001 0.16001 0.16005 0.16009 Eigenvalues --- 0.16021 0.16089 0.16279 0.17469 0.17539 Eigenvalues --- 0.18767 0.19468 0.21362 0.22002 0.22069 Eigenvalues --- 0.22918 0.23092 0.23242 0.23464 0.23693 Eigenvalues --- 0.24131 0.24585 0.24912 0.24969 0.25001 Eigenvalues --- 0.25163 0.25382 0.25805 0.26489 0.26856 Eigenvalues --- 0.28453 0.29282 0.29656 0.30402 0.31274 Eigenvalues --- 0.32945 0.33061 0.34088 0.34531 0.34675 Eigenvalues --- 0.34706 0.34918 0.34960 0.35166 0.35489 Eigenvalues --- 0.35534 0.35568 0.35598 0.35613 0.35679 Eigenvalues --- 0.35932 0.35958 0.36097 0.36346 0.37333 Eigenvalues --- 0.38861 0.40509 0.40842 0.42706 0.42788 Eigenvalues --- 0.43519 0.44785 0.45877 0.46109 0.46887 Eigenvalues --- 0.47123 0.47326 0.47443 0.47938 0.48186 Eigenvalues --- 0.48611 0.49138 0.49934 0.51451 0.52236 Eigenvalues --- 0.52788 0.53495 0.54169 0.55795 0.60071 Eigenvalues --- 0.65369 0.67190 1.30498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.08884756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18551829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27170 0.00000 0.00000 -0.00000 -0.00000 1.27169 D6 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D7 -2.93454 0.00000 0.00000 -0.00000 -0.00000 -2.93454 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00001 -0.00001 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 0.00001 0.00001 -3.11621 D13 0.03449 0.00000 0.00000 0.00001 0.00001 0.03450 D14 -1.55881 -0.00000 0.00000 -0.00001 -0.00001 -1.55882 D15 2.58203 -0.00000 0.00000 -0.00001 -0.00001 2.58203 D16 0.54245 -0.00000 0.00000 -0.00001 -0.00001 0.54244 D17 1.55322 -0.00000 0.00000 -0.00002 -0.00002 1.55321 D18 -0.58912 -0.00000 0.00000 -0.00002 -0.00002 -0.58913 D19 -2.62870 -0.00000 0.00000 -0.00002 -0.00002 -2.62872 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 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0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.573066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978131 7.926428 6.673795 2 9 0 -1.988855 10.819396 2.821665 3 9 0 2.368150 9.375477 -0.054390 4 8 0 1.084417 8.418280 4.470439 5 7 0 1.125783 11.197761 5.089104 6 7 0 2.143737 10.918698 5.934779 7 7 0 2.701452 12.623929 4.566400 8 7 0 -0.492433 7.381511 6.490013 9 7 0 3.769466 4.254654 11.989873 10 6 0 3.060366 11.797183 5.582701 11 6 0 1.479465 12.213710 4.284208 12 6 0 -0.101778 10.427973 5.116082 13 6 0 -0.055051 9.191352 4.179926 14 6 0 -1.351271 8.339420 4.374026 15 6 0 -1.369240 7.118147 3.444046 16 6 0 -1.478481 7.879649 5.803467 17 6 0 -2.193905 7.228562 8.034225 18 6 0 -0.874597 7.012630 7.765506 19 6 0 2.985453 4.722409 11.278443 20 6 0 0.120967 6.429660 8.682228 21 6 0 -0.114488 6.371193 10.060155 22 6 0 0.818226 5.809884 10.914097 23 6 0 2.013891 5.301707 10.397128 24 6 0 2.264388 5.361699 9.023634 25 6 0 1.322414 5.922185 8.177888 26 6 0 0.070070 9.649268 2.730204 27 6 0 1.179238 9.294623 1.966535 28 6 0 1.283830 9.733943 0.658679 29 6 0 0.321189 10.524494 0.058035 30 6 0 -0.790610 10.885532 0.808420 31 6 0 -0.892534 10.445716 2.114773 32 1 0 4.019156 11.848619 6.079470 33 1 0 0.823892 12.619168 3.527218 34 1 0 0.912125 7.972877 5.323134 35 1 0 -2.207683 8.975061 4.140860 36 1 0 -2.744176 7.002737 8.934826 37 1 0 -1.027571 6.781934 10.475302 38 1 0 0.628888 5.770673 11.980346 39 1 0 3.191629 4.967488 8.624422 40 1 0 1.511137 5.963309 7.112431 41 1 0 1.954123 8.677049 2.399302 42 1 0 0.441627 10.846919 -0.968931 43 1 0 -1.578966 11.502555 0.394459 44 1 0 -0.929811 11.080986 4.841712 45 1 0 -0.239758 10.104728 6.147100 46 1 0 -0.487258 6.499181 3.616930 47 1 0 -2.260352 6.514503 3.627486 48 1 0 -1.377490 7.428150 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918012 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647687 4.234243 4.799820 0.000000 5 N 5.482243 3.871100 5.596403 2.847802 0.000000 6 N 5.977738 5.174907 6.188864 3.085213 1.352506 7 N 7.665853 5.319721 5.658201 4.506829 2.188586 8 N 2.551354 5.245485 7.415392 2.764059 4.375492 9 N 9.341984 12.661364 13.162476 9.004841 10.139843 10 C 7.255114 5.837296 6.174190 4.069212 2.084599 11 C 6.630315 4.014024 5.260110 3.820476 1.343540 12 C 4.117962 2.996435 5.825983 2.421318 1.449209 13 C 4.045222 2.869669 4.882134 1.407275 2.499330 14 C 2.847135 2.994431 5.875234 2.438870 3.849318 15 C 3.697720 3.804014 5.594879 2.960449 5.057135 16 C 1.734535 4.218263 7.165790 2.938627 4.278128 17 C 1.718370 6.333002 9.531384 4.986320 5.953873 18 C 2.540022 6.338344 8.789153 4.083019 5.355368 19 C 8.187359 11.551368 12.266426 7.976360 9.148578 20 C 3.984786 7.620192 9.489792 4.756260 6.054336 21 C 4.699643 8.700316 10.839430 6.072303 7.038848 22 C 6.072252 9.922821 11.637157 6.956674 7.940678 23 C 6.758155 10.190904 11.222982 6.760369 7.982939 24 C 6.291548 9.291983 9.926313 5.609510 7.129977 25 C 4.977346 7.977237 8.988281 4.475747 6.116450 26 C 5.273673 2.369966 3.620786 2.360646 3.012768 27 C 6.427595 3.618424 2.346101 2.654525 3.657216 28 C 7.590326 4.070281 1.346371 4.037357 4.668663 29 C 7.836055 3.613990 2.350091 4.948532 5.139292 30 C 6.924174 2.343784 3.605894 4.797233 4.700459 31 C 5.610813 1.356928 4.059894 3.683476 3.672305 32 H 8.043558 6.911497 6.816633 4.792588 3.126666 33 H 6.810150 3.412995 5.072887 4.313352 2.133313 34 H 4.118317 4.772390 5.745003 0.977321 3.240416 35 H 2.847627 2.278099 6.220828 3.355078 4.117227 36 H 2.453610 7.246250 10.609985 6.049185 6.882180 37 H 4.423347 8.706510 11.363617 6.572404 7.290239 38 H 6.768851 10.780706 12.682843 7.975965 8.785750 39 H 7.115210 9.734179 9.768841 5.796885 7.455367 40 H 4.919325 7.364930 7.983776 3.631679 5.625108 41 H 6.569768 4.507229 2.584536 2.261185 3.778250 42 H 8.867654 4.502956 2.590950 5.991512 6.106631 43 H 7.360463 2.554612 4.506179 5.763677 5.426625 44 H 4.183705 2.295777 6.144682 3.359310 2.073718 45 H 3.538515 3.824736 6.766939 2.721900 2.044206 46 H 4.193555 4.642359 5.468549 2.623276 5.181299 47 H 3.433473 4.388070 6.569963 3.939850 5.961137 48 H 4.592861 3.471883 4.882130 3.367065 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446275 6.433050 0.000000 9 N 9.149679 11.238032 7.628203 0.000000 10 C 1.317537 1.358380 5.739664 9.921916 0.000000 11 C 2.200613 1.319532 5.666048 11.312291 2.087780 12 C 2.439961 3.603120 3.364704 10.017255 3.477301 13 C 3.301196 4.419305 2.967041 9.999660 4.296970 14 C 4.615593 5.900728 2.476408 10.045317 5.734070 15 C 5.743600 6.938577 3.180577 10.374828 6.788860 16 C 4.730065 6.442854 1.300683 8.885559 5.999745 17 C 6.069589 8.068477 2.302822 7.749391 7.381709 18 C 5.264908 7.383026 1.381667 6.857042 6.568143 19 C 8.225401 10.371413 6.488110 1.157412 9.082924 20 C 5.638398 7.871970 2.467404 5.383559 6.859842 21 C 6.542026 8.786784 3.729544 4.825831 7.718073 22 C 7.256071 9.501106 4.874460 3.505118 8.324586 23 C 7.174957 9.385365 5.086531 2.591370 8.152608 24 C 6.358916 8.532171 4.254284 3.505622 7.340916 25 C 5.538163 7.736794 2.876148 4.827002 6.653651 26 C 4.022542 4.375431 4.426658 11.337057 4.657482 27 C 4.394865 4.490069 5.188095 11.514246 4.783106 28 C 5.475428 5.062802 6.534026 12.829534 5.626636 29 C 6.165485 5.513497 7.204906 13.912953 6.296409 30 C 5.906865 5.416544 6.681884 13.776347 6.201200 31 C 4.902560 4.865370 5.356506 12.553131 5.429402 32 H 2.098305 2.151006 6.362234 9.626189 1.081065 33 H 3.229542 2.145963 6.159863 12.257978 3.146822 34 H 3.250974 5.040499 1.919401 8.150766 4.394044 35 H 5.092222 6.131471 3.316625 10.936889 6.147814 36 H 6.944546 8.963025 3.345285 7.701481 8.241126 37 H 6.912767 9.107669 4.065512 5.629621 8.111811 38 H 8.083675 10.306756 5.830601 3.487353 9.119252 39 H 6.614314 8.679223 4.894437 3.488307 7.477568 40 H 5.132535 7.229314 2.532388 5.639946 6.226898 41 H 4.190530 4.564283 4.939430 10.715974 4.592715 42 H 7.110805 6.237345 8.277522 14.915196 7.119317 43 H 6.700339 6.081493 7.437696 14.683031 6.966208 44 H 3.266164 3.955066 4.073612 10.944324 4.121106 45 H 2.527583 4.182787 2.756328 9.188865 3.751502 46 H 5.641514 6.970073 3.005518 9.657317 6.672234 47 H 6.642028 7.926295 3.474378 10.554390 7.748523 48 H 6.090411 6.952458 4.187077 11.338866 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391203 1.551710 0.000000 14 C 4.799089 2.544393 1.563218 0.000000 15 C 5.897945 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976872 2.526382 1.506942 2.481670 17 C 7.239335 4.809240 4.825232 3.916771 4.664977 18 C 6.686723 4.391044 4.274911 3.672836 4.350956 19 C 10.358905 8.947578 8.922167 8.919693 9.277968 20 C 7.392112 5.362231 5.284756 4.937132 5.489379 21 C 8.368826 6.395427 6.521804 6.142933 6.775341 22 C 9.241301 7.469280 7.585908 7.340151 7.892923 23 C 9.242791 7.657945 7.619939 7.538553 7.942946 24 C 8.368292 6.821645 6.596025 6.599899 6.886230 25 C 7.400588 5.630729 5.344957 5.240324 5.575356 26 C 3.313258 2.515617 1.525463 2.537334 2.997959 27 C 3.739360 3.584010 2.536381 3.621035 3.662625 28 C 4.396815 4.719113 3.806072 4.763638 4.651821 29 C 4.696338 5.076619 4.348426 5.118540 5.091740 30 C 4.358716 4.386320 3.844262 4.417077 4.634062 31 C 3.668600 3.103783 2.557277 3.122682 3.614821 32 H 3.131498 4.464128 5.221924 6.638109 7.639216 33 H 1.080373 2.860539 3.598401 4.874901 5.922666 34 H 4.402942 2.664276 1.930553 2.481557 3.076713 35 H 4.909629 2.738037 2.163824 1.091717 2.153292 36 H 8.162208 5.770383 5.884770 4.952556 5.661488 37 H 8.609242 6.547666 6.810496 6.305245 7.047577 38 H 10.073070 8.327210 8.544903 8.268954 8.869984 39 H 8.618392 7.278178 6.937975 7.076280 7.229326 40 H 6.860565 5.149770 4.633874 4.619323 4.804922 41 H 4.035608 3.830582 2.733479 3.865120 3.816596 42 H 5.526363 6.123576 5.431235 6.168405 6.054531 43 H 4.998988 5.062660 4.689747 5.088635 5.344810 44 H 2.720016 1.089653 2.184922 2.812924 4.225004 45 H 3.297559 1.089277 2.176729 2.737803 4.183527 46 H 6.080222 4.222731 2.784161 2.169376 1.091283 47 H 6.848246 4.710691 3.511989 2.171192 1.091842 48 H 5.884069 4.244453 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717554 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452100 2.418957 25 C 4.161076 3.753899 2.487164 3.717338 1.398343 26 C 3.869691 6.254442 5.761816 10.288138 6.767204 27 C 4.877260 7.243173 6.561538 10.529918 7.377566 28 C 6.126794 8.530548 7.910204 11.865512 8.754877 29 C 6.576018 8.989353 8.553841 12.909688 9.549056 30 C 5.870179 8.219180 7.962881 12.722584 9.092999 31 C 4.531501 6.861746 6.611897 11.479019 7.764493 32 H 6.786229 7.985494 7.083665 8.881483 7.164869 33 H 5.739797 7.647146 7.230575 11.274424 8.085681 34 H 2.440165 4.189444 3.174843 7.094359 3.780339 35 H 2.120359 4.267169 4.332009 9.797898 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820201 2.742019 2.723897 4.581599 2.158321 38 H 6.858762 5.066110 4.644114 2.673000 3.401445 39 H 6.184528 5.870669 4.631904 2.673275 3.401507 40 H 3.784648 4.022176 2.686876 4.590108 2.148096 41 H 4.899689 7.145390 6.290317 9.774557 6.919998 42 H 7.639167 10.054618 9.629361 13.927629 10.618845 43 H 6.510983 8.775601 8.659554 13.611223 9.864641 44 H 3.387414 5.160547 5.010303 9.858616 6.122788 45 H 2.569727 3.956294 3.547299 8.105679 4.479188 46 H 2.769324 4.791359 4.198135 8.597408 5.102157 47 H 2.685114 4.464711 4.392227 9.448133 5.588228 48 H 3.436938 5.698730 5.407190 10.257774 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031689 9.070652 9.025600 7.924994 6.718391 27 C 8.702118 9.608986 9.365624 8.151569 7.069282 28 C 10.082219 10.990388 10.724509 9.489493 8.430273 29 C 10.838918 11.846041 11.706391 10.526749 9.386998 30 C 10.316541 11.422578 11.444984 10.360284 9.132840 31 C 8.963046 10.091866 10.173768 9.140336 7.882240 32 H 7.933162 8.371732 8.094771 7.336719 6.840935 33 H 9.088290 10.046510 10.107275 9.217183 8.168650 34 H 5.104772 5.995517 5.839046 4.726580 3.538827 35 H 6.797032 8.065433 8.393813 7.543028 6.170837 36 H 2.929245 4.246307 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263461 9.056083 8.681113 7.414147 6.432759 42 H 11.915625 12.912007 12.743967 11.543892 10.425598 43 H 11.040890 12.199009 12.304979 11.266948 10.007012 44 H 7.076656 8.228853 8.539796 7.771848 6.543380 45 H 5.409897 6.503021 6.797845 6.086175 4.904912 46 H 6.455268 7.445003 7.325351 6.172346 4.940666 47 H 6.782662 7.941589 8.097412 7.135870 5.821788 48 H 7.837337 8.942431 8.944959 7.838049 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625833 5.612865 6.429528 7.189293 7.200372 33 H 3.166036 3.689797 4.094458 4.083578 3.606103 34 H 3.200411 3.617336 4.999666 5.880580 5.636090 35 H 2.762728 4.037455 4.989203 5.046326 4.094283 36 H 7.308998 8.318834 9.600986 10.029789 9.215802 37 H 8.331444 9.142358 10.508235 11.151025 10.504488 38 H 10.045939 10.630028 12.013184 12.838808 12.368860 39 H 8.148926 8.191536 9.476911 10.606731 10.581652 40 H 5.904819 6.139059 7.477985 8.484391 8.322673 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988210 4.920619 4.975766 4.040424 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319631 3.649042 4.727757 5.433459 5.217263 47 H 4.007835 4.724257 5.633812 5.956960 5.404921 48 H 2.671944 3.194774 3.927326 4.236439 3.850206 31 32 33 34 35 31 C 0.000000 32 H 6.466193 0.000000 33 H 3.108860 4.161423 0.000000 34 H 4.434559 5.024645 4.982080 0.000000 35 H 2.827981 7.126644 4.779803 3.483582 0.000000 36 H 7.861032 8.796493 8.574242 5.230108 5.211525 37 H 9.129073 8.394289 9.261591 5.632548 6.806439 38 H 11.022716 9.124455 10.880959 7.017720 8.931504 39 H 9.437526 7.383193 9.493991 5.012684 8.081803 40 H 7.130652 6.480280 7.591213 2.756585 5.632983 41 H 3.363420 5.278906 4.253224 3.182831 4.521334 42 H 3.383811 7.967563 4.847922 6.933366 6.052492 43 H 2.132504 7.986117 4.103015 6.554082 4.562788 44 H 2.800206 5.158835 2.677568 3.644837 2.561068 45 H 4.099030 4.602616 3.783852 2.559403 3.028840 46 H 4.242153 7.415413 6.259505 2.653523 3.060121 47 H 4.428732 8.596350 6.840289 3.881584 2.514094 48 H 3.069365 7.887898 5.750506 3.754541 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744389 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814972 10.099488 7.351488 5.456575 42 H 11.091054 12.233278 13.909964 11.582860 9.502732 43 H 9.723371 11.145029 13.113422 11.541142 9.239216 44 H 6.056206 7.087224 9.032666 8.286738 6.107783 45 H 4.864759 5.513161 7.318834 6.656033 4.598788 46 H 5.798902 6.885430 8.468956 6.399630 4.061929 47 H 5.351665 6.963034 8.869682 7.555576 5.164571 48 H 6.691889 8.110850 9.929640 8.105701 5.719927 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478990 5.974880 4.514108 0.000000 45 H 4.571364 7.187004 6.069618 1.770110 0.000000 46 H 3.490855 6.387157 6.050611 4.763285 4.411687 47 H 4.893551 6.870049 5.983093 4.908916 4.829179 48 H 3.558005 5.131484 4.544754 4.417723 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492411558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000007 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3098 756. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000034 0.000000734 0.000000230 2 9 0.000000323 0.000001154 0.000000683 3 9 -0.000000488 0.000000407 -0.000000012 4 8 -0.000000220 0.000000066 -0.000000181 5 7 0.000000886 -0.000000487 0.000000424 6 7 0.000000683 -0.000000667 -0.000000014 7 7 0.000001038 -0.000000480 0.000000491 8 7 -0.000000123 -0.000000102 -0.000000037 9 7 -0.000000327 -0.000002171 -0.000001008 10 6 0.000000935 -0.000000747 0.000000297 11 6 0.000000869 0.000000163 0.000000646 12 6 0.000000517 0.000000393 0.000000405 13 6 0.000000152 0.000000148 0.000000309 14 6 -0.000000248 0.000000658 0.000000131 15 6 -0.000000621 0.000000783 -0.000000080 16 6 -0.000000320 0.000000585 0.000000102 17 6 -0.000000019 0.000000293 0.000000082 18 6 -0.000000156 -0.000000022 -0.000000237 19 6 -0.000000763 -0.000001615 -0.000001275 20 6 -0.000000251 -0.000000510 -0.000000369 21 6 -0.000000088 -0.000000684 -0.000000245 22 6 -0.000000074 -0.000001088 -0.000000504 23 6 -0.000000206 -0.000001408 -0.000000714 24 6 -0.000000496 -0.000001239 -0.000000662 25 6 -0.000000382 -0.000000806 -0.000000586 26 6 0.000000015 0.000000549 0.000000244 27 6 -0.000000214 0.000000351 0.000000066 28 6 0.000000003 0.000000555 -0.000000085 29 6 -0.000000112 0.000000957 0.000000431 30 6 0.000000129 0.000001178 0.000000574 31 6 0.000000174 0.000001002 0.000000371 32 1 0.000001023 -0.000001179 0.000000167 33 1 0.000000899 0.000000206 0.000000677 34 1 -0.000000195 -0.000000168 -0.000000202 35 1 -0.000000010 0.000000908 0.000000374 36 1 -0.000000049 0.000000276 0.000000074 37 1 0.000000097 -0.000000469 -0.000000156 38 1 -0.000000034 -0.000001185 -0.000000531 39 1 -0.000000683 -0.000001383 -0.000000961 40 1 -0.000000563 -0.000000662 -0.000000575 41 1 -0.000000293 0.000000028 -0.000000134 42 1 -0.000000047 0.000001107 0.000000392 43 1 0.000000301 0.000001446 0.000000762 44 1 0.000000659 0.000000417 0.000000633 45 1 0.000000497 0.000000047 0.000000339 46 1 -0.000000771 0.000000552 -0.000000259 47 1 -0.000000755 0.000001076 -0.000000071 48 1 -0.000000658 0.000001031 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002171 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000108 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 19 61 DE= 4.14D-11 DEPred=-8.57D-12 R=-4.83D+00 Trust test=-4.83D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00284 0.00297 0.00328 0.00450 0.00773 Eigenvalues --- 0.00884 0.01023 0.01276 0.01542 0.01656 Eigenvalues --- 0.01845 0.01962 0.02029 0.02126 0.02132 Eigenvalues --- 0.02177 0.02191 0.02219 0.02221 0.02232 Eigenvalues --- 0.02238 0.02238 0.02260 0.02265 0.02283 Eigenvalues --- 0.02295 0.02300 0.02322 0.02355 0.02463 Eigenvalues --- 0.02519 0.02855 0.02896 0.03393 0.04351 Eigenvalues --- 0.04806 0.05027 0.05178 0.05507 0.05546 Eigenvalues --- 0.05619 0.06014 0.06748 0.07114 0.07214 Eigenvalues --- 0.07487 0.08353 0.08545 0.09590 0.12858 Eigenvalues --- 0.15136 0.15316 0.15853 0.15976 0.15991 Eigenvalues --- 0.15998 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16022 0.16089 0.16264 0.17406 0.17555 Eigenvalues --- 0.19001 0.19574 0.20896 0.21939 0.22021 Eigenvalues --- 0.22579 0.23052 0.23291 0.23451 0.23685 Eigenvalues --- 0.24124 0.24589 0.24882 0.24950 0.25001 Eigenvalues --- 0.25092 0.25337 0.25805 0.26452 0.26660 Eigenvalues --- 0.28457 0.29402 0.29619 0.30429 0.31343 Eigenvalues --- 0.32929 0.33053 0.34047 0.34543 0.34667 Eigenvalues --- 0.34710 0.34943 0.34968 0.35218 0.35487 Eigenvalues --- 0.35535 0.35570 0.35596 0.35613 0.35674 Eigenvalues --- 0.35949 0.35962 0.36096 0.36326 0.37331 Eigenvalues --- 0.38950 0.40660 0.40770 0.42629 0.42773 Eigenvalues --- 0.43498 0.44730 0.45934 0.46109 0.46877 Eigenvalues --- 0.47088 0.47302 0.47460 0.47933 0.48162 Eigenvalues --- 0.48606 0.48958 0.49904 0.51397 0.52229 Eigenvalues --- 0.52783 0.53406 0.54124 0.55783 0.60086 Eigenvalues --- 0.65193 0.67201 1.30589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.26930392D-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= 2.83659279D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.571519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926448 6.673794 2 9 0 -1.988843 10.819400 2.821680 3 9 0 2.368148 9.375486 -0.054399 4 8 0 1.084424 8.418263 4.470430 5 7 0 1.125778 11.197757 5.089104 6 7 0 2.143754 10.918682 5.934748 7 7 0 2.701411 12.623971 4.566414 8 7 0 -0.492432 7.381491 6.490004 9 7 0 3.769454 4.254652 11.989884 10 6 0 3.060361 11.797195 5.582679 11 6 0 1.479424 12.213739 4.284235 12 6 0 -0.101773 10.427952 5.116087 13 6 0 -0.055042 9.191339 4.179922 14 6 0 -1.351263 8.339404 4.374016 15 6 0 -1.369224 7.118131 3.444036 16 6 0 -1.478477 7.879636 5.803457 17 6 0 -2.193898 7.228585 8.034227 18 6 0 -0.874595 7.012630 7.765502 19 6 0 2.985444 4.722406 11.278451 20 6 0 0.120966 6.429658 8.682227 21 6 0 -0.114477 6.371225 10.060158 22 6 0 0.818234 5.809916 10.914104 23 6 0 2.013884 5.301703 10.397133 24 6 0 2.264368 5.361660 9.023635 25 6 0 1.322398 5.922148 8.177887 26 6 0 0.070077 9.649265 2.730204 27 6 0 1.179242 9.294622 1.966529 28 6 0 1.283831 9.733951 0.658676 29 6 0 0.321191 10.524509 0.058040 30 6 0 -0.790605 10.885546 0.808431 31 6 0 -0.892526 10.445721 2.114782 32 1 0 4.019160 11.848633 6.079429 33 1 0 0.823827 12.619212 3.527274 34 1 0 0.912130 7.972852 5.323120 35 1 0 -2.207675 8.975043 4.140845 36 1 0 -2.744167 7.002781 8.934835 37 1 0 -1.027547 6.781994 10.475305 38 1 0 0.628907 5.770733 11.980355 39 1 0 3.191597 4.967422 8.624423 40 1 0 1.511110 5.963246 7.112427 41 1 0 1.954126 8.677042 2.399289 42 1 0 0.441626 10.846942 -0.968923 43 1 0 -1.578959 11.502574 0.394478 44 1 0 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6.332980 9.531386 4.986318 5.953849 18 C 2.540022 6.338330 8.789160 4.083020 5.355361 19 C 8.187360 11.551357 12.266446 7.976364 9.148582 20 C 3.984787 7.620180 9.489804 4.756263 6.054334 21 C 4.699643 8.700292 10.839432 6.072296 7.038823 22 C 6.072252 9.922798 11.637163 6.956670 7.940657 23 C 6.758155 10.190892 11.223000 6.760373 7.982942 24 C 6.291548 9.291984 9.926342 5.609524 7.130003 25 C 4.977346 7.977239 8.988308 4.475763 6.116477 26 C 5.273662 2.369966 3.620787 2.360647 3.012763 27 C 6.427590 3.618424 2.346101 2.654528 3.657219 28 C 7.590320 4.070281 1.346371 4.037359 4.668661 29 C 7.836044 3.613990 2.350091 4.948534 5.139282 30 C 6.924158 2.343784 3.605894 4.797234 4.700442 31 C 5.610797 1.356928 4.059894 3.683476 3.672288 32 H 8.043553 6.911465 6.816607 4.792598 3.126666 33 H 6.810098 3.412960 5.072974 4.313401 2.133312 34 H 4.118316 4.772387 5.745005 0.977321 3.240435 35 H 2.847625 2.278099 6.220819 3.355077 4.117227 36 H 2.453610 7.246223 10.609987 6.049182 6.882147 37 H 4.423347 8.706475 11.363609 6.572390 7.290195 38 H 6.768851 10.780676 12.682843 7.975956 8.785716 39 H 7.115210 9.734189 9.768882 5.796908 7.455412 40 H 4.919325 7.364945 7.983814 3.631709 5.625159 41 H 6.569768 4.507229 2.584535 2.261189 3.778262 42 H 8.867643 4.502956 2.590950 5.991514 6.106621 43 H 7.360445 2.554612 4.506179 5.763677 5.426604 44 H 4.183655 2.295766 6.144692 3.359310 2.073717 45 H 3.538489 3.824735 6.766941 2.721896 2.044208 46 H 4.193569 4.642377 5.468562 2.623273 5.181307 47 H 3.433503 4.388081 6.569958 3.939846 5.961139 48 H 4.592878 3.471907 4.882117 3.367050 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446292 6.433073 0.000000 9 N 9.149693 11.238065 7.628203 0.000000 10 C 1.317537 1.358380 5.739688 9.921947 0.000000 11 C 2.200613 1.319532 5.666062 11.312309 2.087780 12 C 2.439962 3.603120 3.364697 10.017241 3.477301 13 C 3.301187 4.419318 2.967042 9.999658 4.296970 14 C 4.615594 5.900737 2.476407 10.045317 5.734075 15 C 5.743592 6.938592 3.180572 10.374828 6.788863 16 C 4.730074 6.442860 1.300684 8.885559 5.999755 17 C 6.069584 8.068454 2.302822 7.749392 7.381701 18 C 5.264916 7.383029 1.381667 6.857043 6.568154 19 C 8.225415 10.371444 6.488111 1.157412 9.082955 20 C 5.638409 7.871983 2.467405 5.383559 6.859861 21 C 6.542017 8.786767 3.729543 4.825831 7.718067 22 C 7.256065 9.501097 4.874459 3.505118 8.324586 23 C 7.174971 9.385392 5.086531 2.591370 8.152637 24 C 6.358952 8.532231 4.254286 3.505622 7.340973 25 C 5.538200 7.736850 2.876150 4.827002 6.653706 26 C 4.022519 4.375438 4.426659 11.337060 4.657469 27 C 4.394840 4.490096 5.188100 11.514258 4.783098 28 C 5.475399 5.062822 6.534031 12.829548 5.626619 29 C 6.165453 5.513494 7.204909 13.912963 6.296382 30 C 5.906833 5.416523 6.681884 13.776349 6.201168 31 C 4.902533 4.865352 5.356505 12.553129 5.429375 32 H 2.098306 2.151006 6.362264 9.626234 1.081066 33 H 3.229542 2.145963 6.159873 12.257991 3.146822 34 H 3.250985 5.040539 1.919406 8.150770 4.394072 35 H 5.092225 6.131468 3.316627 10.936891 6.147815 36 H 6.944536 8.962990 3.345285 7.701480 8.241110 37 H 6.912742 9.107623 4.065510 5.629621 8.111783 38 H 8.083657 10.306728 5.830600 3.487353 9.119236 39 H 6.614365 8.679312 4.894441 3.488307 7.477649 40 H 5.132593 7.229401 2.532392 5.639947 6.226979 41 H 4.190511 4.564331 4.939438 10.715991 4.592721 42 H 7.110771 6.237341 8.277524 14.915208 7.119287 43 H 6.700307 6.081459 7.437695 14.683029 6.966170 44 H 3.266169 3.955058 4.073596 10.944302 4.121105 45 H 2.527591 4.182784 2.756320 9.188840 3.751505 46 H 5.641508 6.970103 3.005510 9.657314 6.672245 47 H 6.642026 7.926308 3.474379 10.554398 7.748529 48 H 6.090392 6.952467 4.187072 11.338862 6.994742 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391220 1.551709 0.000000 14 C 4.799096 2.544391 1.563219 0.000000 15 C 5.897962 3.918813 2.562575 1.535152 0.000000 16 C 5.462753 2.976862 2.526380 1.506942 2.481671 17 C 7.239302 4.809207 4.825222 3.916771 4.664990 18 C 6.686715 4.391023 4.274906 3.672836 4.350961 19 C 10.358920 8.947564 8.922165 8.919693 9.277968 20 C 7.392114 5.362213 5.284753 4.937132 5.489381 21 C 8.368798 6.395392 6.521791 6.142930 6.775347 22 C 9.241281 7.469248 7.585897 7.340148 7.892928 23 C 9.242803 7.657929 7.619937 7.538553 7.942946 24 C 8.368335 6.821647 6.596034 6.599902 6.886226 25 C 7.400629 5.630733 5.344967 5.240327 5.575352 26 C 3.313277 2.515616 1.525462 2.537334 2.997963 27 C 3.739401 3.584013 2.536382 3.621034 3.662624 28 C 4.396850 4.719115 3.806072 4.763637 4.651822 29 C 4.696353 5.076619 4.348426 5.118539 5.091747 30 C 4.358709 4.386317 3.844261 4.417077 4.634072 31 C 3.668592 3.103778 2.557275 3.122683 3.614832 32 H 3.131498 4.464130 5.221922 6.638115 7.639216 33 H 1.080374 2.860539 3.598427 4.874910 5.922692 34 H 4.402980 2.664278 1.930553 2.481554 3.076700 35 H 4.909625 2.738040 2.163825 1.091717 2.153291 36 H 8.162162 5.770345 5.884758 4.952556 5.661505 37 H 8.609187 6.547617 6.810474 6.305240 7.047586 38 H 10.073031 8.327170 8.544886 8.268950 8.869991 39 H 8.618462 7.278194 6.937992 7.076285 7.229319 40 H 6.860637 5.149793 4.633897 4.619329 4.804912 41 H 4.035665 3.830588 2.733480 3.865119 3.816590 42 H 5.526377 6.123576 5.431235 6.168403 6.054537 43 H 4.998968 5.062656 4.689746 5.088636 5.344823 44 H 2.720004 1.089653 2.184920 2.812915 4.224999 45 H 3.297554 1.089277 2.176729 2.737808 4.183527 46 H 6.080254 4.222731 2.784165 2.169377 1.091283 47 H 6.848258 4.710689 3.511989 2.171191 1.091842 48 H 5.884084 4.244451 2.834367 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737587 6.605415 5.699634 0.000000 20 C 3.598329 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433958 2.792190 24 C 5.542439 4.933606 3.763201 2.452100 2.418957 25 C 4.161079 3.753898 2.487165 3.717338 1.398343 26 C 3.869689 6.254433 5.761812 10.288141 6.767204 27 C 4.877261 7.243171 6.561541 10.529929 7.377572 28 C 6.126794 8.530545 7.910207 11.865526 8.754884 29 C 6.576016 8.989346 8.553840 12.909697 9.549058 30 C 5.870175 8.219167 7.962874 12.722585 9.092995 31 C 4.531496 6.861732 6.611889 11.479017 7.764488 32 H 6.786244 7.985497 7.083686 8.881527 7.164899 33 H 5.739790 7.647100 7.230558 11.274435 8.085675 34 H 2.440167 4.189444 3.174845 7.094364 3.780342 35 H 2.120360 4.267168 4.332010 9.797899 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820199 2.742021 2.723898 4.581598 2.158321 38 H 6.858761 5.066111 4.644115 2.672999 3.401445 39 H 6.184532 5.870669 4.631904 2.673274 3.401508 40 H 3.784651 4.022174 2.686876 4.590109 2.148095 41 H 4.899692 7.145394 6.290324 9.774574 6.920010 42 H 7.639165 10.054611 9.629360 13.927639 10.618848 43 H 6.510978 8.775585 8.659546 13.611221 9.864635 44 H 3.387392 5.160498 5.010270 9.858594 6.122760 45 H 2.569721 3.956260 3.547273 8.105654 4.479162 46 H 2.769323 4.791371 4.198136 8.597404 5.102156 47 H 2.685120 4.464737 4.392240 9.448142 5.588240 48 H 3.436938 5.698743 5.407192 10.257770 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031677 9.070643 9.025602 7.925008 6.718405 27 C 8.702114 9.608985 9.365635 8.151590 7.069303 28 C 10.082215 10.990388 10.724521 9.489516 8.430295 29 C 10.838909 11.846036 11.706398 10.526768 9.387016 30 C 10.316525 11.422565 11.444984 10.360297 9.132852 31 C 8.963029 10.091851 10.173765 9.140345 7.882249 32 H 7.933168 8.371745 8.094813 7.336788 6.841000 33 H 9.088252 10.046482 10.107281 9.217223 8.168687 34 H 5.104768 5.995515 5.839050 4.726593 3.538842 35 H 6.797030 8.065431 8.393815 7.543032 6.170842 36 H 2.929247 4.246308 5.260326 5.271298 4.275241 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263464 9.056088 8.681129 7.414174 6.432785 42 H 11.915617 12.912002 12.743976 11.543913 10.425617 43 H 11.040871 12.198992 12.304976 11.266958 10.007022 44 H 7.076609 8.228811 8.539771 7.771842 6.543375 45 H 5.409854 6.502981 6.797820 6.086166 4.904906 46 H 6.455271 7.445005 7.325349 6.172339 4.940658 47 H 6.782682 7.941607 8.097422 7.135870 5.821788 48 H 7.837340 8.942433 8.944957 7.838043 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389457 1.382167 32 H 5.625814 5.612847 6.429500 7.189256 7.200332 33 H 3.166077 3.689870 4.094531 4.083626 3.606118 34 H 3.200411 3.617337 4.999667 5.880581 5.636090 35 H 2.762723 4.037448 4.989194 5.046316 4.094276 36 H 7.308987 8.318831 9.600983 10.029780 9.215786 37 H 8.331423 9.142345 10.508222 11.151006 10.504462 38 H 10.045924 10.630021 12.013177 12.838795 12.368840 39 H 8.148949 8.191568 9.476946 10.606761 10.581675 40 H 5.904845 6.139093 7.478019 8.484422 8.322697 41 H 2.145778 1.081263 2.143848 3.400155 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867049 3.375411 2.163417 1.083321 44 H 2.740084 3.988218 4.920627 4.975772 4.040425 45 H 3.461014 4.488535 5.708027 6.129240 5.423523 46 H 3.319644 3.649054 4.727773 5.433478 5.217284 47 H 4.007835 4.724254 5.633809 5.956960 5.404925 48 H 2.671943 3.194763 3.927319 4.236443 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466162 0.000000 33 H 3.108869 4.161423 0.000000 34 H 4.434558 5.024671 4.982120 0.000000 35 H 2.827975 7.126647 4.779795 3.483582 0.000000 36 H 7.861014 8.796489 8.574182 5.230108 5.211524 37 H 9.129046 8.394273 9.261524 5.632539 6.806434 38 H 11.022695 9.124451 10.880911 7.017714 8.931501 39 H 9.437545 7.383287 9.494059 5.012702 8.081809 40 H 7.130674 6.480369 7.591282 2.756612 5.632990 41 H 3.363420 5.278900 4.253308 3.182834 4.521328 42 H 3.383811 7.967522 4.847969 6.933367 6.052482 43 H 2.132504 7.986073 4.103007 6.554081 4.562780 44 H 2.800205 5.158836 2.677549 3.644836 2.561063 45 H 4.099030 4.602622 3.783842 2.559401 3.028855 46 H 4.242172 7.415419 6.259549 2.653508 3.060122 47 H 4.428737 8.596356 6.840304 3.881576 2.514091 48 H 3.069379 7.887884 5.750536 3.754523 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708583 2.455945 0.000000 39 H 6.282701 4.951729 4.298251 0.000000 40 H 4.744385 4.292328 4.950966 2.470189 0.000000 41 H 8.221342 8.814966 10.099488 7.351525 5.456613 42 H 11.091045 12.233259 13.909952 11.582892 9.502763 43 H 9.723351 11.144999 13.113398 11.541162 9.239238 44 H 6.056149 7.087161 9.032614 8.286746 6.107796 45 H 4.864719 5.513105 7.318786 6.656036 4.598801 46 H 5.798917 6.885436 8.468960 6.399619 4.061914 47 H 5.351698 6.963062 8.869705 7.555569 5.164558 48 H 6.691906 8.110856 9.929643 8.105691 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478999 5.974886 4.514108 0.000000 45 H 4.571366 7.187005 6.069618 1.770111 0.000000 46 H 3.490861 6.387178 6.050633 4.763282 4.411683 47 H 4.893545 6.870049 5.983100 4.908906 4.829182 48 H 3.557985 5.131488 4.544773 4.417723 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298972 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493292637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000007 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3113 741. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3100. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000241 0.000000648 0.000000293 2 9 -0.000000024 0.000001251 0.000000615 3 9 -0.000000577 0.000000440 0.000000059 4 8 -0.000000185 0.000000351 -0.000000473 5 7 0.000000498 -0.000000967 0.000000789 6 7 0.000000473 -0.000000418 0.000000117 7 7 0.000001335 -0.000000680 0.000000728 8 7 -0.000000033 -0.000000038 -0.000000479 9 7 -0.000000348 -0.000002230 -0.000001011 10 6 0.000001160 -0.000000304 -0.000000052 11 6 0.000000755 -0.000000118 0.000000321 12 6 0.000000917 0.000001173 0.000000411 13 6 -0.000000141 -0.000000367 0.000000549 14 6 -0.000000124 0.000000803 -0.000000172 15 6 -0.000000905 0.000000508 -0.000000258 16 6 -0.000000056 0.000000774 0.000000530 17 6 0.000000154 0.000000203 0.000000123 18 6 -0.000000328 0.000000038 0.000000090 19 6 -0.000000643 -0.000001580 -0.000001254 20 6 -0.000000306 -0.000000535 -0.000000612 21 6 -0.000000010 -0.000000646 -0.000000051 22 6 -0.000000538 -0.000000964 -0.000000481 23 6 -0.000000036 -0.000001518 -0.000000696 24 6 -0.000000487 -0.000001144 -0.000000926 25 6 -0.000000465 -0.000000821 -0.000000550 26 6 0.000000502 0.000000511 0.000000125 27 6 -0.000000487 0.000000363 0.000000349 28 6 0.000000002 0.000000630 -0.000000362 29 6 0.000000007 0.000000870 0.000000588 30 6 -0.000000069 0.000001187 0.000000610 31 6 0.000000469 0.000000905 0.000000063 32 1 0.000000967 -0.000001288 0.000000218 33 1 0.000000956 0.000000237 0.000000625 34 1 -0.000000152 -0.000000161 0.000000038 35 1 0.000000061 0.000000806 0.000000533 36 1 -0.000000142 0.000000174 0.000000045 37 1 0.000000054 -0.000000517 -0.000000139 38 1 -0.000000097 -0.000001241 -0.000000537 39 1 -0.000000615 -0.000001346 -0.000000995 40 1 -0.000000444 -0.000000627 -0.000000612 41 1 -0.000000287 0.000000048 -0.000000038 42 1 -0.000000019 0.000001102 0.000000360 43 1 0.000000257 0.000001454 0.000000751 44 1 0.000000721 0.000000331 0.000000822 45 1 0.000000496 -0.000000044 0.000000225 46 1 -0.000000713 0.000000623 -0.000000220 47 1 -0.000000668 0.000001129 -0.000000059 48 1 -0.000000646 0.000000995 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000138 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 19 62 DE= 7.05D-11 DEPred=-4.57D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00238 0.00280 0.00300 0.00455 0.00711 Eigenvalues --- 0.00861 0.01018 0.01317 0.01563 0.01661 Eigenvalues --- 0.01846 0.01965 0.02094 0.02126 0.02134 Eigenvalues --- 0.02177 0.02191 0.02218 0.02232 0.02236 Eigenvalues --- 0.02238 0.02241 0.02264 0.02272 0.02285 Eigenvalues --- 0.02295 0.02301 0.02322 0.02359 0.02466 Eigenvalues --- 0.02521 0.02830 0.02906 0.03406 0.04381 Eigenvalues --- 0.04817 0.04975 0.05157 0.05442 0.05535 Eigenvalues --- 0.05613 0.05997 0.06745 0.07105 0.07340 Eigenvalues --- 0.07511 0.08471 0.08568 0.09585 0.12772 Eigenvalues --- 0.15027 0.15498 0.15822 0.15975 0.15985 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16022 0.16091 0.16260 0.17364 0.17462 Eigenvalues --- 0.18831 0.19542 0.21222 0.22009 0.22059 Eigenvalues --- 0.22752 0.23071 0.23270 0.23465 0.23702 Eigenvalues --- 0.24126 0.24594 0.24906 0.24956 0.25000 Eigenvalues --- 0.25072 0.25328 0.25808 0.26524 0.26749 Eigenvalues --- 0.28479 0.29344 0.29669 0.30362 0.31342 Eigenvalues --- 0.33036 0.33267 0.34147 0.34536 0.34658 Eigenvalues --- 0.34709 0.34946 0.34992 0.35232 0.35488 Eigenvalues --- 0.35535 0.35569 0.35598 0.35615 0.35679 Eigenvalues --- 0.35951 0.35971 0.36099 0.36368 0.37309 Eigenvalues --- 0.39085 0.40591 0.40786 0.42688 0.42788 Eigenvalues --- 0.43491 0.44734 0.45873 0.46108 0.46893 Eigenvalues --- 0.47107 0.47318 0.47481 0.47885 0.48161 Eigenvalues --- 0.48596 0.49331 0.49966 0.51447 0.52320 Eigenvalues --- 0.52777 0.53470 0.54107 0.55775 0.60069 Eigenvalues --- 0.65492 0.67262 1.30507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.96083046D-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= 2.38379658D-03 Quartic linear search produced a step of -0.84318. Iteration 1 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 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0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.247717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978142 7.926390 6.673775 2 9 0 -1.988853 10.819410 2.821677 3 9 0 2.368135 9.375485 -0.054402 4 8 0 1.084409 8.418263 4.470424 5 7 0 1.125791 11.197731 5.089124 6 7 0 2.143729 10.918658 5.934813 7 7 0 2.701480 12.623885 4.566442 8 7 0 -0.492437 7.381503 6.490000 9 7 0 3.769489 4.254732 11.989888 10 6 0 3.060371 11.797135 5.582748 11 6 0 1.479493 12.213676 4.284232 12 6 0 -0.101778 10.427954 5.116086 13 6 0 -0.055056 9.191341 4.179918 14 6 0 -1.351280 8.339412 4.374013 15 6 0 -1.369256 7.118148 3.444023 16 6 0 -1.478489 7.879631 5.803452 17 6 0 -2.193911 7.228534 8.034207 18 6 0 -0.874600 7.012618 7.765492 19 6 0 2.985471 4.722469 11.278452 20 6 0 0.120968 6.429664 8.682219 21 6 0 -0.114479 6.371223 10.060149 22 6 0 0.818239 5.809932 10.914097 23 6 0 2.013903 5.301747 10.397131 24 6 0 2.264392 5.361713 9.023634 25 6 0 1.322414 5.922182 8.177883 26 6 0 0.070064 9.649269 2.730200 27 6 0 1.179227 9.294622 1.966525 28 6 0 1.283820 9.733953 0.658673 29 6 0 0.321184 10.524518 0.058039 30 6 0 -0.790611 10.885558 0.808430 31 6 0 -0.892535 10.445730 2.114779 32 1 0 4.019155 11.848563 6.079530 33 1 0 0.823933 12.619140 3.527234 34 1 0 0.912119 7.972858 5.323118 35 1 0 -2.207689 8.975059 4.140856 36 1 0 -2.744182 7.002703 8.934808 37 1 0 -1.027561 6.781972 10.475292 38 1 0 0.628908 5.770742 11.980347 39 1 0 3.191633 4.967497 8.624426 40 1 0 1.511131 5.963288 7.112424 41 1 0 1.954108 8.677038 2.399285 42 1 0 0.441622 10.846953 -0.968924 43 1 0 -1.578962 11.502591 0.394477 44 1 0 -0.929804 11.080978 4.841719 45 1 0 -0.239766 10.104699 6.147099 46 1 0 -0.487272 6.499182 3.616892 47 1 0 -2.260366 6.514500 3.627468 48 1 0 -1.377519 7.428160 2.397791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918020 0.000000 3 F 8.714983 5.416650 0.000000 4 O 4.647690 4.234243 4.799820 0.000000 5 N 5.482250 3.871104 5.596415 2.847797 0.000000 6 N 5.977734 5.174911 6.188896 3.085218 1.352505 7 N 7.665861 5.319733 5.658218 4.506817 2.188586 8 N 2.551354 5.245480 7.415392 2.764055 4.375467 9 N 9.341983 12.661343 13.162478 9.004831 10.139770 10 C 7.255113 5.837305 6.174224 4.069210 2.084599 11 C 6.630328 4.014034 5.260111 3.820461 1.343540 12 C 4.117972 2.996432 5.825985 2.421318 1.449209 13 C 4.045227 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875232 2.438871 3.849317 15 C 3.697712 3.804019 5.594876 2.960451 5.057135 16 C 1.734535 4.218265 7.165790 2.938628 4.278122 17 C 1.718370 6.333002 9.531383 4.986320 5.953861 18 C 2.540022 6.338338 8.789153 4.083017 5.355341 19 C 8.187359 11.551348 12.266427 7.976351 9.148509 20 C 3.984786 7.620182 9.489793 4.756255 6.054293 21 C 4.699642 8.700294 10.839424 6.072292 7.038788 22 C 6.072251 9.922797 11.637152 6.956663 7.940609 23 C 6.758154 10.190887 11.222984 6.760362 7.982876 24 C 6.291548 9.291976 9.926322 5.609508 7.129929 25 C 4.977346 7.977235 8.988290 4.475748 6.116413 26 C 5.273676 2.369966 3.620786 2.360646 3.012775 27 C 6.427595 3.618424 2.346101 2.654525 3.657226 28 C 7.590327 4.070281 1.346371 4.037357 4.668674 29 C 7.836057 3.613990 2.350091 4.948532 5.139302 30 C 6.924178 2.343784 3.605895 4.797233 4.700467 31 C 5.610818 1.356928 4.059894 3.683476 3.672312 32 H 8.043553 6.911507 6.816678 4.792589 3.126666 33 H 6.810170 3.413006 5.072866 4.313331 2.133313 34 H 4.118321 4.772390 5.745004 0.977321 3.240403 35 H 2.847628 2.278103 6.220827 3.355077 4.117228 36 H 2.453610 7.246250 10.609984 6.049185 6.882168 37 H 4.423346 8.706481 11.363605 6.572390 7.290175 38 H 6.768850 10.780675 12.682833 7.975951 8.785673 39 H 7.115210 9.734178 9.768856 5.796888 7.455325 40 H 4.919326 7.364939 7.983793 3.631689 5.625089 41 H 6.569767 4.507229 2.584536 2.261185 3.778258 42 H 8.867656 4.502956 2.590950 5.991512 6.106641 43 H 7.360469 2.554612 4.506179 5.763676 5.426632 44 H 4.183724 2.295773 6.144681 3.359310 2.073719 45 H 3.538520 3.824729 6.766943 2.721902 2.044205 46 H 4.193554 4.642358 5.468534 2.623274 5.181293 47 H 3.433457 4.388083 6.569963 3.939848 5.961136 48 H 4.592850 3.471885 4.882136 3.367076 5.264931 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446243 6.433020 0.000000 9 N 9.149587 11.237923 7.628203 0.000000 10 C 1.317537 1.358380 5.739631 9.921801 0.000000 11 C 2.200613 1.319532 5.666023 11.312206 2.087780 12 C 2.439961 3.603120 3.364687 10.017212 3.477301 13 C 3.301202 4.419304 2.967034 9.999644 4.296974 14 C 4.615592 5.900728 2.476409 10.045319 5.734070 15 C 5.743604 6.938578 3.180589 10.374857 6.788864 16 C 4.730054 6.442847 1.300684 8.885559 5.999734 17 C 6.069564 8.068461 2.302822 7.749390 7.381684 18 C 5.264869 7.382992 1.381667 6.857042 6.568103 19 C 8.225313 10.371311 6.488110 1.157412 9.082816 20 C 5.638339 7.871914 2.467405 5.383559 6.859778 21 C 6.541947 8.786707 3.729542 4.825830 7.717987 22 C 7.255982 9.501014 4.874458 3.505117 8.324484 23 C 7.174875 9.385275 5.086531 2.591370 8.152512 24 C 6.358853 8.532101 4.254287 3.505622 7.340840 25 C 5.538113 7.736740 2.876152 4.827002 6.653593 26 C 4.022559 4.375440 4.426654 11.337045 4.657499 27 C 4.394890 4.490080 5.188093 11.514241 4.783131 28 C 5.475456 5.062818 6.534025 12.829531 5.626666 29 C 6.165508 5.513516 7.204904 13.912946 6.296437 30 C 5.906882 5.416561 6.681882 13.776334 6.201222 31 C 4.902573 4.865384 5.356503 12.553116 5.429418 32 H 2.098306 2.151006 6.362198 9.626055 1.081065 33 H 3.229541 2.145963 6.159843 12.257901 3.146822 34 H 3.250965 5.040478 1.919399 8.150758 4.394029 35 H 5.092219 6.131475 3.316623 10.936885 6.147815 36 H 6.944520 8.963009 3.345285 7.701479 8.241100 37 H 6.912684 9.107590 4.065507 5.629621 8.111722 38 H 8.083576 10.306653 5.830598 3.487352 9.119139 39 H 6.614260 8.679157 4.894442 3.488307 7.477499 40 H 5.132509 7.229282 2.532397 5.639946 6.226864 41 H 4.190558 4.564290 4.939427 10.715972 4.592740 42 H 7.110829 6.237365 8.277521 14.915189 7.119347 43 H 6.700353 6.081511 7.437694 14.683015 6.966228 44 H 3.266161 3.955068 4.073602 10.944282 4.121105 45 H 2.527577 4.182786 2.756306 9.188821 3.751498 46 H 5.641515 6.970063 3.005540 9.657361 6.672232 47 H 6.642026 7.926296 3.474386 10.554420 7.748523 48 H 6.090426 6.952470 4.187090 11.338900 6.994768 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391199 1.551710 0.000000 14 C 4.799089 2.544393 1.563218 0.000000 15 C 5.897943 3.918816 2.562576 1.535153 0.000000 16 C 5.462749 2.976871 2.526382 1.506942 2.481671 17 C 7.239327 4.809236 4.825231 3.916771 4.664980 18 C 6.686697 4.391028 4.274906 3.672837 4.350967 19 C 10.358825 8.947537 8.922152 8.919695 9.277996 20 C 7.392068 5.362205 5.284747 4.937134 5.489397 21 C 8.368764 6.395388 6.521787 6.142929 6.775359 22 C 9.241228 7.469237 7.585890 7.340148 7.892945 23 C 9.242720 7.657907 7.619926 7.538555 7.942972 24 C 8.368237 6.821620 6.596019 6.599905 6.886257 25 C 7.400546 5.630711 5.344955 5.240331 5.575380 26 C 3.313260 2.515618 1.525463 2.537334 2.997959 27 C 3.739359 3.584013 2.536381 3.621034 3.662623 28 C 4.396817 4.719115 3.806072 4.763638 4.651820 29 C 4.696344 5.076619 4.348426 5.118541 5.091742 30 C 4.358724 4.386319 3.844262 4.417080 4.634065 31 C 3.668608 3.103781 2.557277 3.122685 3.614824 32 H 3.131499 4.464128 5.221930 6.638109 7.639221 33 H 1.080373 2.860540 3.598393 4.874901 5.922662 34 H 4.402923 2.664272 1.930552 2.481559 3.076720 35 H 4.909634 2.738035 2.163823 1.091717 2.153292 36 H 8.162201 5.770380 5.884769 4.952556 5.661490 37 H 8.609178 6.547622 6.810474 6.305237 7.047590 38 H 10.072987 8.327161 8.544881 8.268949 8.870005 39 H 8.618341 7.278159 6.937975 7.076289 7.229356 40 H 6.860541 5.149767 4.633882 4.619336 4.804946 41 H 4.035604 3.830585 2.733478 3.865117 3.816591 42 H 5.526369 6.123576 5.431235 6.168406 6.054532 43 H 4.998999 5.062658 4.689747 5.088639 5.344815 44 H 2.720020 1.089653 2.184923 2.812929 4.225008 45 H 3.297561 1.089277 2.176727 2.737797 4.183523 46 H 6.080210 4.222729 2.784157 2.169376 1.091283 47 H 6.848247 4.710691 3.511989 2.171192 1.091842 48 H 5.884076 4.244456 2.834377 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605413 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717551 3.027121 2.500925 3.716496 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265684 1.433957 2.792189 24 C 5.542440 4.933605 3.763201 2.452099 2.418956 25 C 4.161080 3.753897 2.487165 3.717337 1.398343 26 C 3.869691 6.254441 5.761812 10.288127 6.767198 27 C 4.877259 7.243172 6.561536 10.529913 7.377563 28 C 6.126794 8.530548 7.910203 11.865509 8.754875 29 C 6.576018 8.989354 8.553839 12.909681 9.549052 30 C 5.870180 8.219181 7.962878 12.722571 9.092993 31 C 4.531502 6.861746 6.611893 11.479005 7.764486 32 H 6.786216 7.985463 7.083619 8.881357 7.164796 33 H 5.739797 7.647146 7.230556 11.274353 8.085644 34 H 2.440167 4.189445 3.174841 7.094351 3.780334 35 H 2.120359 4.267168 4.332007 9.797893 5.703127 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820195 2.742022 2.723897 4.581598 2.158321 38 H 6.858758 5.066111 4.644114 2.672999 3.401445 39 H 6.184533 5.870667 4.631904 2.673274 3.401507 40 H 3.784655 4.022173 2.686877 4.590108 2.148096 41 H 4.899687 7.145389 6.290314 9.774555 6.919996 42 H 7.639168 10.054619 9.629360 13.927623 10.618842 43 H 6.510986 8.775602 8.659551 13.611209 9.864634 44 H 3.387419 5.160550 5.010294 9.858577 6.122767 45 H 2.569720 3.956285 3.547277 8.105636 4.479157 46 H 2.769331 4.791372 4.198157 8.597451 5.102189 47 H 2.685111 4.464707 4.392233 9.448161 5.588243 48 H 3.436938 5.698731 5.407200 10.257806 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031674 9.070636 9.025591 7.924993 6.718393 27 C 8.702108 9.608975 9.365620 8.151573 7.069287 28 C 10.082209 10.990379 10.724507 9.489499 8.430280 29 C 10.838905 11.846028 11.706386 10.526752 9.387003 30 C 10.316525 11.422560 11.444974 10.360284 9.132843 31 C 8.963029 10.091847 10.173756 9.140334 7.882241 32 H 7.933064 8.371616 8.094659 7.336631 6.840869 33 H 9.088238 10.046447 10.107213 9.217135 8.168615 34 H 5.104763 5.995507 5.839039 4.726578 3.538827 35 H 6.797023 8.065424 8.393810 7.543030 6.170841 36 H 2.929249 4.246309 5.260325 5.271296 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263454 9.056076 8.681112 7.414152 6.432765 42 H 11.915614 12.911994 12.743962 11.543897 10.425605 43 H 11.040872 12.198989 12.304967 11.266947 10.007015 44 H 7.076620 8.228812 8.539761 7.771827 6.543367 45 H 5.409852 6.502974 6.797804 6.086146 4.904889 46 H 6.455301 7.445041 7.325392 6.172386 4.940702 47 H 6.782680 7.941612 8.097437 7.135893 5.821807 48 H 7.837354 8.942454 8.944988 7.838081 6.554927 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625853 5.612897 6.429566 7.189328 7.200398 33 H 3.166026 3.689779 4.094440 4.083566 3.606100 34 H 3.200411 3.617336 4.999667 5.880581 5.636091 35 H 2.762728 4.037454 4.989203 5.046327 4.094286 36 H 7.308998 8.318833 9.600986 10.029789 9.215803 37 H 8.331424 9.142343 10.508220 11.151006 10.504465 38 H 10.045919 10.630014 12.013170 12.838789 12.368836 39 H 8.148931 8.191546 9.476923 10.606741 10.581659 40 H 5.904830 6.139073 7.478001 8.484407 8.322687 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740080 3.988210 4.920618 4.975762 4.040419 45 H 3.461013 4.488537 5.708029 6.129239 5.423519 46 H 3.319622 3.649029 4.727745 5.433449 5.217257 47 H 4.007838 4.724257 5.633815 5.956968 5.404933 48 H 2.671950 3.194781 3.927333 4.236445 3.850212 31 32 33 34 35 31 C 0.000000 32 H 6.466212 0.000000 33 H 3.108860 4.161424 0.000000 34 H 4.434559 5.024631 4.982059 0.000000 35 H 2.827983 7.126644 4.779811 3.483583 0.000000 36 H 7.861032 8.796459 8.574245 5.230109 5.211525 37 H 9.129049 8.394189 9.261538 5.632536 6.806424 38 H 11.022692 9.124325 10.880888 7.017708 8.931492 39 H 9.437530 7.383113 9.493946 5.012685 8.081808 40 H 7.130664 6.480240 7.591193 2.756594 5.632993 41 H 3.363420 5.278939 4.253203 3.182831 4.521332 42 H 3.383811 7.967601 4.847911 6.933367 6.052493 43 H 2.132504 7.986140 4.103018 6.554082 4.562791 44 H 2.800202 5.158833 2.677575 3.644836 2.561072 45 H 4.099027 4.602612 3.783856 2.559400 3.028831 46 H 4.242148 7.415413 6.259488 2.653531 3.060121 47 H 4.428742 8.596349 6.840291 3.881584 2.514099 48 H 3.069370 7.887918 5.750506 3.754554 2.473935 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814960 10.099478 7.351499 5.456588 42 H 11.091055 12.233259 13.909946 11.582871 9.502748 43 H 9.723372 11.145004 13.113396 11.541147 9.239230 44 H 6.056209 7.087182 9.032618 8.286722 6.107784 45 H 4.864751 5.513111 7.318781 6.656012 4.598781 46 H 5.798914 6.885458 8.468994 6.399671 4.061963 47 H 5.351661 6.963049 8.869705 7.555600 5.164586 48 H 6.691888 8.110860 9.929661 8.105738 5.719958 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974876 4.514102 0.000000 45 H 4.571369 7.187003 6.069613 1.770110 0.000000 46 H 3.490839 6.387148 6.050607 4.763285 4.411685 47 H 4.893546 6.870058 5.983108 4.908922 4.829171 48 H 3.558011 5.131490 4.544759 4.417727 4.745067 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724522 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4502767373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000034 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000039 -0.000012 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3110. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000057 0.000000880 0.000000352 2 9 0.000000296 0.000001129 0.000000620 3 9 -0.000000370 0.000000400 -0.000000085 4 8 -0.000000182 -0.000000002 -0.000000261 5 7 0.000000794 -0.000000285 0.000000101 6 7 0.000000861 -0.000000700 0.000000299 7 7 0.000000941 -0.000000478 0.000000333 8 7 -0.000000227 0.000000045 -0.000000125 9 7 -0.000000492 -0.000002158 -0.000001147 10 6 0.000000869 -0.000000877 0.000000230 11 6 0.000000856 0.000000116 0.000000719 12 6 0.000000542 0.000000281 0.000000537 13 6 0.000000085 0.000000314 0.000000295 14 6 -0.000000299 0.000000584 0.000000072 15 6 -0.000000558 0.000000868 -0.000000070 16 6 0.000000008 0.000000472 0.000000130 17 6 -0.000000039 0.000000276 0.000000011 18 6 -0.000000184 -0.000000139 -0.000000041 19 6 -0.000000347 -0.000001759 -0.000000962 20 6 -0.000000246 -0.000000495 -0.000000395 21 6 -0.000000070 -0.000000634 -0.000000335 22 6 -0.000000234 -0.000001087 -0.000000533 23 6 -0.000000344 -0.000001385 -0.000000733 24 6 -0.000000486 -0.000001143 -0.000000855 25 6 -0.000000453 -0.000000794 -0.000000541 26 6 0.000000110 0.000000567 0.000000275 27 6 -0.000000181 0.000000365 0.000000036 28 6 -0.000000230 0.000000584 0.000000143 29 6 -0.000000065 0.000000955 0.000000379 30 6 0.000000132 0.000001143 0.000000510 31 6 0.000000206 0.000000947 0.000000471 32 1 0.000001014 -0.000001161 0.000000184 33 1 0.000000995 0.000000163 0.000000702 34 1 -0.000000217 -0.000000147 -0.000000076 35 1 -0.000000074 0.000000859 0.000000315 36 1 -0.000000059 0.000000223 0.000000063 37 1 0.000000065 -0.000000523 -0.000000140 38 1 -0.000000058 -0.000001245 -0.000000522 39 1 -0.000000648 -0.000001377 -0.000000961 40 1 -0.000000520 -0.000000626 -0.000000597 41 1 -0.000000300 0.000000083 -0.000000139 42 1 -0.000000067 0.000001103 0.000000392 43 1 0.000000262 0.000001437 0.000000742 44 1 0.000000626 0.000000365 0.000000522 45 1 0.000000537 0.000000205 0.000000388 46 1 -0.000000785 0.000000541 -0.000000207 47 1 -0.000000786 0.000001078 -0.000000109 48 1 -0.000000620 0.000001035 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002158 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000051 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 19 63 DE= -9.32D-11 DEPred=-1.25D-11 R= 7.47D+00 Trust test= 7.47D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00257 0.00306 0.00310 0.00456 0.00671 Eigenvalues --- 0.00855 0.01020 0.01322 0.01531 0.01657 Eigenvalues --- 0.01846 0.01962 0.02074 0.02126 0.02136 Eigenvalues --- 0.02177 0.02190 0.02218 0.02231 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02272 0.02284 Eigenvalues --- 0.02294 0.02300 0.02315 0.02359 0.02468 Eigenvalues --- 0.02521 0.02793 0.02901 0.03408 0.04358 Eigenvalues --- 0.04805 0.04976 0.05165 0.05448 0.05540 Eigenvalues --- 0.05614 0.05999 0.06749 0.07102 0.07305 Eigenvalues --- 0.07527 0.08448 0.08553 0.09598 0.12776 Eigenvalues --- 0.15100 0.15447 0.15834 0.15976 0.15984 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16022 0.16087 0.16263 0.17329 0.17511 Eigenvalues --- 0.18868 0.19535 0.21229 0.22003 0.22034 Eigenvalues --- 0.22628 0.23063 0.23301 0.23467 0.23710 Eigenvalues --- 0.24123 0.24595 0.24837 0.24932 0.25002 Eigenvalues --- 0.25039 0.25341 0.25805 0.26498 0.26686 Eigenvalues --- 0.28410 0.29354 0.29632 0.30408 0.31316 Eigenvalues --- 0.33020 0.33295 0.34127 0.34539 0.34667 Eigenvalues --- 0.34708 0.34951 0.34973 0.35261 0.35488 Eigenvalues --- 0.35535 0.35571 0.35598 0.35615 0.35677 Eigenvalues --- 0.35959 0.35982 0.36098 0.36356 0.37353 Eigenvalues --- 0.39014 0.40574 0.40705 0.42689 0.42786 Eigenvalues --- 0.43486 0.44707 0.45978 0.46109 0.46877 Eigenvalues --- 0.47073 0.47315 0.47473 0.47873 0.48147 Eigenvalues --- 0.48597 0.49191 0.49938 0.51470 0.52240 Eigenvalues --- 0.52780 0.53429 0.54172 0.55802 0.60063 Eigenvalues --- 0.65239 0.67223 1.30546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.36688116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57049689D-03 Quartic linear search produced a step of -0.10886. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 -0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 -0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 0.00000 -0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 -0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 0.00000 -0.00000 2.61468 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 -0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 -0.00000 0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 0.00000 1.91519 A22 1.92451 0.00000 -0.00000 0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 -0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 -0.00000 0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 -0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 0.00000 -0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 -0.00000 0.00000 -0.00000 1.93360 A36 1.89592 0.00000 -0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 -0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 -0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 -0.00000 0.00000 0.00000 1.98332 A40 2.14208 -0.00000 0.00000 0.00000 0.00000 2.14208 A41 2.15741 0.00000 -0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 -0.00000 0.00000 0.00000 2.24540 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 -0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 -0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 -0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 -0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 0.00000 2.08959 A61 2.09416 0.00000 -0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 -0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 -0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 -0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 -0.00000 0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 -0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 -0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 -0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 -0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 -0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 -0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14183 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00001 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11458 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 0.00000 0.00000 0.00000 0.00000 1.27169 D6 -0.83569 -0.00000 0.00000 0.00000 0.00000 -0.83568 D7 -2.93455 0.00000 0.00000 0.00000 0.00000 -2.93454 D8 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 -0.00000 0.00000 -0.00000 -3.11621 D13 0.03450 -0.00000 -0.00000 -0.00000 -0.00000 0.03450 D14 -1.55883 0.00000 0.00000 0.00000 0.00000 -1.55883 D15 2.58201 0.00000 0.00000 0.00000 0.00001 2.58202 D16 0.54242 0.00000 0.00000 0.00000 0.00001 0.54243 D17 1.55320 0.00000 0.00000 0.00000 0.00001 1.55320 D18 -0.58915 0.00000 0.00001 0.00000 0.00001 -0.58914 D19 -2.62874 0.00000 0.00001 0.00000 0.00001 -2.62873 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 -0.00000 0.00000 0.00000 3.13439 D22 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 -0.00000 0.00001 0.00001 -3.12023 D28 0.01304 -0.00000 -0.00000 -0.00000 -0.00000 0.01304 D29 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D30 0.92746 0.00000 0.00000 0.00000 0.00000 0.92746 D31 3.04250 0.00000 0.00000 0.00000 0.00001 3.04250 D32 -1.12209 0.00000 0.00000 0.00000 0.00001 -1.12209 D33 3.05315 0.00000 0.00000 0.00000 0.00000 3.05315 D34 -1.11500 0.00000 0.00000 0.00000 0.00000 -1.11499 D35 1.00360 0.00000 0.00000 0.00000 0.00000 1.00360 D36 -1.13976 0.00000 0.00000 0.00000 0.00000 -1.13976 D37 0.97528 0.00000 0.00000 0.00000 0.00000 0.97528 D38 3.09388 0.00000 0.00000 0.00000 0.00000 3.09388 D39 -1.05532 0.00000 0.00000 -0.00000 0.00000 -1.05532 D40 1.07456 -0.00000 0.00000 -0.00000 -0.00000 1.07456 D41 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D42 3.11846 -0.00000 0.00000 -0.00000 -0.00000 3.11846 D43 -1.03484 -0.00000 0.00000 -0.00000 -0.00000 -1.03484 D44 1.03060 0.00000 0.00000 -0.00000 -0.00000 1.03060 D45 1.00824 -0.00000 0.00000 -0.00000 -0.00000 1.00824 D46 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D47 -1.07962 -0.00000 0.00000 -0.00000 -0.00000 -1.07962 D48 -0.00995 -0.00000 -0.00000 -0.00000 -0.00000 -0.00995 D49 -3.13612 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D50 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 D51 -1.05846 -0.00000 0.00000 -0.00000 -0.00000 -1.05847 D52 -2.10662 0.00000 0.00000 -0.00000 -0.00000 -2.10662 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00371 0.00000 0.00000 -0.00000 -0.00000 1.00371 D55 3.09774 0.00000 0.00000 -0.00000 -0.00000 3.09774 D56 -1.09495 0.00000 0.00000 -0.00000 -0.00000 -1.09495 D57 -1.14029 0.00000 0.00000 -0.00000 -0.00000 -1.14029 D58 0.95374 0.00000 0.00000 -0.00000 -0.00000 0.95374 D59 3.04423 0.00000 0.00000 -0.00000 -0.00000 3.04423 D60 3.08034 0.00000 0.00000 -0.00000 -0.00000 3.08034 D61 -1.10882 0.00000 0.00000 -0.00000 -0.00000 -1.10882 D62 0.98168 0.00000 0.00000 -0.00000 -0.00000 0.98167 D63 2.38685 -0.00000 -0.00000 0.00000 -0.00000 2.38685 D64 -0.78612 -0.00000 -0.00000 -0.00000 -0.00001 -0.78612 D65 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-3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00059 D121 3.13815 0.00000 -0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.161375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978138 7.926404 6.673784 2 9 0 -1.988855 10.819403 2.821669 3 9 0 2.368144 9.375479 -0.054394 4 8 0 1.084412 8.418272 4.470432 5 7 0 1.125787 11.197747 5.089114 6 7 0 2.143732 10.918680 5.934798 7 7 0 2.701465 12.623909 4.566422 8 7 0 -0.492434 7.381509 6.490007 9 7 0 3.769478 4.254693 11.989880 10 6 0 3.060367 11.797161 5.582726 11 6 0 1.479479 12.213694 4.284221 12 6 0 -0.101778 10.427965 5.116084 13 6 0 -0.055054 9.191347 4.179923 14 6 0 -1.351276 8.339417 4.374020 15 6 0 -1.369248 7.118149 3.444033 16 6 0 -1.478485 7.879640 5.803459 17 6 0 -2.193909 7.228543 8.034215 18 6 0 -0.874598 7.012623 7.765498 19 6 0 2.985463 4.722439 11.278447 20 6 0 0.120968 6.429661 8.682223 21 6 0 -0.114480 6.371214 10.060152 22 6 0 0.818236 5.809914 10.914098 23 6 0 2.013898 5.301727 10.397129 24 6 0 2.264387 5.361700 9.023633 25 6 0 1.322411 5.922177 8.177884 26 6 0 0.070067 9.649269 2.730202 27 6 0 1.179233 9.294622 1.966531 28 6 0 1.283826 9.733947 0.658677 29 6 0 0.321188 10.524505 0.058037 30 6 0 -0.790610 10.885544 0.808424 31 6 0 -0.892534 10.445723 2.114775 32 1 0 4.019154 11.848594 6.079503 33 1 0 0.823913 12.619154 3.527226 34 1 0 0.912121 7.972870 5.323127 35 1 0 -2.207686 8.975061 4.140859 36 1 0 -2.744181 7.002712 8.934814 37 1 0 -1.027560 6.781963 10.475298 38 1 0 0.628904 5.770718 11.980347 39 1 0 3.191626 4.967481 8.624422 40 1 0 1.511129 5.963287 7.112426 41 1 0 1.954115 8.677044 2.399295 42 1 0 0.441626 10.846934 -0.968927 43 1 0 -1.578963 11.502572 0.394467 44 1 0 -0.929808 11.080983 4.841716 45 1 0 -0.239763 10.104715 6.147100 46 1 0 -0.487261 6.499187 3.616905 47 1 0 -2.260355 6.514498 3.627481 48 1 0 -1.377512 7.428157 2.397801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918019 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647688 4.234243 4.799820 0.000000 5 N 5.482249 3.871104 5.596409 2.847799 0.000000 6 N 5.977739 5.174910 6.188881 3.085217 1.352506 7 N 7.665860 5.319728 5.658211 4.506823 2.188586 8 N 2.551354 5.245483 7.415390 2.764056 4.375479 9 N 9.341984 12.661354 13.162475 9.004836 10.139806 10 C 7.255116 5.837302 6.174208 4.069212 2.084599 11 C 6.630325 4.014031 5.260111 3.820468 1.343540 12 C 4.117970 2.996435 5.825984 2.421318 1.449209 13 C 4.045225 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994433 5.875233 2.438871 3.849318 15 C 3.697715 3.804015 5.594876 2.960450 5.057135 16 C 1.734535 4.218265 7.165789 2.938627 4.278125 17 C 1.718370 6.333005 9.531382 4.986320 5.953870 18 C 2.540022 6.338342 8.789152 4.083018 5.355356 19 C 8.187359 11.551359 12.266424 7.976355 9.148543 20 C 3.984786 7.620188 9.489791 4.756257 6.054315 21 C 4.699643 8.700305 10.839423 6.072295 7.038814 22 C 6.072252 9.922809 11.637151 6.956666 7.940640 23 C 6.758154 10.190896 11.222981 6.760365 7.982908 24 C 6.291547 9.291983 9.926317 5.609511 7.129958 25 C 4.977346 7.977239 8.988285 4.475750 6.116437 26 C 5.273676 2.369966 3.620786 2.360646 3.012772 27 C 6.427595 3.618425 2.346101 2.654524 3.657221 28 C 7.590327 4.070281 1.346371 4.037356 4.668668 29 C 7.836057 3.613990 2.350091 4.948531 5.139297 30 C 6.924178 2.343784 3.605895 4.797233 4.700463 31 C 5.610817 1.356928 4.059894 3.683476 3.672309 32 H 8.043558 6.911503 6.816658 4.792590 3.126666 33 H 6.810163 3.413001 5.072877 4.313341 2.133313 34 H 4.118319 4.772390 5.745003 0.977321 3.240408 35 H 2.847629 2.278101 6.220828 3.355077 4.117227 36 H 2.453610 7.246254 10.609984 6.049185 6.882178 37 H 4.423347 8.706494 11.363606 6.572393 7.290200 38 H 6.768851 10.780689 12.682833 7.975955 8.785706 39 H 7.115209 9.734182 9.768850 5.796890 7.455354 40 H 4.919325 7.364940 7.983786 3.631690 5.625109 41 H 6.569767 4.507229 2.584536 2.261184 3.778253 42 H 8.867656 4.502956 2.590950 5.991511 6.106637 43 H 7.360468 2.554612 4.506179 5.763676 5.426629 44 H 4.183718 2.295777 6.144682 3.359310 2.073719 45 H 3.538521 3.824734 6.766941 2.721901 2.044206 46 H 4.193558 4.642354 5.468531 2.623272 5.181292 47 H 3.433461 4.388080 6.569963 3.939847 5.961136 48 H 4.592852 3.471880 4.882137 3.367076 5.264930 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446258 6.433034 0.000000 9 N 9.149633 11.237978 7.628203 0.000000 10 C 1.317537 1.358380 5.739647 9.921858 0.000000 11 C 2.200613 1.319532 5.666034 11.312249 2.087780 12 C 2.439961 3.603120 3.364695 10.017234 3.477301 13 C 3.301200 4.419305 2.967037 9.999652 4.296973 14 C 4.615593 5.900729 2.476409 10.045318 5.734070 15 C 5.743603 6.938578 3.180584 10.374844 6.788863 16 C 4.730060 6.442851 1.300684 8.885559 5.999740 17 C 6.069579 8.068472 2.302822 7.749391 7.381699 18 C 5.264890 7.383010 1.381667 6.857042 6.568124 19 C 8.225357 10.371362 6.488110 1.157412 9.082870 20 C 5.638369 7.871943 2.467405 5.383559 6.859811 21 C 6.541981 8.786741 3.729542 4.825830 7.718025 22 C 7.256022 9.501056 4.874458 3.505118 8.324530 23 C 7.174916 9.385320 5.086531 2.591370 8.152560 24 C 6.358890 8.532142 4.254286 3.505622 7.340884 25 C 5.538145 7.736773 2.876151 4.827002 6.653629 26 C 4.022552 4.375436 4.426655 11.337051 4.657492 27 C 4.394879 4.490075 5.188093 11.514242 4.783120 28 C 5.475444 5.062811 6.534025 12.829531 5.626653 29 C 6.165498 5.513507 7.204904 13.912948 6.296424 30 C 5.906874 5.416553 6.681883 13.776340 6.201212 31 C 4.902568 4.865378 5.356505 12.553123 5.429411 32 H 2.098305 2.151006 6.362215 9.626122 1.081066 33 H 3.229542 2.145963 6.159852 12.257939 3.146822 34 H 3.250969 5.040488 1.919399 8.150762 4.394036 35 H 5.092220 6.131473 3.316624 10.936887 6.147814 36 H 6.944537 8.963022 3.345285 7.701479 8.241117 37 H 6.912717 9.107621 4.065508 5.629621 8.111758 38 H 8.083618 10.306697 5.830599 3.487353 9.119187 39 H 6.614297 8.679199 4.894441 3.488307 7.477544 40 H 5.132535 7.229310 2.532395 5.639946 6.226894 41 H 4.190545 4.564287 4.939427 10.715971 4.592729 42 H 7.110818 6.237356 8.277520 14.915191 7.119333 43 H 6.700347 6.081503 7.437696 14.683023 6.966219 44 H 3.266163 3.955067 4.073607 10.944303 4.121105 45 H 2.527579 4.182786 2.756317 9.188844 3.751500 46 H 5.641513 6.970063 3.005534 9.657344 6.672230 47 H 6.642026 7.926296 3.474379 10.554398 7.748522 48 H 6.090423 6.952468 4.187086 11.338887 6.994764 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391201 1.551710 0.000000 14 C 4.799089 2.544393 1.563218 0.000000 15 C 5.897944 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976872 2.526382 1.506942 2.481671 17 C 7.239334 4.809241 4.825232 3.916771 4.664977 18 C 6.686711 4.391037 4.274909 3.672837 4.350962 19 C 10.358865 8.947558 8.922159 8.919694 9.277983 20 C 7.392091 5.362219 5.284752 4.937133 5.489389 21 C 8.368791 6.395405 6.521793 6.142930 6.775351 22 C 9.241261 7.469256 7.585897 7.340149 7.892935 23 C 9.242756 7.657927 7.619932 7.538554 7.942959 24 C 8.368269 6.821636 6.596024 6.599903 6.886243 25 C 7.400573 5.630725 5.344959 5.240328 5.575368 26 C 3.313260 2.515617 1.525463 2.537334 2.997958 27 C 3.739360 3.584012 2.536381 3.621034 3.662623 28 C 4.396816 4.719115 3.806072 4.763638 4.651819 29 C 4.696342 5.076619 4.348426 5.118540 5.091739 30 C 4.358721 4.386320 3.844262 4.417079 4.634062 31 C 3.668605 3.103783 2.557277 3.122684 3.614822 32 H 3.131499 4.464128 5.221928 6.638110 7.639220 33 H 1.080373 2.860539 3.598396 4.874901 5.922663 34 H 4.402932 2.664273 1.930552 2.481558 3.076717 35 H 4.909631 2.738036 2.163823 1.091717 2.153292 36 H 8.162209 5.770385 5.884770 4.952556 5.661487 37 H 8.609203 6.547638 6.810481 6.305239 7.047584 38 H 10.073022 8.327181 8.544889 8.268950 8.869996 39 H 8.618375 7.278175 6.937979 7.076286 7.229341 40 H 6.860564 5.149777 4.633884 4.619332 4.804933 41 H 4.035606 3.830583 2.733478 3.865118 3.816592 42 H 5.526367 6.123576 5.431235 6.168405 6.054530 43 H 4.998994 5.062660 4.689748 5.088637 5.344811 44 H 2.720018 1.089653 2.184923 2.812927 4.225007 45 H 3.297560 1.089277 2.176728 2.737801 4.183525 46 H 6.080210 4.222728 2.784155 2.169376 1.091283 47 H 6.848247 4.710692 3.511989 2.171192 1.091842 48 H 5.884075 4.244456 2.834377 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196308 4.265684 1.433958 2.792190 24 C 5.542439 4.933605 3.763201 2.452099 2.418956 25 C 4.161079 3.753897 2.487165 3.717337 1.398343 26 C 3.869691 6.254442 5.761814 10.288132 6.767201 27 C 4.877259 7.243172 6.561536 10.529914 7.377563 28 C 6.126794 8.530548 7.910203 11.865509 8.754875 29 C 6.576018 8.989354 8.553840 12.909684 9.549053 30 C 5.870180 8.219182 7.962880 12.722577 9.092996 31 C 4.531502 6.861748 6.611896 11.479012 7.764490 32 H 6.786223 7.985481 7.083643 8.881420 7.164833 33 H 5.739797 7.647149 7.230566 11.274388 8.085663 34 H 2.440166 4.189444 3.174841 7.094355 3.780336 35 H 2.120359 4.267169 4.332008 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820197 2.742023 2.723897 4.581598 2.158321 38 H 6.858759 5.066112 4.644114 2.672999 3.401445 39 H 6.184532 5.870667 4.631904 2.673275 3.401507 40 H 3.784653 4.022173 2.686877 4.590108 2.148096 41 H 4.899687 7.145388 6.290314 9.774554 6.919995 42 H 7.639168 10.054619 9.629360 13.927624 10.618843 43 H 6.510985 8.775604 8.659554 13.611216 9.864638 44 H 3.387417 5.160552 5.010300 9.858597 6.122779 45 H 2.569724 3.956293 3.547290 8.105658 4.479174 46 H 2.769331 4.791371 4.198151 8.597434 5.102178 47 H 2.685110 4.464703 4.392224 9.448140 5.588230 48 H 3.436938 5.698729 5.407196 10.257794 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070642 9.025595 7.924996 6.718394 27 C 8.702110 9.608978 9.365621 8.151571 7.069285 28 C 10.082211 10.990381 10.724506 9.489496 8.430277 29 C 10.838909 11.846032 11.706387 10.526751 9.387002 30 C 10.316531 11.422567 11.444979 10.360286 9.132843 31 C 8.963036 10.091855 10.173762 9.140337 7.882243 32 H 7.933107 8.371669 8.094715 7.336682 6.840910 33 H 9.088260 10.046475 10.107244 9.217164 8.168637 34 H 5.104764 5.995510 5.839042 4.726581 3.538830 35 H 6.797027 8.065428 8.393812 7.543030 6.170840 36 H 2.929249 4.246309 5.260325 5.271296 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263454 9.056076 8.681111 7.414150 6.432763 42 H 11.915617 12.911998 12.743963 11.543895 10.425602 43 H 11.040880 12.198998 12.304974 11.266950 10.007016 44 H 7.076635 8.228830 8.539779 7.771841 6.543378 45 H 5.409871 6.502995 6.797825 6.086165 4.904906 46 H 6.455291 7.445028 7.325377 6.172370 4.940687 47 H 6.782667 7.941596 8.097418 7.135874 5.821789 48 H 7.837347 8.942445 8.944977 7.838069 6.554917 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625844 5.612883 6.429549 7.189312 7.200386 33 H 3.166030 3.689788 4.094449 4.083572 3.606101 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762728 4.037454 4.989204 5.046327 4.094285 36 H 7.308999 8.318834 9.600986 10.029790 9.215804 37 H 8.331430 9.142346 10.508223 11.151012 10.504474 38 H 10.045926 10.630017 12.013173 12.838795 12.368845 39 H 8.148932 8.191543 9.476919 10.606738 10.581658 40 H 5.904829 6.139070 7.477996 8.484402 8.322684 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988211 4.920620 4.975765 4.040422 45 H 3.461014 4.488536 5.708028 6.129240 5.423522 46 H 3.319619 3.649026 4.727741 5.433444 5.217252 47 H 4.007838 4.724257 5.633815 5.956966 5.404931 48 H 2.671950 3.194782 3.927333 4.236443 3.850208 31 32 33 34 35 31 C 0.000000 32 H 6.466204 0.000000 33 H 3.108860 4.161423 0.000000 34 H 4.434558 5.024638 4.982068 0.000000 35 H 2.827983 7.126644 4.779807 3.483582 0.000000 36 H 7.861034 8.796480 8.574248 5.230108 5.211526 37 H 9.129058 8.394229 9.261558 5.632538 6.806430 38 H 11.022702 9.124381 10.880917 7.017710 8.931497 39 H 9.437531 7.383165 9.493976 5.012689 8.081807 40 H 7.130662 6.480274 7.591212 2.756597 5.632991 41 H 3.363420 5.278924 4.253213 3.182830 4.521333 42 H 3.383811 7.967584 4.847917 6.933366 6.052493 43 H 2.132504 7.986130 4.103016 6.554082 4.562790 44 H 2.800205 5.158833 2.677572 3.644836 2.561070 45 H 4.099029 4.602613 3.783854 2.559401 3.028836 46 H 4.242144 7.415410 6.259490 2.653527 3.060121 47 H 4.428740 8.596349 6.840291 3.881581 2.514100 48 H 3.069367 7.887914 5.750507 3.754553 2.473934 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814961 10.099478 7.351495 5.456584 42 H 11.091055 12.233265 13.909951 11.582867 9.502743 43 H 9.723374 11.145014 13.113407 11.541147 9.239227 44 H 6.056212 7.087198 9.032638 8.286736 6.107792 45 H 4.864759 5.513130 7.318803 6.656029 4.598794 46 H 5.798913 6.885451 8.468982 6.399653 4.061948 47 H 5.351656 6.963039 8.869690 7.555579 5.164568 48 H 6.691885 8.110856 9.929653 8.105724 5.719946 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974879 4.514107 0.000000 45 H 4.571366 7.187004 6.069617 1.770110 0.000000 46 H 3.490838 6.387143 6.050601 4.763283 4.411686 47 H 4.893547 6.870056 5.983106 4.908921 4.829175 48 H 3.558014 5.131487 4.544754 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4496315811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000018 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2338 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2072 699. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000044 0.000000761 0.000000281 2 9 0.000000380 0.000001146 0.000000673 3 9 -0.000000369 0.000000388 -0.000000104 4 8 -0.000000167 -0.000000021 -0.000000088 5 7 0.000000692 -0.000000290 0.000000359 6 7 0.000000700 -0.000000529 0.000000072 7 7 0.000001212 -0.000000460 0.000000459 8 7 -0.000000268 -0.000000023 -0.000000162 9 7 -0.000000484 -0.000002053 -0.000001156 10 6 0.000000951 -0.000000850 0.000000321 11 6 0.000000798 -0.000000126 0.000000642 12 6 0.000000564 0.000000204 0.000000461 13 6 0.000000045 0.000000410 0.000000132 14 6 -0.000000229 0.000000764 0.000000184 15 6 -0.000000558 0.000000814 -0.000000041 16 6 -0.000000063 0.000000417 0.000000084 17 6 -0.000000058 0.000000212 0.000000038 18 6 -0.000000145 -0.000000004 -0.000000100 19 6 -0.000000312 -0.000001895 -0.000000879 20 6 -0.000000250 -0.000000515 -0.000000334 21 6 -0.000000098 -0.000000693 -0.000000377 22 6 -0.000000187 -0.000001068 -0.000000501 23 6 -0.000000403 -0.000001301 -0.000000787 24 6 -0.000000481 -0.000001171 -0.000000857 25 6 -0.000000471 -0.000000760 -0.000000569 26 6 0.000000046 0.000000573 0.000000227 27 6 -0.000000223 0.000000377 0.000000052 28 6 -0.000000209 0.000000561 0.000000151 29 6 -0.000000032 0.000000978 0.000000341 30 6 0.000000140 0.000001173 0.000000531 31 6 0.000000173 0.000000908 0.000000533 32 1 0.000001014 -0.000001143 0.000000166 33 1 0.000000920 0.000000208 0.000000609 34 1 -0.000000146 -0.000000216 -0.000000139 35 1 -0.000000074 0.000000854 0.000000360 36 1 -0.000000038 0.000000263 0.000000092 37 1 0.000000071 -0.000000499 -0.000000154 38 1 -0.000000029 -0.000001222 -0.000000512 39 1 -0.000000640 -0.000001368 -0.000000945 40 1 -0.000000543 -0.000000628 -0.000000592 41 1 -0.000000313 0.000000059 -0.000000172 42 1 -0.000000062 0.000001117 0.000000393 43 1 0.000000278 0.000001461 0.000000746 44 1 0.000000641 0.000000412 0.000000529 45 1 0.000000513 0.000000125 0.000000356 46 1 -0.000000819 0.000000536 -0.000000226 47 1 -0.000000805 0.000001076 -0.000000109 48 1 -0.000000619 0.000001036 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000053 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 19 64 DE= -3.37D-11 DEPred=-1.16D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00173 0.00286 0.00310 0.00464 0.00655 Eigenvalues --- 0.00857 0.01021 0.01352 0.01521 0.01651 Eigenvalues --- 0.01849 0.01953 0.02071 0.02126 0.02135 Eigenvalues --- 0.02177 0.02189 0.02217 0.02231 0.02237 Eigenvalues --- 0.02238 0.02244 0.02264 0.02270 0.02283 Eigenvalues --- 0.02296 0.02302 0.02308 0.02360 0.02475 Eigenvalues --- 0.02517 0.02683 0.02905 0.03415 0.04405 Eigenvalues --- 0.04816 0.04968 0.05164 0.05451 0.05540 Eigenvalues --- 0.05614 0.05994 0.06737 0.07107 0.07397 Eigenvalues --- 0.07545 0.08554 0.08596 0.09590 0.12737 Eigenvalues --- 0.15078 0.15531 0.15845 0.15975 0.15980 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16022 0.16087 0.16257 0.17286 0.17507 Eigenvalues --- 0.18839 0.19510 0.21242 0.22020 0.22139 Eigenvalues --- 0.22685 0.23066 0.23327 0.23531 0.23711 Eigenvalues --- 0.24130 0.24590 0.24892 0.24992 0.25004 Eigenvalues --- 0.25110 0.25359 0.25808 0.26533 0.27111 Eigenvalues --- 0.28509 0.29382 0.29630 0.30376 0.31354 Eigenvalues --- 0.33038 0.33479 0.34139 0.34541 0.34663 Eigenvalues --- 0.34709 0.34955 0.35015 0.35312 0.35489 Eigenvalues --- 0.35537 0.35573 0.35603 0.35621 0.35680 Eigenvalues --- 0.35960 0.36019 0.36118 0.36358 0.37314 Eigenvalues --- 0.39248 0.40583 0.40894 0.42726 0.42797 Eigenvalues --- 0.43483 0.44706 0.46045 0.46110 0.46873 Eigenvalues --- 0.47087 0.47330 0.47558 0.47845 0.48151 Eigenvalues --- 0.48592 0.49399 0.50041 0.51584 0.52423 Eigenvalues --- 0.52773 0.53453 0.54179 0.55793 0.60045 Eigenvalues --- 0.65453 0.67248 1.30533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.14162300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72905225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 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2.09435 A59 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.426771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978143 7.926395 6.673777 2 9 0 -1.988848 10.819414 2.821681 3 9 0 2.368136 9.375483 -0.054400 4 8 0 1.084409 8.418258 4.470425 5 7 0 1.125790 11.197731 5.089120 6 7 0 2.143738 10.918655 5.934796 7 7 0 2.701467 12.623898 4.566436 8 7 0 -0.492440 7.381498 6.490000 9 7 0 3.769491 4.254737 11.989888 10 6 0 3.060373 11.797140 5.582731 11 6 0 1.479479 12.213686 4.284235 12 6 0 -0.101776 10.427951 5.116088 13 6 0 -0.055055 9.191338 4.179920 14 6 0 -1.351279 8.339409 4.374013 15 6 0 -1.369252 7.118144 3.444023 16 6 0 -1.478490 7.879629 5.803451 17 6 0 -2.193913 7.228536 8.034208 18 6 0 -0.874603 7.012616 7.765492 19 6 0 2.985472 4.722471 11.278451 20 6 0 0.120965 6.429661 8.682219 21 6 0 -0.114480 6.371224 10.060150 22 6 0 0.818240 5.809935 10.914098 23 6 0 2.013902 5.301746 10.397131 24 6 0 2.264388 5.361707 9.023633 25 6 0 1.322408 5.922174 8.177882 26 6 0 0.070066 9.649267 2.730203 27 6 0 1.179228 9.294619 1.966527 28 6 0 1.283822 9.733953 0.658676 29 6 0 0.321189 10.524522 0.058043 30 6 0 -0.790605 10.885563 0.808435 31 6 0 -0.892531 10.445732 2.114783 32 1 0 4.019161 11.848567 6.079504 33 1 0 0.823910 12.619154 3.527247 34 1 0 0.912117 7.972852 5.323119 35 1 0 -2.207688 8.975055 4.140852 36 1 0 -2.744184 7.002709 8.934809 37 1 0 -1.027560 6.781976 10.475293 38 1 0 0.628911 5.770749 11.980348 39 1 0 3.191627 4.967488 8.624423 40 1 0 1.511123 5.963276 7.112423 41 1 0 1.954107 8.677032 2.399286 42 1 0 0.441628 10.846959 -0.968918 43 1 0 -1.578954 11.502599 0.394484 44 1 0 -0.929805 11.080972 4.841723 45 1 0 -0.239760 10.104697 6.147103 46 1 0 -0.487271 6.499175 3.616902 47 1 0 -2.260365 6.514500 3.627460 48 1 0 -1.377503 7.428155 2.397792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918018 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647689 4.234243 4.799820 0.000000 5 N 5.482248 3.871094 5.596410 2.847800 0.000000 6 N 5.977740 5.174901 6.188878 3.085214 1.352505 7 N 7.665858 5.319716 5.658218 4.506828 2.188586 8 N 2.551354 5.245481 7.415392 2.764056 4.375473 9 N 9.341984 12.661337 13.162473 9.004826 10.139769 10 C 7.255116 5.837291 6.174209 4.069213 2.084599 11 C 6.630322 4.014019 5.260120 3.820474 1.343540 12 C 4.117968 2.996429 5.825985 2.421318 1.449209 13 C 4.045224 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994437 5.875231 2.438870 3.849319 15 C 3.697716 3.804026 5.594874 2.960447 5.057134 16 C 1.734535 4.218265 7.165789 2.938627 4.278124 17 C 1.718370 6.333000 9.531383 4.986320 5.953863 18 C 2.540022 6.338337 8.789153 4.083016 5.355346 19 C 8.187360 11.551343 12.266423 7.976347 9.148510 20 C 3.984786 7.620180 9.489792 4.756254 6.054299 21 C 4.699643 8.700292 10.839422 6.072290 7.038791 22 C 6.072252 9.922793 11.637149 6.956659 7.940611 23 C 6.758155 10.190883 11.222981 6.760358 7.982879 24 C 6.291548 9.291974 9.926320 5.609506 7.129935 25 C 4.977346 7.977234 8.988290 4.475747 6.116422 26 C 5.273674 2.369966 3.620786 2.360646 3.012770 27 C 6.427594 3.618424 2.346101 2.654525 3.657223 28 C 7.590326 4.070281 1.346371 4.037357 4.668667 29 C 7.836056 3.613990 2.350091 4.948532 5.139292 30 C 6.924177 2.343784 3.605895 4.797233 4.700456 31 C 5.610816 1.356928 4.059894 3.683476 3.672302 32 H 8.043559 6.911492 6.816656 4.792590 3.126666 33 H 6.810157 3.412989 5.072892 4.313348 2.133313 34 H 4.118320 4.772390 5.745004 0.977321 3.240410 35 H 2.847629 2.278106 6.220824 3.355078 4.117229 36 H 2.453610 7.246248 10.609984 6.049185 6.882169 37 H 4.423347 8.706478 11.363603 6.572387 7.290177 38 H 6.768851 10.780671 12.682830 7.975947 8.785673 39 H 7.115210 9.734175 9.768855 5.796886 7.455332 40 H 4.919325 7.364940 7.983794 3.631690 5.625101 41 H 6.569765 4.507229 2.584536 2.261185 3.778260 42 H 8.867655 4.502956 2.590950 5.991512 6.106631 43 H 7.360468 2.554612 4.506179 5.763676 5.426619 44 H 4.183713 2.295768 6.144683 3.359310 2.073719 45 H 3.538520 3.824730 6.766942 2.721901 2.044206 46 H 4.193552 4.642368 5.468543 2.623273 5.181296 47 H 3.433467 4.388085 6.569958 3.939848 5.961137 48 H 4.592857 3.471896 4.882125 3.367064 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446253 6.433031 0.000000 9 N 9.149591 11.237934 7.628201 0.000000 10 C 1.317537 1.358380 5.739643 9.921812 0.000000 11 C 2.200613 1.319532 5.666031 11.312210 2.087780 12 C 2.439961 3.603120 3.364688 10.017205 3.477301 13 C 3.301198 4.419307 2.967034 9.999639 4.296972 14 C 4.615593 5.900731 2.476408 10.045316 5.734071 15 C 5.743600 6.938580 3.180586 10.374853 6.788862 16 C 4.730060 6.442852 1.300684 8.885558 5.999740 17 C 6.069574 8.068464 2.302822 7.749392 7.381694 18 C 5.264881 7.383002 1.381667 6.857042 6.568116 19 C 8.225318 10.371324 6.488109 1.157412 9.082829 20 C 5.638352 7.871927 2.467404 5.383559 6.859795 21 C 6.541958 8.786716 3.729541 4.825831 7.718000 22 C 7.255992 9.501023 4.874457 3.505118 8.324498 23 C 7.174883 9.385289 5.086530 2.591370 8.152526 24 C 6.358863 8.532119 4.254286 3.505622 7.340858 25 C 5.538126 7.736759 2.876151 4.827002 6.653612 26 C 4.022547 4.375437 4.426654 11.337040 4.657489 27 C 4.394876 4.490082 5.188093 11.514235 4.783121 28 C 5.475438 5.062815 6.534025 12.829525 5.626650 29 C 6.165489 5.513503 7.204905 13.912940 6.296416 30 C 5.906865 5.416544 6.681883 13.776328 6.201202 31 C 4.902560 4.865371 5.356503 12.553110 5.429403 32 H 2.098305 2.151006 6.362213 9.626070 1.081065 33 H 3.229541 2.145963 6.159848 12.257904 3.146822 34 H 3.250968 5.040493 1.919399 8.150753 4.394038 35 H 5.092223 6.131475 3.316624 10.936884 6.147816 36 H 6.944530 8.963011 3.345285 7.701482 8.241109 37 H 6.912696 9.107595 4.065507 5.629621 8.111734 38 H 8.083584 10.306659 5.830597 3.487353 9.119150 39 H 6.614269 8.679178 4.894441 3.488308 7.477517 40 H 5.132523 7.229305 2.532396 5.639946 6.226885 41 H 4.190546 4.564301 4.939427 10.715967 4.592736 42 H 7.110808 6.237350 8.277521 14.915184 7.119324 43 H 6.700335 6.081489 7.437695 14.683010 6.966205 44 H 3.266163 3.955065 4.073599 10.944273 4.121105 45 H 2.527581 4.182786 2.756309 9.188812 3.751500 46 H 5.641512 6.970072 3.005530 9.657350 6.672233 47 H 6.642026 7.926298 3.474389 10.554425 7.748524 48 H 6.090413 6.952464 4.187085 11.338890 6.994755 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391204 1.551710 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897947 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976870 2.526381 1.506942 2.481671 17 C 7.239325 4.809232 4.825230 3.916771 4.664981 18 C 6.686702 4.391027 4.274905 3.672837 4.350966 19 C 10.358831 8.947532 8.922148 8.919693 9.277992 20 C 7.392075 5.362204 5.284746 4.937133 5.489394 21 C 8.368767 6.395384 6.521784 6.142929 6.775357 22 C 9.241231 7.469231 7.585887 7.340147 7.892942 23 C 9.242727 7.657903 7.619922 7.538553 7.942967 24 C 8.368249 6.821618 6.596017 6.599903 6.886251 25 C 7.400559 5.630711 5.344954 5.240329 5.575374 26 C 3.313262 2.515617 1.525463 2.537334 2.997960 27 C 3.739369 3.584013 2.536381 3.621033 3.662620 28 C 4.396822 4.719115 3.806072 4.763638 4.651819 29 C 4.696340 5.076617 4.348426 5.118541 5.091745 30 C 4.358713 4.386316 3.844262 4.417081 4.634070 31 C 3.668599 3.103779 2.557277 3.122686 3.614829 32 H 3.131498 4.464128 5.221927 6.638111 7.639218 33 H 1.080373 2.860539 3.598401 4.874903 5.922669 34 H 4.402936 2.664273 1.930552 2.481558 3.076714 35 H 4.909633 2.738039 2.163824 1.091717 2.153292 36 H 8.162197 5.770376 5.884767 4.952557 5.661492 37 H 8.609177 6.547617 6.810471 6.305237 7.047590 38 H 10.072987 8.327154 8.544876 8.268948 8.870004 39 H 8.618356 7.278157 6.937972 7.076287 7.229348 40 H 6.860559 5.149769 4.633883 4.619334 4.804938 41 H 4.035621 3.830586 2.733478 3.865116 3.816585 42 H 5.526364 6.123574 5.431235 6.168406 6.054536 43 H 4.998983 5.062655 4.689747 5.088641 5.344822 44 H 2.720016 1.089653 2.184922 2.812927 4.225007 45 H 3.297559 1.089277 2.176729 2.737803 4.183526 46 H 6.080221 4.222730 2.784159 2.169376 1.091283 47 H 6.848249 4.710692 3.511989 2.171192 1.091842 48 H 5.884074 4.244454 2.834372 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542439 4.933605 3.763201 2.452100 2.418957 25 C 4.161079 3.753897 2.487164 3.717338 1.398343 26 C 3.869691 6.254440 5.761811 10.288123 6.767197 27 C 4.877258 7.243171 6.561535 10.529909 7.377562 28 C 6.126794 8.530547 7.910203 11.865504 8.754875 29 C 6.576018 8.989353 8.553839 12.909677 9.549052 30 C 5.870180 8.219180 7.962878 12.722567 9.092992 31 C 4.531502 6.861745 6.611893 11.479000 7.764485 32 H 6.786224 7.985477 7.083636 8.881375 7.164817 33 H 5.739796 7.647138 7.230556 11.274357 8.085648 34 H 2.440167 4.189444 3.174840 7.094348 3.780333 35 H 2.120360 4.267170 4.332008 9.797893 5.703128 36 H 3.489466 1.079296 2.205161 6.597053 2.932792 37 H 4.820196 2.742024 2.723897 4.581599 2.158321 38 H 6.858758 5.066113 4.644115 2.672999 3.401445 39 H 6.184532 5.870667 4.631904 2.673275 3.401507 40 H 3.784654 4.022172 2.686876 4.590108 2.148096 41 H 4.899686 7.145388 6.290314 9.774551 6.919996 42 H 7.639168 10.054618 9.629360 13.927618 10.618842 43 H 6.510986 8.775601 8.659551 13.611204 9.864633 44 H 3.387414 5.160541 5.010288 9.858570 6.122762 45 H 2.569723 3.956284 3.547277 8.105629 4.479155 46 H 2.769326 4.791366 4.198148 8.597439 5.102178 47 H 2.685115 4.464716 4.392239 9.448166 5.588248 48 H 3.436938 5.698734 5.407198 10.257797 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031671 9.070633 9.025587 7.924991 6.718392 27 C 8.702105 9.608972 9.365617 8.151570 7.069286 28 C 10.082207 10.990376 10.724503 9.489497 8.430279 29 C 10.838903 11.846025 11.706382 10.526750 9.387003 30 C 10.316522 11.422557 11.444971 10.360282 9.132842 31 C 8.963026 10.091843 10.173752 9.140331 7.882240 32 H 7.933083 8.371635 8.094679 7.336653 6.840892 33 H 9.088236 10.046446 10.107217 9.217146 8.168626 34 H 5.104760 5.995504 5.839035 4.726576 3.538827 35 H 6.797024 8.065425 8.393809 7.543030 6.170840 36 H 2.929251 4.246311 5.260327 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263452 9.056073 8.681109 7.414150 6.432765 42 H 11.915611 12.911991 12.743959 11.543895 10.425605 43 H 11.040869 12.198986 12.304964 11.266945 10.007015 44 H 7.076613 8.228804 8.539754 7.771822 6.543364 45 H 5.409848 6.502968 6.797799 6.086143 4.904889 46 H 6.455291 7.445030 7.325381 6.172374 4.940689 47 H 6.782687 7.941619 8.097442 7.135895 5.821809 48 H 7.837350 8.942449 8.944980 7.838070 6.554917 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625841 5.612882 6.429545 7.189303 7.200374 33 H 3.166037 3.689801 4.094460 4.083575 3.606097 34 H 3.200411 3.617336 4.999666 5.880581 5.636091 35 H 2.762727 4.037451 4.989201 5.046325 4.094285 36 H 7.308996 8.318832 9.600985 10.029789 9.215801 37 H 8.331421 9.142340 10.508217 11.151003 10.504462 38 H 10.045915 10.630010 12.013166 12.838785 12.368832 39 H 8.148928 8.191543 9.476921 10.606739 10.581657 40 H 5.904831 6.139074 7.478002 8.484408 8.322688 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740080 3.988211 4.920619 4.975763 4.040418 45 H 3.461014 4.488537 5.708028 6.129238 5.423519 46 H 3.319630 3.649036 4.727755 5.433462 5.217270 47 H 4.007836 4.724252 5.633811 5.956965 5.404932 48 H 2.671945 3.194769 3.927324 4.236445 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466195 0.000000 33 H 3.108856 4.161423 0.000000 34 H 4.434559 5.024639 4.982074 0.000000 35 H 2.827983 7.126647 4.779808 3.483583 0.000000 36 H 7.861030 8.796474 8.574234 5.230108 5.211526 37 H 9.129046 8.394206 9.261530 5.632534 6.806427 38 H 11.022687 9.124343 10.880883 7.017704 8.931493 39 H 9.437528 7.383135 9.493961 5.012683 8.081807 40 H 7.130664 6.480264 7.591210 2.756595 5.632992 41 H 3.363420 5.278929 4.253231 3.182831 4.521329 42 H 3.383811 7.967573 4.847919 6.933367 6.052492 43 H 2.132504 7.986115 4.103006 6.554082 4.562791 44 H 2.800200 5.158834 2.677568 3.644835 2.561072 45 H 4.099027 4.602614 3.783852 2.559401 3.028840 46 H 4.242159 7.415412 6.259504 2.653524 3.060121 47 H 4.428741 8.596350 6.840293 3.881584 2.514096 48 H 3.069375 7.887904 5.750509 3.754543 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814958 10.099474 7.351497 5.456589 42 H 11.091054 12.233257 13.909942 11.582870 9.502750 43 H 9.723371 11.145001 13.113391 11.541145 9.239231 44 H 6.056200 7.087174 9.032609 8.286718 6.107783 45 H 4.864749 5.513106 7.318774 6.656009 4.598783 46 H 5.798909 6.885450 8.468984 6.399658 4.061949 47 H 5.351671 6.963058 8.869714 7.555601 5.164585 48 H 6.691892 8.110859 9.929656 8.105724 5.719946 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974876 4.514100 0.000000 45 H 4.571369 7.187002 6.069613 1.770110 0.000000 46 H 3.490842 6.387161 6.050621 4.763285 4.411686 47 H 4.893540 6.870055 5.983109 4.908919 4.829178 48 H 3.557994 5.131490 4.544769 4.417726 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724522 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4504657288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000016 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2363 1277. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000063 0.000000736 0.000000304 2 9 0.000000255 0.000001096 0.000000620 3 9 -0.000000387 0.000000407 -0.000000064 4 8 -0.000000129 -0.000000013 -0.000000178 5 7 0.000000604 -0.000000259 0.000000341 6 7 0.000000788 -0.000000523 0.000000334 7 7 0.000001077 -0.000000635 0.000000534 8 7 -0.000000183 0.000000072 -0.000000228 9 7 -0.000000463 -0.000002254 -0.000001120 10 6 0.000000976 -0.000000683 0.000000183 11 6 0.000000923 -0.000000071 0.000000462 12 6 0.000000564 0.000000272 0.000000423 13 6 0.000000014 0.000000273 0.000000249 14 6 -0.000000118 0.000000633 0.000000093 15 6 -0.000000635 0.000000779 -0.000000072 16 6 -0.000000147 0.000000553 0.000000206 17 6 -0.000000044 0.000000315 0.000000048 18 6 -0.000000242 -0.000000099 -0.000000057 19 6 -0.000000563 -0.000001574 -0.000001130 20 6 -0.000000212 -0.000000469 -0.000000390 21 6 -0.000000050 -0.000000674 -0.000000274 22 6 -0.000000104 -0.000001152 -0.000000599 23 6 -0.000000306 -0.000001427 -0.000000706 24 6 -0.000000520 -0.000001159 -0.000000688 25 6 -0.000000361 -0.000000776 -0.000000543 26 6 0.000000112 0.000000593 0.000000224 27 6 -0.000000160 0.000000404 0.000000064 28 6 -0.000000211 0.000000607 0.000000088 29 6 -0.000000039 0.000000916 0.000000358 30 6 0.000000108 0.000001112 0.000000528 31 6 0.000000196 0.000000960 0.000000444 32 1 0.000000990 -0.000001176 0.000000174 33 1 0.000000950 0.000000199 0.000000646 34 1 -0.000000174 -0.000000115 -0.000000108 35 1 -0.000000044 0.000000905 0.000000396 36 1 -0.000000057 0.000000214 0.000000067 37 1 0.000000041 -0.000000513 -0.000000146 38 1 -0.000000079 -0.000001267 -0.000000538 39 1 -0.000000665 -0.000001366 -0.000000964 40 1 -0.000000518 -0.000000613 -0.000000601 41 1 -0.000000288 0.000000116 -0.000000125 42 1 -0.000000072 0.000001085 0.000000394 43 1 0.000000246 0.000001407 0.000000735 44 1 0.000000659 0.000000452 0.000000600 45 1 0.000000532 0.000000060 0.000000345 46 1 -0.000000788 0.000000567 -0.000000275 47 1 -0.000000775 0.000001079 -0.000000049 48 1 -0.000000637 0.000001006 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002254 RMS 0.000000623 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 0.000000094 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 19 65 DE= 1.41D-11 DEPred=-8.43D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00282 0.00310 0.00457 0.00655 Eigenvalues --- 0.00871 0.01027 0.01331 0.01548 0.01676 Eigenvalues --- 0.01849 0.01977 0.02101 0.02126 0.02141 Eigenvalues --- 0.02178 0.02190 0.02218 0.02231 0.02238 Eigenvalues --- 0.02240 0.02244 0.02264 0.02274 0.02286 Eigenvalues --- 0.02293 0.02300 0.02320 0.02362 0.02470 Eigenvalues --- 0.02522 0.02901 0.03284 0.03484 0.04368 Eigenvalues --- 0.04821 0.04975 0.05178 0.05432 0.05543 Eigenvalues --- 0.05615 0.05990 0.06768 0.07131 0.07301 Eigenvalues --- 0.07588 0.08539 0.08628 0.09613 0.12723 Eigenvalues --- 0.15122 0.15524 0.15839 0.15974 0.15984 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16022 0.16087 0.16276 0.17423 0.17570 Eigenvalues --- 0.18796 0.19474 0.21382 0.22009 0.22103 Eigenvalues --- 0.22835 0.23089 0.23244 0.23451 0.23698 Eigenvalues --- 0.24122 0.24592 0.24896 0.24993 0.25003 Eigenvalues --- 0.25220 0.25405 0.25801 0.26494 0.27037 Eigenvalues --- 0.28415 0.29351 0.29664 0.30437 0.31313 Eigenvalues --- 0.33036 0.33496 0.34149 0.34537 0.34679 Eigenvalues --- 0.34708 0.34942 0.34991 0.35262 0.35491 Eigenvalues --- 0.35534 0.35570 0.35601 0.35615 0.35682 Eigenvalues --- 0.35957 0.36002 0.36114 0.36358 0.37339 Eigenvalues --- 0.39088 0.40562 0.40860 0.42677 0.42789 Eigenvalues --- 0.43503 0.44739 0.45903 0.46111 0.46860 Eigenvalues --- 0.47098 0.47294 0.47451 0.47907 0.48142 Eigenvalues --- 0.48598 0.49433 0.49919 0.51568 0.52363 Eigenvalues --- 0.52766 0.53473 0.54233 0.55787 0.60043 Eigenvalues --- 0.65366 0.67247 1.30533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.83565759D-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= 1.90400229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 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0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000032 0.000004 NO Predicted change in Energy=-2.444784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926436 6.673798 2 9 0 -1.988859 10.819390 2.821660 3 9 0 2.368155 9.375480 -0.054386 4 8 0 1.084418 8.418286 4.470443 5 7 0 1.125776 11.197766 5.089106 6 7 0 2.143724 10.918709 5.934790 7 7 0 2.701448 12.623932 4.566405 8 7 0 -0.492432 7.381510 6.490012 9 7 0 3.769464 4.254641 11.989866 10 6 0 3.060355 11.797192 5.582713 11 6 0 1.479463 12.213710 4.284207 12 6 0 -0.101784 10.427977 5.116081 13 6 0 -0.055052 9.191354 4.179926 14 6 0 -1.351270 8.339418 4.374025 15 6 0 -1.369231 7.118143 3.444047 16 6 0 -1.478480 7.879650 5.803467 17 6 0 -2.193901 7.228571 8.034228 18 6 0 -0.874595 7.012633 7.765506 19 6 0 2.985453 4.722398 11.278436 20 6 0 0.120968 6.429660 8.682226 21 6 0 -0.114476 6.371211 10.060157 22 6 0 0.818237 5.809899 10.914097 23 6 0 2.013891 5.301700 10.397124 24 6 0 2.264377 5.361674 9.023626 25 6 0 1.322405 5.922163 8.177883 26 6 0 0.070071 9.649269 2.730204 27 6 0 1.179240 9.294626 1.966538 28 6 0 1.283833 9.733944 0.658681 29 6 0 0.321191 10.524492 0.058034 30 6 0 -0.790610 10.885528 0.808417 31 6 0 -0.892535 10.445714 2.114770 32 1 0 4.019141 11.848633 6.079488 33 1 0 0.823894 12.619163 3.527210 34 1 0 0.912125 7.972881 5.323136 35 1 0 -2.207683 8.975055 4.140856 36 1 0 -2.744172 7.002749 8.934831 37 1 0 -1.027551 6.781969 10.475306 38 1 0 0.628907 5.770702 11.980347 39 1 0 3.191610 4.967446 8.624412 40 1 0 1.511119 5.963274 7.112424 41 1 0 1.954126 8.677055 2.399307 42 1 0 0.441630 10.846917 -0.968932 43 1 0 -1.578967 11.502548 0.394454 44 1 0 -0.929818 11.080988 4.841708 45 1 0 -0.239767 10.104733 6.147099 46 1 0 -0.487248 6.499181 3.616935 47 1 0 -2.260342 6.514496 3.627487 48 1 0 -1.377481 7.428144 2.397812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647684 4.234243 4.799820 0.000000 5 N 5.482233 3.871103 5.596405 2.847800 0.000000 6 N 5.977725 5.174910 6.188874 3.085216 1.352506 7 N 7.665843 5.319726 5.658200 4.506823 2.188586 8 N 2.551354 5.245486 7.415391 2.764058 4.375494 9 N 9.341984 12.661368 13.162471 9.004840 10.139850 10 C 7.255101 5.837300 6.174198 4.069211 2.084599 11 C 6.630307 4.014029 5.260105 3.820469 1.343540 12 C 4.117954 2.996436 5.825983 2.421318 1.449209 13 C 4.045218 2.869669 4.882134 1.407275 2.499330 14 C 2.847136 2.994431 5.875233 2.438870 3.849318 15 C 3.697726 3.804016 5.594878 2.960448 5.057134 16 C 1.734535 4.218262 7.165790 2.938626 4.278125 17 C 1.718370 6.333000 9.531382 4.986317 5.953865 18 C 2.540022 6.338344 8.789151 4.083017 5.355365 19 C 8.187359 11.551371 12.266421 7.976359 9.148584 20 C 3.984786 7.620194 9.489789 4.756258 6.054336 21 C 4.699644 8.700313 10.839421 6.072295 7.038835 22 C 6.072253 9.922819 11.637149 6.956667 7.940668 23 C 6.758154 10.190907 11.222978 6.760368 7.982944 24 C 6.291547 9.291990 9.926314 5.609516 7.129996 25 C 4.977345 7.977245 8.988283 4.475755 6.116469 26 C 5.273671 2.369966 3.620786 2.360646 3.012769 27 C 6.427593 3.618425 2.346101 2.654525 3.657217 28 C 7.590325 4.070281 1.346371 4.037357 4.668664 29 C 7.836054 3.613990 2.350091 4.948532 5.139294 30 C 6.924172 2.343784 3.605894 4.797233 4.700461 31 C 5.610810 1.356928 4.059894 3.683476 3.672307 32 H 8.043544 6.911501 6.816645 4.792589 3.126666 33 H 6.810145 3.412999 5.072874 4.313343 2.133313 34 H 4.118314 4.772390 5.745002 0.977321 3.240417 35 H 2.847627 2.278099 6.220827 3.355078 4.117229 36 H 2.453610 7.246248 10.609984 6.049182 6.882170 37 H 4.423349 8.706502 11.363605 6.572391 7.290214 38 H 6.768852 10.780701 12.682831 7.975955 8.785733 39 H 7.115208 9.734190 9.768847 5.796897 7.455397 40 H 4.919323 7.364942 7.983785 3.631697 5.625141 41 H 6.569767 4.507229 2.584536 2.261185 3.778250 42 H 8.867653 4.502956 2.590950 5.991512 6.106634 43 H 7.360461 2.554612 4.506179 5.763676 5.426627 44 H 4.183697 2.295778 6.144682 3.359310 2.073719 45 H 3.538504 3.824736 6.766940 2.721900 2.044206 46 H 4.193561 4.642360 5.468548 2.623275 5.181297 47 H 3.433483 4.388072 6.569962 3.939849 5.961137 48 H 4.592867 3.471885 4.882129 3.367064 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446276 6.433050 0.000000 9 N 9.149687 11.238037 7.628202 0.000000 10 C 1.317537 1.358380 5.739664 9.921922 0.000000 11 C 2.200613 1.319532 5.666048 11.312297 2.087780 12 C 2.439961 3.603120 3.364707 10.017263 3.477301 13 C 3.301199 4.419304 2.967041 9.999661 4.296971 14 C 4.615594 5.900728 2.476407 10.045315 5.734070 15 C 5.743601 6.938575 3.180572 10.374818 6.788860 16 C 4.730062 6.442851 1.300684 8.885558 5.999741 17 C 6.069575 8.068467 2.302822 7.749391 7.381696 18 C 5.264902 7.383021 1.381667 6.857042 6.568137 19 C 8.225407 10.371416 6.488110 1.157412 9.082928 20 C 5.638396 7.871968 2.467404 5.383559 6.859838 21 C 6.542006 8.786766 3.729543 4.825831 7.718052 22 C 7.256056 9.501091 4.874458 3.505118 8.324568 23 C 7.174961 9.385367 5.086530 2.591370 8.152611 24 C 6.358939 8.532190 4.254285 3.505622 7.340938 25 C 5.538185 7.736811 2.876149 4.827002 6.653672 26 C 4.022547 4.375431 4.426658 11.337057 4.657487 27 C 4.394872 4.490067 5.188094 11.514244 4.783111 28 C 5.475437 5.062802 6.534025 12.829531 5.626643 29 C 6.165492 5.513499 7.204905 13.912952 6.296416 30 C 5.906871 5.416548 6.681884 13.776348 6.201207 31 C 4.902565 4.865373 5.356507 12.553132 5.429407 32 H 2.098305 2.151006 6.362233 9.626194 1.081065 33 H 3.229542 2.145963 6.159864 12.257984 3.146822 34 H 3.250978 5.040495 1.919401 8.150766 4.394044 35 H 5.092223 6.131473 3.316626 10.936890 6.147815 36 H 6.944531 8.963014 3.345285 7.701480 8.241111 37 H 6.912733 9.107638 4.065510 5.629621 8.111775 38 H 8.083650 10.306732 5.830599 3.487353 9.119224 39 H 6.614353 8.679255 4.894439 3.488307 7.477606 40 H 5.132577 7.229348 2.532392 5.639946 6.226937 41 H 4.190537 4.564279 4.939428 10.715970 4.592720 42 H 7.110812 6.237348 8.277521 14.915194 7.119325 43 H 6.700344 6.081498 7.437697 14.683032 6.966215 44 H 3.266163 3.955068 4.073616 10.944333 4.121106 45 H 2.527579 4.182786 2.756333 9.188876 3.751500 46 H 5.641515 6.970068 3.005512 9.657305 6.672233 47 H 6.642028 7.926294 3.474373 10.554378 7.748523 48 H 6.090414 6.952458 4.187073 11.338856 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391201 1.551710 0.000000 14 C 4.799088 2.544394 1.563218 0.000000 15 C 5.897942 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976871 2.526381 1.506942 2.481670 17 C 7.239328 4.809234 4.825229 3.916771 4.664979 18 C 6.686720 4.391043 4.274910 3.672836 4.350954 19 C 10.358910 8.947585 8.922168 8.919692 9.277959 20 C 7.392112 5.362234 5.284756 4.937131 5.489374 21 C 8.368813 6.395420 6.521798 6.142930 6.775339 22 C 9.241291 7.469276 7.585904 7.340148 7.892919 23 C 9.242795 7.657951 7.619940 7.538552 7.942938 24 C 8.368309 6.821661 6.596032 6.599899 6.886218 25 C 7.400604 5.630746 5.344965 5.240324 5.575345 26 C 3.313256 2.515617 1.525463 2.537334 2.997959 27 C 3.739355 3.584010 2.536381 3.621035 3.662624 28 C 4.396811 4.719113 3.806072 4.763638 4.651820 29 C 4.696337 5.076619 4.348426 5.118540 5.091741 30 C 4.358717 4.386320 3.844262 4.417078 4.634063 31 C 3.668602 3.103783 2.557277 3.122683 3.614822 32 H 3.131498 4.464128 5.221926 6.638110 7.639217 33 H 1.080373 2.860540 3.598396 4.874900 5.922663 34 H 4.402939 2.664278 1.930553 2.481556 3.076709 35 H 4.909631 2.738039 2.163824 1.091717 2.153292 36 H 8.162200 5.770377 5.884767 4.952556 5.661491 37 H 8.609218 6.547649 6.810484 6.305242 7.047578 38 H 10.073052 8.327201 8.544895 8.268951 8.869982 39 H 8.618420 7.278202 6.937987 7.076281 7.229312 40 H 6.860595 5.149797 4.633890 4.619325 4.804907 41 H 4.035602 3.830582 2.733478 3.865120 3.816594 42 H 5.526362 6.123576 5.431235 6.168405 6.054531 43 H 4.998991 5.062660 4.689747 5.088636 5.344811 44 H 2.720018 1.089653 2.184922 2.812926 4.225006 45 H 3.297560 1.089277 2.176729 2.737803 4.183527 46 H 6.080217 4.222731 2.784160 2.169376 1.091283 47 H 6.848245 4.710692 3.511989 2.171192 1.091842 48 H 5.884068 4.244453 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254440 5.761814 10.288138 6.767204 27 C 4.877259 7.243171 6.561536 10.529916 7.377564 28 C 6.126794 8.530547 7.910203 11.865509 8.754875 29 C 6.576017 8.989352 8.553840 12.909687 9.549054 30 C 5.870178 8.219179 7.962880 12.722584 9.092998 31 C 4.531500 6.861745 6.611897 11.479020 7.764493 32 H 6.786225 7.985479 7.083657 8.881486 7.164863 33 H 5.739796 7.647142 7.230574 11.274429 8.085682 34 H 2.440164 4.189441 3.174841 7.094359 3.780337 35 H 2.120359 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820199 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644114 2.672999 3.401445 39 H 6.184529 5.870667 4.631904 2.673274 3.401507 40 H 3.784649 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290314 9.774553 6.919995 42 H 7.639167 10.054617 9.629360 13.927626 10.618843 43 H 6.510983 8.775600 8.659554 13.611224 9.864641 44 H 3.387414 5.160543 5.010305 9.858625 6.122793 45 H 2.569725 3.956287 3.547299 8.105689 4.479192 46 H 2.769324 4.791362 4.198132 8.597396 5.102151 47 H 2.685115 4.464715 4.392225 9.448122 5.588222 48 H 3.436938 5.698733 5.407188 10.257765 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031683 9.070646 9.025600 7.925000 6.718397 27 C 8.702110 9.608978 9.365622 8.151573 7.069286 28 C 10.082211 10.990381 10.724507 9.489496 8.430276 29 C 10.838911 11.846035 11.706390 10.526752 9.387002 30 C 10.316536 11.422573 11.444984 10.360289 9.132845 31 C 8.963041 10.091862 10.173769 9.140342 7.882246 32 H 7.933137 8.371711 8.094772 7.336742 6.840957 33 H 9.088280 10.046503 10.107279 9.217198 8.168665 34 H 5.104764 5.995511 5.839045 4.726586 3.538835 35 H 6.797031 8.065432 8.393814 7.543030 6.170839 36 H 2.929249 4.246309 5.260326 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056074 8.681110 7.414150 6.432763 42 H 11.915619 12.912000 12.743965 11.543895 10.425602 43 H 11.040885 12.199005 12.304980 11.266953 10.007018 44 H 7.076651 8.228851 8.539803 7.771865 6.543397 45 H 5.409889 6.503018 6.797853 6.086194 4.904931 46 H 6.455265 7.444997 7.325341 6.172332 4.940652 47 H 6.782663 7.941587 8.097402 7.135854 5.821773 48 H 7.837334 8.942427 8.944951 7.838038 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625839 5.612873 6.429538 7.189304 7.200380 33 H 3.166029 3.689785 4.094446 4.083569 3.606099 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762728 4.037454 4.989203 5.046325 4.094283 36 H 7.308996 8.318832 9.600985 10.029788 9.215801 37 H 8.331433 9.142347 10.508224 11.151015 10.504479 38 H 10.045931 10.630018 12.013174 12.838799 12.368852 39 H 8.148936 8.191545 9.476919 10.606738 10.581661 40 H 5.904831 6.139071 7.477995 8.484401 8.322683 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988210 4.920619 4.975766 4.040423 45 H 3.461014 4.488535 5.708027 6.129240 5.423522 46 H 3.319631 3.649041 4.727757 5.433459 5.217264 47 H 4.007835 4.724257 5.633812 5.956960 5.404923 48 H 2.671944 3.194773 3.927325 4.236440 3.850208 31 32 33 34 35 31 C 0.000000 32 H 6.466199 0.000000 33 H 3.108858 4.161423 0.000000 34 H 4.434559 5.024646 4.982075 0.000000 35 H 2.827981 7.126646 4.779806 3.483582 0.000000 36 H 7.861030 8.796475 8.574239 5.230105 5.211526 37 H 9.129064 8.394247 9.261572 5.632536 6.806437 38 H 11.022710 9.124421 10.880945 7.017711 8.931503 39 H 9.437536 7.383236 9.494015 5.012695 8.081805 40 H 7.130663 6.480322 7.591238 2.756604 5.632986 41 H 3.363420 5.278913 4.253211 3.182830 4.521333 42 H 3.383811 7.967574 4.847914 6.933366 6.052492 43 H 2.132504 7.986125 4.103014 6.554082 4.562788 44 H 2.800206 5.158834 2.677573 3.644839 2.561071 45 H 4.099030 4.602613 3.783854 2.559406 3.028841 46 H 4.242154 7.415412 6.259498 2.653518 3.060121 47 H 4.428733 8.596350 6.840287 3.881580 2.514095 48 H 3.069367 7.887901 5.750502 3.754538 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814959 10.099477 7.351496 5.456586 42 H 11.091053 12.233268 13.909955 11.582867 9.502740 43 H 9.723370 11.145021 13.113416 11.541151 9.239226 44 H 6.056201 7.087210 9.032659 8.286761 6.107808 45 H 4.864751 5.513142 7.318825 6.656060 4.598819 46 H 5.798905 6.885430 8.468952 6.399612 4.061910 47 H 5.351671 6.963041 8.869683 7.555555 5.164547 48 H 6.691892 8.110850 9.929637 8.105687 5.719914 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478990 5.974880 4.514108 0.000000 45 H 4.571365 7.187004 6.069618 1.770110 0.000000 46 H 3.490853 6.387158 6.050612 4.763285 4.411687 47 H 4.893550 6.870050 5.983096 4.908918 4.829179 48 H 3.558003 5.131484 4.544756 4.417725 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493036187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000043 0.000012 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 891. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 1486. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000034 0.000000715 0.000000252 2 9 0.000000363 0.000001158 0.000000689 3 9 -0.000000421 0.000000408 -0.000000038 4 8 -0.000000162 0.000000059 -0.000000132 5 7 0.000000863 -0.000000395 0.000000492 6 7 0.000000601 -0.000000622 0.000000025 7 7 0.000001110 -0.000000492 0.000000522 8 7 -0.000000146 -0.000000012 -0.000000066 9 7 -0.000000384 -0.000002122 -0.000001079 10 6 0.000000995 -0.000000712 0.000000259 11 6 0.000000815 -0.000000027 0.000000525 12 6 0.000000545 0.000000388 0.000000427 13 6 0.000000085 0.000000141 0.000000218 14 6 -0.000000190 0.000000828 0.000000133 15 6 -0.000000648 0.000000758 -0.000000078 16 6 -0.000000266 0.000000459 0.000000068 17 6 -0.000000014 0.000000201 0.000000074 18 6 -0.000000176 -0.000000012 -0.000000151 19 6 -0.000000523 -0.000001779 -0.000001025 20 6 -0.000000273 -0.000000521 -0.000000367 21 6 -0.000000111 -0.000000695 -0.000000272 22 6 -0.000000257 -0.000001064 -0.000000456 23 6 -0.000000262 -0.000001367 -0.000000780 24 6 -0.000000446 -0.000001206 -0.000000813 25 6 -0.000000442 -0.000000748 -0.000000609 26 6 0.000000021 0.000000576 0.000000187 27 6 -0.000000252 0.000000384 0.000000099 28 6 -0.000000085 0.000000562 -0.000000026 29 6 -0.000000082 0.000000959 0.000000416 30 6 0.000000109 0.000001151 0.000000593 31 6 0.000000199 0.000000944 0.000000398 32 1 0.000001014 -0.000001175 0.000000179 33 1 0.000000919 0.000000191 0.000000665 34 1 -0.000000188 -0.000000180 -0.000000195 35 1 0.000000006 0.000000904 0.000000381 36 1 -0.000000045 0.000000290 0.000000077 37 1 0.000000102 -0.000000496 -0.000000164 38 1 -0.000000039 -0.000001218 -0.000000515 39 1 -0.000000643 -0.000001352 -0.000000954 40 1 -0.000000536 -0.000000621 -0.000000564 41 1 -0.000000299 0.000000044 -0.000000147 42 1 -0.000000052 0.000001110 0.000000383 43 1 0.000000296 0.000001445 0.000000749 44 1 0.000000658 0.000000432 0.000000606 45 1 0.000000467 0.000000042 0.000000330 46 1 -0.000000771 0.000000553 -0.000000257 47 1 -0.000000761 0.000001082 -0.000000064 48 1 -0.000000661 0.000001032 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000625 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 0.000000047 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 19 66 DE= 1.18D-11 DEPred=-2.44D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00293 0.00320 0.00452 0.00686 Eigenvalues --- 0.00859 0.01025 0.01342 0.01561 0.01661 Eigenvalues --- 0.01851 0.01975 0.02066 0.02126 0.02140 Eigenvalues --- 0.02178 0.02190 0.02218 0.02231 0.02238 Eigenvalues --- 0.02239 0.02242 0.02264 0.02270 0.02284 Eigenvalues --- 0.02296 0.02300 0.02316 0.02357 0.02472 Eigenvalues --- 0.02520 0.02901 0.03069 0.03424 0.04377 Eigenvalues --- 0.04827 0.04975 0.05164 0.05452 0.05550 Eigenvalues --- 0.05615 0.05985 0.06750 0.07104 0.07364 Eigenvalues --- 0.07572 0.08530 0.08544 0.09611 0.12782 Eigenvalues --- 0.15136 0.15462 0.15833 0.15974 0.15988 Eigenvalues --- 0.15999 0.15999 0.16003 0.16006 0.16009 Eigenvalues --- 0.16022 0.16085 0.16258 0.17326 0.17563 Eigenvalues --- 0.18840 0.19481 0.21344 0.22018 0.22063 Eigenvalues --- 0.22686 0.23063 0.23288 0.23469 0.23702 Eigenvalues --- 0.24130 0.24594 0.24902 0.24992 0.25007 Eigenvalues --- 0.25150 0.25415 0.25800 0.26503 0.26808 Eigenvalues --- 0.28431 0.29379 0.29645 0.30455 0.31336 Eigenvalues --- 0.33040 0.33372 0.34097 0.34541 0.34668 Eigenvalues --- 0.34712 0.34943 0.34969 0.35252 0.35489 Eigenvalues --- 0.35533 0.35572 0.35599 0.35615 0.35677 Eigenvalues --- 0.35950 0.35982 0.36115 0.36327 0.37394 Eigenvalues --- 0.39075 0.40572 0.40778 0.42688 0.42790 Eigenvalues --- 0.43495 0.44815 0.45897 0.46111 0.46854 Eigenvalues --- 0.47064 0.47312 0.47487 0.47932 0.48135 Eigenvalues --- 0.48602 0.49205 0.49878 0.51518 0.52389 Eigenvalues --- 0.52770 0.53462 0.54194 0.55803 0.60098 Eigenvalues --- 0.65533 0.67250 1.30600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.63836137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21819003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 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0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000016 0.000004 NO Predicted change in Energy=-9.880614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926424 6.673790 2 9 0 -1.988849 10.819403 2.821673 3 9 0 2.368147 9.375477 -0.054394 4 8 0 1.084416 8.418269 4.470433 5 7 0 1.125785 11.197752 5.089107 6 7 0 2.143745 10.918681 5.934770 7 7 0 2.701441 12.623938 4.566414 8 7 0 -0.492435 7.381503 6.490008 9 7 0 3.769470 4.254675 11.989879 10 6 0 3.060367 11.797177 5.582699 11 6 0 1.479454 12.213716 4.284225 12 6 0 -0.101775 10.427962 5.116085 13 6 0 -0.055050 9.191344 4.179924 14 6 0 -1.351272 8.339413 4.374020 15 6 0 -1.369239 7.118142 3.444038 16 6 0 -1.478483 7.879641 5.803461 17 6 0 -2.193906 7.228560 8.034221 18 6 0 -0.874598 7.012627 7.765501 19 6 0 2.985456 4.722424 11.278446 20 6 0 0.120966 6.429659 8.682225 21 6 0 -0.114483 6.371210 10.060155 22 6 0 0.818232 5.809905 10.914099 23 6 0 2.013892 5.301716 10.397129 24 6 0 2.264382 5.361691 9.023633 25 6 0 1.322408 5.922172 8.177886 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179237 9.294620 1.966533 28 6 0 1.283830 9.733945 0.658678 29 6 0 0.321192 10.524504 0.058039 30 6 0 -0.790605 10.885544 0.808427 31 6 0 -0.892530 10.445722 2.114778 32 1 0 4.019160 11.848610 6.079461 33 1 0 0.823873 12.619182 3.527246 34 1 0 0.912123 7.972863 5.323126 35 1 0 -2.207683 8.975054 4.140854 36 1 0 -2.744177 7.002739 8.934824 37 1 0 -1.027562 6.781961 10.475301 38 1 0 0.628899 5.770708 11.980348 39 1 0 3.191620 4.967471 8.624422 40 1 0 1.511126 5.963284 7.112428 41 1 0 1.954119 8.677040 2.399296 42 1 0 0.441630 10.846934 -0.968925 43 1 0 -1.578958 11.502572 0.394470 44 1 0 -0.929810 11.080975 4.841719 45 1 0 -0.239753 10.104713 6.147102 46 1 0 -0.487259 6.499175 3.616924 47 1 0 -2.260353 6.514498 3.627476 48 1 0 -1.377487 7.428146 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918010 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647687 4.234243 4.799820 0.000000 5 N 5.482239 3.871091 5.596405 2.847806 0.000000 6 N 5.977741 5.174898 6.188854 3.085211 1.352505 7 N 7.665848 5.319708 5.658219 4.506843 2.188586 8 N 2.551354 5.245483 7.415393 2.764059 4.375490 9 N 9.341984 12.661354 13.162478 9.004837 10.139825 10 C 7.255114 5.837284 6.174189 4.069218 2.084599 11 C 6.630307 4.014012 5.260132 3.820491 1.343540 12 C 4.117957 2.996432 5.825984 2.421319 1.449209 13 C 4.045220 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994435 5.875232 2.438870 3.849319 15 C 3.697723 3.804023 5.594877 2.960446 5.057135 16 C 1.734535 4.218263 7.165790 2.938628 4.278127 17 C 1.718370 6.332998 9.531383 4.986319 5.953866 18 C 2.540022 6.338339 8.789154 4.083018 5.355361 19 C 8.187359 11.551359 12.266427 7.976356 9.148561 20 C 3.984786 7.620187 9.489793 4.756259 6.054326 21 C 4.699643 8.700305 10.839426 6.072297 7.038827 22 C 6.072252 9.922809 11.637155 6.956669 7.940656 23 C 6.758155 10.190896 11.222984 6.760367 7.982924 24 C 6.291548 9.291981 9.926320 5.609511 7.129973 25 C 4.977346 7.977237 8.988288 4.475751 6.116450 26 C 5.273672 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654525 3.657218 28 C 7.590325 4.070281 1.346371 4.037357 4.668662 29 C 7.836053 3.613990 2.350091 4.948532 5.139288 30 C 6.924172 2.343784 3.605895 4.797233 4.700452 31 C 5.610811 1.356928 4.059894 3.683476 3.672298 32 H 8.043561 6.911485 6.816628 4.792592 3.126666 33 H 6.810137 3.412981 5.072923 4.313370 2.133313 34 H 4.118318 4.772390 5.745002 0.977321 3.240421 35 H 2.847628 2.278103 6.220825 3.355078 4.117229 36 H 2.453610 7.246245 10.609985 6.049184 6.882171 37 H 4.423347 8.706494 11.363610 6.572396 7.290212 38 H 6.768851 10.780690 12.682837 7.975957 8.785722 39 H 7.115209 9.734180 9.768852 5.796890 7.455369 40 H 4.919325 7.364937 7.983788 3.631689 5.625119 41 H 6.569767 4.507229 2.584536 2.261185 3.778255 42 H 8.867652 4.502956 2.590950 5.991512 6.106627 43 H 7.360461 2.554612 4.506179 5.763676 5.426616 44 H 4.183695 2.295773 6.144686 3.359310 2.073718 45 H 3.538512 3.824735 6.766940 2.721900 2.044207 46 H 4.193558 4.642367 5.468549 2.623273 5.181299 47 H 3.433478 4.388080 6.569960 3.939847 5.961137 48 H 4.592864 3.471895 4.882125 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446275 6.433053 0.000000 9 N 9.149661 11.238019 7.628202 0.000000 10 C 1.317537 1.358380 5.739668 9.921901 0.000000 11 C 2.200613 1.319532 5.666048 11.312277 2.087780 12 C 2.439962 3.603120 3.364697 10.017237 3.477301 13 C 3.301193 4.419312 2.967039 9.999652 4.296971 14 C 4.615594 5.900733 2.476408 10.045316 5.734073 15 C 5.743597 6.938585 3.180578 10.374833 6.788862 16 C 4.730068 6.442857 1.300684 8.885558 5.999748 17 C 6.069588 8.068470 2.302822 7.749391 7.381707 18 C 5.264906 7.383023 1.381667 6.857042 6.568143 19 C 8.225385 10.371401 6.488110 1.157412 9.082911 20 C 5.638392 7.871965 2.467405 5.383559 6.859839 21 C 6.542009 8.786764 3.729543 4.825830 7.718057 22 C 7.256052 9.501085 4.874459 3.505118 8.324567 23 C 7.174943 9.385356 5.086530 2.591370 8.152599 24 C 6.358913 8.532178 4.254285 3.505622 7.340920 25 C 5.538165 7.736803 2.876149 4.827002 6.653659 26 C 4.022534 4.375436 4.426657 11.337052 4.657479 27 C 4.394856 4.490084 5.188095 11.514244 4.783106 28 C 5.475418 5.062814 6.534027 12.829533 5.626633 29 C 6.165473 5.513498 7.204906 13.912950 6.296400 30 C 5.906853 5.416537 6.681884 13.776341 6.201189 31 C 4.902550 4.865365 5.356506 12.553124 5.429392 32 H 2.098305 2.151006 6.362239 9.626174 1.081065 33 H 3.229542 2.145963 6.159862 12.257964 3.146822 34 H 3.250976 5.040513 1.919401 8.150763 4.394054 35 H 5.092224 6.131472 3.316625 10.936888 6.147816 36 H 6.944545 8.963015 3.345285 7.701481 8.241123 37 H 6.912746 9.107640 4.065510 5.629621 8.111788 38 H 8.083650 10.306726 5.830600 3.487353 9.119226 39 H 6.614316 8.679239 4.894439 3.488307 7.477579 40 H 5.132548 7.229339 2.532392 5.639946 6.226919 41 H 4.190524 4.564306 4.939430 10.715974 4.592722 42 H 7.110792 6.237345 8.277522 14.915193 7.119307 43 H 6.700326 6.081480 7.437696 14.683024 6.966193 44 H 3.266166 3.955062 4.073603 10.944304 4.121105 45 H 2.527587 4.182785 2.756321 9.188844 3.751503 46 H 5.641510 6.970084 3.005518 9.657323 6.672237 47 H 6.642026 7.926302 3.474381 10.554399 7.748526 48 H 6.090405 6.952465 4.187078 11.338870 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481671 17 C 7.239324 4.809230 4.825229 3.916771 4.664981 18 C 6.686717 4.391034 4.274908 3.672836 4.350959 19 C 10.358891 8.947561 8.922160 8.919693 9.277973 20 C 7.392104 5.362219 5.284752 4.937132 5.489383 21 C 8.368804 6.395406 6.521795 6.142931 6.775346 22 C 9.241279 7.469259 7.585899 7.340149 7.892928 23 C 9.242779 7.657929 7.619933 7.538553 7.942950 24 C 8.368294 6.821637 6.596024 6.599900 6.886233 25 C 7.400593 5.630725 5.344958 5.240326 5.575358 26 C 3.313267 2.515617 1.525463 2.537334 2.997961 27 C 3.739378 3.584012 2.536381 3.621034 3.662623 28 C 4.396831 4.719114 3.806072 4.763638 4.651821 29 C 4.696345 5.076619 4.348426 5.118540 5.091744 30 C 4.358714 4.386319 3.844262 4.417079 4.634068 31 C 3.668598 3.103781 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221924 6.638112 7.639217 33 H 1.080374 2.860538 3.598411 4.874905 5.922678 34 H 4.402955 2.664277 1.930553 2.481556 3.076708 35 H 4.909629 2.738040 2.163824 1.091717 2.153292 36 H 8.162194 5.770373 5.884766 4.952556 5.661493 37 H 8.609211 6.547640 6.810483 6.305242 7.047582 38 H 10.073039 8.327185 8.544891 8.268951 8.869990 39 H 8.618404 7.278176 6.937978 7.076282 7.229329 40 H 6.860585 5.149775 4.633881 4.619327 4.804922 41 H 4.035634 3.830584 2.733478 3.865118 3.816590 42 H 5.526370 6.123576 5.431235 6.168405 6.054534 43 H 4.998980 5.062658 4.689747 5.088638 5.344818 44 H 2.720010 1.089653 2.184922 2.812923 4.225004 45 H 3.297557 1.089277 2.176729 2.737805 4.183527 46 H 6.080233 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244453 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254439 5.761813 10.288134 6.767202 27 C 4.877259 7.243172 6.561537 10.529916 7.377565 28 C 6.126794 8.530547 7.910204 11.865511 8.754877 29 C 6.576018 8.989352 8.553840 12.909686 9.549054 30 C 5.870179 8.219178 7.962879 12.722578 9.092996 31 C 4.531501 6.861743 6.611894 11.479013 7.764490 32 H 6.786234 7.985495 7.083667 8.881471 7.164868 33 H 5.739795 7.647131 7.230565 11.274411 8.085671 34 H 2.440166 4.189444 3.174842 7.094357 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581598 2.158321 38 H 6.858760 5.066111 4.644115 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673275 3.401507 40 H 3.784650 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774557 6.919998 42 H 7.639167 10.054617 9.629360 13.927627 10.618844 43 H 6.510984 8.775599 8.659552 13.611217 9.864637 44 H 3.387407 5.160533 5.010290 9.858597 6.122773 45 H 2.569725 3.956284 3.547287 8.105659 4.479172 46 H 2.769324 4.791363 4.198138 8.597413 5.102161 47 H 2.685116 4.464718 4.392232 9.448142 5.588235 48 H 3.436938 5.698734 5.407192 10.257777 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070644 9.025596 7.924996 6.718394 27 C 8.702112 9.608980 9.365623 8.151573 7.069287 28 C 10.082214 10.990384 10.724509 9.489498 8.430278 29 C 10.838911 11.846035 11.706389 10.526752 9.387002 30 C 10.316532 11.422569 11.444980 10.360286 9.132843 31 C 8.963037 10.091856 10.173762 9.140337 7.882242 32 H 7.933148 8.371716 8.094763 7.336724 6.840945 33 H 9.088265 10.046486 10.107263 9.217186 8.168655 34 H 5.104768 5.995513 5.839043 4.726582 3.538830 35 H 6.797030 8.065431 8.393813 7.543029 6.170839 36 H 2.929247 4.246309 5.260327 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263458 9.056080 8.681114 7.414152 6.432765 42 H 11.915619 12.912000 12.743965 11.543896 10.425603 43 H 11.040880 12.198999 12.304974 11.266949 10.007015 44 H 7.076632 8.228828 8.539777 7.771839 6.543374 45 H 5.409872 6.502996 6.797826 6.086163 4.904903 46 H 6.455274 7.445009 7.325357 6.172350 4.940668 47 H 6.782673 7.941600 8.097421 7.135875 5.821792 48 H 7.837340 8.942436 8.944963 7.838052 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612862 6.429521 7.189281 7.200358 33 H 3.166053 3.689827 4.094489 4.083597 3.606109 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308995 8.318833 9.600985 10.029787 9.215799 37 H 8.331432 9.142349 10.508227 11.151014 10.504475 38 H 10.045928 10.630020 12.013176 12.838798 12.368847 39 H 8.148931 8.191544 9.476920 10.606738 10.581658 40 H 5.904828 6.139070 7.477997 8.484402 8.322682 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988213 4.920622 4.975768 4.040424 45 H 3.461014 4.488535 5.708027 6.129240 5.423522 46 H 3.319634 3.649043 4.727760 5.433464 5.217271 47 H 4.007836 4.724255 5.633811 5.956962 5.404927 48 H 2.671945 3.194770 3.927324 4.236442 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108864 4.161424 0.000000 34 H 4.434558 5.024653 4.982094 0.000000 35 H 2.827981 7.126647 4.779802 3.483582 0.000000 36 H 7.861028 8.796493 8.574223 5.230108 5.211526 37 H 9.129060 8.394268 9.261556 5.632542 6.806435 38 H 11.022703 9.124430 10.880926 7.017714 8.931500 39 H 9.437530 7.383206 9.494004 5.012687 8.081805 40 H 7.130660 6.480303 7.591233 2.756594 5.632987 41 H 3.363420 5.278908 4.253259 3.182830 4.521331 42 H 3.383811 7.967549 4.847941 6.933366 6.052490 43 H 2.132504 7.986100 4.103011 6.554082 4.562788 44 H 2.800205 5.158835 2.677559 3.644837 2.561069 45 H 4.099030 4.602619 3.783847 2.559403 3.028846 46 H 4.242161 7.415414 6.259521 2.653517 3.060121 47 H 4.428738 8.596352 6.840297 3.881580 2.514094 48 H 3.069373 7.887896 5.750520 3.754536 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814965 10.099482 7.351497 5.456586 42 H 11.091052 12.233268 13.909954 11.582868 9.502743 43 H 9.723367 11.145015 13.113408 11.541147 9.239225 44 H 6.056190 7.087194 9.032637 8.286733 6.107785 45 H 4.864748 5.513132 7.318806 6.656027 4.598789 46 H 5.798907 6.885436 8.468963 6.399633 4.061929 47 H 5.351673 6.963047 8.869695 7.555579 5.164569 48 H 6.691893 8.110854 9.929644 8.105703 5.719928 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974882 4.514107 0.000000 45 H 4.571365 7.187004 6.069617 1.770110 0.000000 46 H 3.490851 6.387163 6.050620 4.763284 4.411686 47 H 4.893546 6.870052 5.983102 4.908915 4.829180 48 H 3.557996 5.131487 4.544765 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494726588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000012 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3132 1531. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000008 0.000000723 0.000000272 2 9 0.000000210 0.000001144 0.000000679 3 9 -0.000000388 0.000000406 -0.000000080 4 8 -0.000000170 -0.000000027 -0.000000088 5 7 0.000000571 -0.000000156 0.000000304 6 7 0.000000771 -0.000000518 0.000000449 7 7 0.000001040 -0.000000652 0.000000413 8 7 -0.000000181 0.000000020 -0.000000245 9 7 -0.000000596 -0.000002094 -0.000001252 10 6 0.000000997 -0.000000709 0.000000238 11 6 0.000000954 -0.000000081 0.000000439 12 6 0.000000455 0.000000201 0.000000371 13 6 0.000000048 0.000000320 0.000000176 14 6 -0.000000103 0.000000660 0.000000133 15 6 -0.000000668 0.000000798 -0.000000084 16 6 -0.000000210 0.000000541 0.000000130 17 6 -0.000000103 0.000000290 0.000000073 18 6 -0.000000194 -0.000000088 -0.000000021 19 6 -0.000000109 -0.000001919 -0.000000708 20 6 -0.000000191 -0.000000523 -0.000000364 21 6 -0.000000059 -0.000000674 -0.000000319 22 6 -0.000000293 -0.000001024 -0.000000520 23 6 -0.000000478 -0.000001293 -0.000000805 24 6 -0.000000519 -0.000001156 -0.000000951 25 6 -0.000000458 -0.000000768 -0.000000571 26 6 0.000000096 0.000000527 0.000000208 27 6 -0.000000253 0.000000400 0.000000088 28 6 -0.000000255 0.000000609 0.000000117 29 6 0.000000014 0.000000930 0.000000360 30 6 0.000000116 0.000001143 0.000000527 31 6 0.000000345 0.000000852 0.000000425 32 1 0.000000989 -0.000001159 0.000000183 33 1 0.000000995 0.000000171 0.000000679 34 1 -0.000000137 -0.000000090 -0.000000164 35 1 -0.000000027 0.000000941 0.000000390 36 1 -0.000000040 0.000000242 0.000000077 37 1 0.000000073 -0.000000486 -0.000000145 38 1 -0.000000033 -0.000001239 -0.000000510 39 1 -0.000000618 -0.000001404 -0.000000953 40 1 -0.000000524 -0.000000640 -0.000000585 41 1 -0.000000307 0.000000111 -0.000000142 42 1 -0.000000074 0.000001099 0.000000403 43 1 0.000000241 0.000001434 0.000000729 44 1 0.000000694 0.000000461 0.000000650 45 1 0.000000563 0.000000033 0.000000324 46 1 -0.000000787 0.000000575 -0.000000266 47 1 -0.000000762 0.000001064 -0.000000064 48 1 -0.000000643 0.000001006 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000625 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 0.000000064 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 19 67 DE= -5.00D-12 DEPred=-9.88D-12 R= 5.06D-01 Trust test= 5.06D-01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00267 0.00325 0.00450 0.00655 Eigenvalues --- 0.00866 0.01017 0.01346 0.01539 0.01670 Eigenvalues --- 0.01849 0.01980 0.02105 0.02126 0.02139 Eigenvalues --- 0.02178 0.02190 0.02218 0.02231 0.02237 Eigenvalues --- 0.02241 0.02246 0.02264 0.02276 0.02287 Eigenvalues --- 0.02290 0.02300 0.02314 0.02355 0.02471 Eigenvalues --- 0.02518 0.02898 0.03318 0.03450 0.04371 Eigenvalues --- 0.04851 0.04980 0.05169 0.05435 0.05547 Eigenvalues --- 0.05613 0.05983 0.06752 0.07086 0.07221 Eigenvalues --- 0.07444 0.08549 0.08714 0.09594 0.12707 Eigenvalues --- 0.15111 0.15626 0.15832 0.15974 0.15987 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16085 0.16273 0.17440 0.17537 Eigenvalues --- 0.18840 0.19488 0.21390 0.22017 0.22177 Eigenvalues --- 0.22752 0.23065 0.23293 0.23468 0.23709 Eigenvalues --- 0.24124 0.24582 0.24891 0.24997 0.25014 Eigenvalues --- 0.25215 0.25402 0.25802 0.26553 0.27236 Eigenvalues --- 0.28455 0.29366 0.29648 0.30406 0.31339 Eigenvalues --- 0.33019 0.33465 0.34131 0.34544 0.34665 Eigenvalues --- 0.34711 0.34974 0.35040 0.35272 0.35489 Eigenvalues --- 0.35540 0.35571 0.35603 0.35627 0.35690 Eigenvalues --- 0.35968 0.35984 0.36111 0.36341 0.37335 Eigenvalues --- 0.39129 0.40525 0.40912 0.42747 0.42844 Eigenvalues --- 0.43517 0.44765 0.45963 0.46112 0.46848 Eigenvalues --- 0.47160 0.47365 0.47575 0.47961 0.48143 Eigenvalues --- 0.48599 0.49283 0.50224 0.51583 0.52380 Eigenvalues --- 0.52795 0.53510 0.54248 0.55799 0.60082 Eigenvalues --- 0.65589 0.67243 1.30513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-8.89238645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04188024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 -0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 0.00001 0.00001 -3.11620 D13 0.03449 -0.00000 0.00000 0.00001 0.00001 0.03451 D14 -1.55881 -0.00000 0.00000 -0.00004 -0.00004 -1.55885 D15 2.58204 -0.00000 0.00000 -0.00004 -0.00004 2.58200 D16 0.54245 -0.00000 0.00000 -0.00004 -0.00004 0.54241 D17 1.55322 -0.00000 0.00000 -0.00005 -0.00005 1.55317 D18 -0.58911 -0.00000 0.00000 -0.00005 -0.00005 -0.58917 D19 -2.62870 -0.00000 0.00000 -0.00005 -0.00005 -2.62876 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14055 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000037 0.000004 NO Predicted change in Energy=-3.459234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926448 6.673799 2 9 0 -1.988867 10.819381 2.821655 3 9 0 2.368161 9.375498 -0.054382 4 8 0 1.084418 8.418294 4.470445 5 7 0 1.125763 11.197766 5.089117 6 7 0 2.143690 10.918721 5.934830 7 7 0 2.701454 12.623912 4.566420 8 7 0 -0.492432 7.381501 6.490005 9 7 0 3.769470 4.254639 11.989857 10 6 0 3.060333 11.797192 5.582755 11 6 0 1.479473 12.213690 4.284203 12 6 0 -0.101799 10.427977 5.116078 13 6 0 -0.055055 9.191355 4.179924 14 6 0 -1.351269 8.339411 4.374019 15 6 0 -1.369221 7.118137 3.444042 16 6 0 -1.478480 7.879644 5.803461 17 6 0 -2.193895 7.228584 8.034230 18 6 0 -0.874592 7.012635 7.765503 19 6 0 2.985457 4.722396 11.278429 20 6 0 0.120972 6.429661 8.682223 21 6 0 -0.114454 6.371249 10.060157 22 6 0 0.818260 5.809936 10.914097 23 6 0 2.013895 5.301699 10.397117 24 6 0 2.264362 5.361635 9.023615 25 6 0 1.322390 5.922127 8.177873 26 6 0 0.070068 9.649270 2.730202 27 6 0 1.179242 9.294634 1.966538 28 6 0 1.283835 9.733955 0.658682 29 6 0 0.321191 10.524500 0.058034 30 6 0 -0.790614 10.885529 0.808415 31 6 0 -0.892540 10.445711 2.114768 32 1 0 4.019109 11.848640 6.079550 33 1 0 0.823924 12.619130 3.527182 34 1 0 0.912123 7.972883 5.323135 35 1 0 -2.207685 8.975044 4.140847 36 1 0 -2.744162 7.002772 8.934837 37 1 0 -1.027513 6.782037 10.475310 38 1 0 0.628946 5.770769 11.980351 39 1 0 3.191580 4.967378 8.624396 40 1 0 1.511089 5.963211 7.112409 41 1 0 1.954130 8.677066 2.399307 42 1 0 0.441630 10.846927 -0.968930 43 1 0 -1.578973 11.502545 0.394452 44 1 0 -0.929830 11.080988 4.841696 45 1 0 -0.239790 10.104734 6.147095 46 1 0 -0.487237 6.499177 3.616934 47 1 0 -2.260331 6.514486 3.627476 48 1 0 -1.377465 7.428137 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917998 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647679 4.234242 4.799823 0.000000 5 N 5.482210 3.871108 5.596409 2.847794 0.000000 6 N 5.977687 5.174916 6.188908 3.085225 1.352506 7 N 7.665821 5.319741 5.658188 4.506799 2.188586 8 N 2.551354 5.245486 7.415391 2.764058 4.375491 9 N 9.341984 12.661367 13.162469 9.004837 10.139844 10 C 7.255067 5.837312 6.174222 4.069205 2.084599 11 C 6.630293 4.014041 5.260078 3.820443 1.343540 12 C 4.117935 2.996431 5.825983 2.421317 1.449210 13 C 4.045211 2.869667 4.882134 1.407276 2.499329 14 C 2.847136 2.994430 5.875234 2.438871 3.849317 15 C 3.697738 3.804016 5.594880 2.960449 5.057133 16 C 1.734535 4.218260 7.165791 2.938626 4.278119 17 C 1.718370 6.332992 9.531382 4.986312 5.953841 18 C 2.540022 6.338340 8.789151 4.083013 5.355351 19 C 8.187359 11.551370 12.266419 7.976356 9.148578 20 C 3.984786 7.620191 9.489789 4.756255 6.054324 21 C 4.699645 8.700299 10.839410 6.072279 7.038796 22 C 6.072254 9.922808 11.637138 6.956653 7.940634 23 C 6.758154 10.190905 11.222976 6.760365 7.982936 24 C 6.291545 9.291999 9.926324 5.609526 7.130014 25 C 4.977343 7.977254 8.988294 4.475768 6.116489 26 C 5.273665 2.369966 3.620787 2.360647 3.012774 27 C 6.427591 3.618424 2.346101 2.654527 3.657222 28 C 7.590323 4.070281 1.346371 4.037359 4.668670 29 C 7.836051 3.613990 2.350091 4.948534 5.139301 30 C 6.924167 2.343784 3.605894 4.797234 4.700468 31 C 5.610803 1.356928 4.059894 3.683476 3.672313 32 H 8.043505 6.911514 6.816684 4.792588 3.126667 33 H 6.810142 3.413013 5.072812 4.313308 2.133312 34 H 4.118308 4.772389 5.745004 0.977321 3.240414 35 H 2.847626 2.278098 6.220827 3.355078 4.117230 36 H 2.453611 7.246238 10.609984 6.049176 6.882141 37 H 4.423351 8.706479 11.363585 6.572366 7.290153 38 H 6.768854 10.780683 12.682813 7.975934 8.785684 39 H 7.115206 9.734206 9.768866 5.796918 7.455437 40 H 4.919319 7.364961 7.983808 3.631729 5.625190 41 H 6.569766 4.507229 2.584535 2.261189 3.778253 42 H 8.867650 4.502956 2.590950 5.991514 6.106640 43 H 7.360455 2.554612 4.506179 5.763677 5.426634 44 H 4.183686 2.295771 6.144675 3.359309 2.073720 45 H 3.538477 3.824727 6.766943 2.721903 2.044204 46 H 4.193572 4.642362 5.468555 2.623279 5.181296 47 H 3.433504 4.388070 6.569963 3.939851 5.961135 48 H 4.592878 3.471886 4.882127 3.367063 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446267 6.433037 0.000000 9 N 9.149673 11.238008 7.628201 0.000000 10 C 1.317537 1.358380 5.739650 9.921893 0.000000 11 C 2.200613 1.319532 5.666041 11.312281 2.087780 12 C 2.439960 3.603121 3.364712 10.017269 3.477300 13 C 3.301207 4.419295 2.967043 9.999661 4.296972 14 C 4.615594 5.900723 2.476406 10.045314 5.734067 15 C 5.743606 6.938566 3.180567 10.374812 6.788859 16 C 4.730049 6.442841 1.300684 8.885558 5.999727 17 C 6.069533 8.068439 2.302822 7.749391 7.381655 18 C 5.264873 7.382998 1.381667 6.857042 6.568105 19 C 8.225392 10.371388 6.488109 1.157412 9.082899 20 C 5.638370 7.871942 2.467404 5.383559 6.859806 21 C 6.541945 8.786711 3.729540 4.825831 7.717983 22 C 7.256001 9.501037 4.874456 3.505118 8.324503 23 C 7.174942 9.385339 5.086529 2.591370 8.152580 24 C 6.358959 8.532192 4.254286 3.505622 7.340945 25 C 5.538206 7.736817 2.876152 4.827002 6.653681 26 C 4.022568 4.375429 4.426658 11.337056 4.657500 27 C 4.394901 4.490057 5.188094 11.514242 4.783130 28 C 5.475468 5.062796 6.534025 12.829529 5.626667 29 C 6.165520 5.513504 7.204906 13.912950 6.296442 30 C 5.906892 5.416559 6.681885 13.776346 6.201229 31 C 4.902581 4.865383 5.356507 12.553131 5.429424 32 H 2.098306 2.151006 6.362217 9.626157 1.081065 33 H 3.229542 2.145963 6.159860 12.257970 3.146822 34 H 3.250983 5.040476 1.919399 8.150764 4.394036 35 H 5.092222 6.131476 3.316627 10.936890 6.147816 36 H 6.944480 8.962980 3.345285 7.701480 8.241061 37 H 6.912644 9.107562 4.065504 5.629622 8.111681 38 H 8.083575 10.306660 5.830596 3.487353 9.119137 39 H 6.614403 8.679281 4.894442 3.488307 7.477645 40 H 5.132637 7.229383 2.532397 5.639947 6.226985 41 H 4.190569 4.564259 4.939429 10.715968 4.592734 42 H 7.110841 6.237354 8.277521 14.915192 7.119353 43 H 6.700362 6.081516 7.437697 14.683031 6.966237 44 H 3.266159 3.955074 4.073628 10.944344 4.121107 45 H 2.527569 4.182787 2.756341 9.188887 3.751494 46 H 5.641524 6.970054 3.005505 9.657295 6.672232 47 H 6.642030 7.926286 3.474370 10.554375 7.748520 48 H 6.090422 6.952449 4.187068 11.338848 6.994755 11 12 13 14 15 11 C 0.000000 12 C 2.526105 0.000000 13 C 3.391188 1.551709 0.000000 14 C 4.799084 2.544393 1.563219 0.000000 15 C 5.897931 3.918815 2.562575 1.535152 0.000000 16 C 5.462745 2.976869 2.526380 1.506942 2.481671 17 C 7.239310 4.809219 4.825223 3.916771 4.664988 18 C 6.686706 4.391038 4.274908 3.672835 4.350955 19 C 10.358894 8.947591 8.922169 8.919690 9.277954 20 C 7.392097 5.362233 5.284755 4.937131 5.489373 21 C 8.368773 6.395399 6.521784 6.142926 6.775342 22 C 9.241254 7.469260 7.585892 7.340144 7.892920 23 C 9.242778 7.657954 7.619939 7.538550 7.942933 24 C 8.368317 6.821684 6.596044 6.599900 6.886208 25 C 7.400615 5.630771 5.344979 5.240326 5.575335 26 C 3.313245 2.515616 1.525462 2.537334 2.997959 27 C 3.739331 3.584011 2.536382 3.621036 3.662625 28 C 4.396789 4.719112 3.806072 4.763639 4.651822 29 C 4.696326 5.076617 4.348426 5.118540 5.091743 30 C 4.358717 4.386317 3.844261 4.417078 4.634065 31 C 3.668603 3.103780 2.557276 3.122683 3.614823 32 H 3.131498 4.464128 5.221930 6.638108 7.639219 33 H 1.080373 2.860543 3.598377 4.874894 5.922645 34 H 4.402921 2.664282 1.930554 2.481553 3.076705 35 H 4.909635 2.738037 2.163824 1.091717 2.153291 36 H 8.162179 5.770358 5.884760 4.952557 5.661502 37 H 8.609160 6.547610 6.810461 6.305235 7.047585 38 H 10.073000 8.327174 8.544878 8.268946 8.869986 39 H 8.618447 7.278240 6.938008 7.076284 7.229297 40 H 6.860630 5.149843 4.633918 4.619330 4.804889 41 H 4.035572 3.830584 2.733480 3.865121 3.816595 42 H 5.526352 6.123574 5.431235 6.168405 6.054534 43 H 4.998998 5.062656 4.689746 5.088636 5.344813 44 H 2.720028 1.089653 2.184922 2.812930 4.225008 45 H 3.297564 1.089277 2.176729 2.737800 4.183524 46 H 6.080202 4.222732 2.784163 2.169376 1.091283 47 H 6.848237 4.710691 3.511989 2.171191 1.091842 48 H 5.884055 4.244451 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027124 2.500925 3.716497 1.399121 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452100 2.418956 25 C 4.161078 3.753894 2.487164 3.717338 1.398343 26 C 3.869690 6.254435 5.761812 10.288137 6.767202 27 C 4.877259 7.243169 6.561535 10.529914 7.377562 28 C 6.126794 8.530545 7.910201 11.865507 8.754874 29 C 6.576017 8.989350 8.553838 12.909686 9.549053 30 C 5.870177 8.219175 7.962878 12.722583 9.092997 31 C 4.531499 6.861739 6.611893 11.479019 7.764491 32 H 6.786209 7.985430 7.083620 8.881448 7.164824 33 H 5.739795 7.647137 7.230567 11.274417 8.085673 34 H 2.440161 4.189435 3.174836 7.094358 3.780334 35 H 2.120360 4.267170 4.332010 9.797899 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581600 2.158321 38 H 6.858758 5.066116 4.644115 2.672999 3.401445 39 H 6.184531 5.870664 4.631904 2.673274 3.401507 40 H 3.784651 4.022167 2.686874 4.590109 2.148096 41 H 4.899689 7.145387 6.290314 9.774552 6.919995 42 H 7.639167 10.054615 9.629358 13.927625 10.618842 43 H 6.510982 8.775595 8.659551 13.611223 9.864639 44 H 3.387420 5.160537 5.010308 9.858636 6.122799 45 H 2.569721 3.956266 3.547293 8.105700 4.479194 46 H 2.769323 4.791369 4.198131 8.597387 5.102146 47 H 2.685117 4.464731 4.392231 9.448120 5.588225 48 H 3.436938 5.698740 5.407188 10.257757 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070635 9.025598 7.925010 6.718409 27 C 8.702097 9.608967 9.365620 8.151582 7.069298 28 C 10.082199 10.990369 10.724505 9.489505 8.430287 29 C 10.838899 11.846024 11.706388 10.526762 9.387012 30 C 10.316523 11.422562 11.444983 10.360298 9.132855 31 C 8.963028 10.091850 10.173767 9.140351 7.882256 32 H 7.933056 8.371632 8.094733 7.336748 6.840965 33 H 9.088253 10.046476 10.107267 9.217205 8.168674 34 H 5.104750 5.995499 5.839043 4.726597 3.538848 35 H 6.797028 8.065430 8.393814 7.543033 6.170843 36 H 2.929254 4.246313 5.260325 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263441 9.056063 8.681108 7.414161 6.432776 42 H 11.915607 12.911989 12.743964 11.543904 10.425612 43 H 11.040873 12.198994 12.304979 11.266962 10.007028 44 H 7.076639 8.228843 8.539813 7.771892 6.543425 45 H 5.409868 6.503005 6.797862 6.086224 4.904963 46 H 6.455266 7.444996 7.325333 6.172317 4.940637 47 H 6.782676 7.941596 8.097401 7.135841 5.821759 48 H 7.837335 8.942426 8.944945 7.838027 6.554879 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389457 1.382167 32 H 5.625858 5.612901 6.429574 7.189339 7.200408 33 H 3.165998 3.689734 4.094392 4.083528 3.606078 34 H 3.200411 3.617336 4.999666 5.880581 5.636090 35 H 2.762727 4.037454 4.989202 5.046324 4.094282 36 H 7.308990 8.318829 9.600983 10.029785 9.215795 37 H 8.331411 9.142325 10.508203 11.150993 10.504457 38 H 10.045913 10.630000 12.013156 12.838781 12.368834 39 H 8.148955 8.191564 9.476937 10.606757 10.581679 40 H 5.904855 6.139096 7.478018 8.484422 8.322704 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740076 3.988205 4.920611 4.975756 4.040413 45 H 3.461013 4.488537 5.708028 6.129238 5.423518 46 H 3.319634 3.649046 4.727763 5.433465 5.217269 47 H 4.007834 4.724256 5.633812 5.956960 5.404922 48 H 2.671942 3.194770 3.927324 4.236441 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466220 0.000000 33 H 3.108844 4.161423 0.000000 34 H 4.434558 5.024641 4.982052 0.000000 35 H 2.827979 7.126646 4.779813 3.483581 0.000000 36 H 7.861023 8.796415 8.574232 5.230098 5.211526 37 H 9.129041 8.394138 9.261531 5.632514 6.806431 38 H 11.022692 9.124317 10.880907 7.017693 8.931499 39 H 9.437554 7.383279 9.494035 5.012715 8.081811 40 H 7.130685 6.480373 7.591266 2.756637 5.632992 41 H 3.363420 5.278939 4.253156 3.182832 4.521334 42 H 3.383811 7.967613 4.847874 6.933367 6.052491 43 H 2.132504 7.986153 4.103008 6.554082 4.562786 44 H 2.800197 5.158834 2.677589 3.644844 2.561075 45 H 4.099025 4.602606 3.783863 2.559414 3.028835 46 H 4.242158 7.415415 6.259475 2.653514 3.060122 47 H 4.428732 8.596349 6.840275 3.881577 2.514093 48 H 3.069367 7.887908 5.750479 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708592 2.455946 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744375 4.292328 4.950966 2.470190 0.000000 41 H 8.221336 8.814939 10.099459 7.351517 5.456614 42 H 11.091051 12.233247 13.909937 11.582885 9.502762 43 H 9.723364 11.144999 13.113398 11.541168 9.239246 44 H 6.056191 7.087180 9.032641 8.286801 6.107853 45 H 4.864726 5.513099 7.318800 6.656106 4.598872 46 H 5.798915 6.885436 8.468954 6.399592 4.061886 47 H 5.351691 6.963063 8.869698 7.555534 5.164521 48 H 6.691903 8.110855 9.929638 8.105673 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478987 5.974869 4.514098 0.000000 45 H 4.571370 7.187002 6.069612 1.770111 0.000000 46 H 3.490858 6.387165 6.050617 4.763289 4.411687 47 H 4.893550 6.870050 5.983095 4.908920 4.829176 48 H 3.557999 5.131486 4.544759 4.417725 4.745064 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724519 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4500876208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1103 308. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000288 0.000000664 0.000000292 2 9 0.000000131 0.000001226 0.000000666 3 9 -0.000000612 0.000000441 0.000000104 4 8 -0.000000265 0.000000351 -0.000000468 5 7 0.000000891 -0.000000976 0.000000696 6 7 0.000000507 -0.000000688 -0.000000110 7 7 0.000000969 -0.000000511 0.000000655 8 7 -0.000000002 -0.000000108 -0.000000206 9 7 -0.000000244 -0.000002253 -0.000000920 10 6 0.000001093 -0.000000453 0.000000080 11 6 0.000000833 0.000000158 0.000000436 12 6 0.000000853 0.000001174 0.000000458 13 6 0.000000070 -0.000000566 0.000000634 14 6 -0.000000207 0.000000882 -0.000000153 15 6 -0.000000820 0.000000531 -0.000000226 16 6 -0.000000127 0.000000743 0.000000401 17 6 0.000000241 0.000000239 0.000000110 18 6 -0.000000317 0.000000011 -0.000000046 19 6 -0.000000842 -0.000001526 -0.000001380 20 6 -0.000000337 -0.000000491 -0.000000578 21 6 -0.000000069 -0.000000677 -0.000000107 22 6 -0.000000489 -0.000001001 -0.000000412 23 6 0.000000037 -0.000001530 -0.000000741 24 6 -0.000000400 -0.000001194 -0.000000799 25 6 -0.000000462 -0.000000750 -0.000000580 26 6 0.000000289 0.000000603 0.000000159 27 6 -0.000000344 0.000000360 0.000000240 28 6 0.000000183 0.000000594 -0.000000468 29 6 -0.000000120 0.000000887 0.000000609 30 6 -0.000000025 0.000001192 0.000000629 31 6 0.000000291 0.000001030 0.000000047 32 1 0.000001019 -0.000001289 0.000000221 33 1 0.000000940 0.000000180 0.000000701 34 1 -0.000000228 -0.000000204 -0.000000066 35 1 0.000000065 0.000000810 0.000000481 36 1 -0.000000129 0.000000243 0.000000036 37 1 0.000000092 -0.000000546 -0.000000158 38 1 -0.000000084 -0.000001250 -0.000000527 39 1 -0.000000637 -0.000001317 -0.000000971 40 1 -0.000000472 -0.000000618 -0.000000563 41 1 -0.000000276 0.000000001 -0.000000049 42 1 -0.000000006 0.000001095 0.000000355 43 1 0.000000306 0.000001433 0.000000776 44 1 0.000000654 0.000000316 0.000000716 45 1 0.000000386 0.000000025 0.000000303 46 1 -0.000000702 0.000000594 -0.000000214 47 1 -0.000000685 0.000001140 -0.000000059 48 1 -0.000000664 0.000001027 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002253 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000119 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 19 68 DE= 2.77D-11 DEPred=-3.46D-11 R=-8.02D-01 Trust test=-8.02D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00294 0.00326 0.00444 0.00705 Eigenvalues --- 0.00861 0.01028 0.01350 0.01555 0.01662 Eigenvalues --- 0.01850 0.01978 0.02086 0.02126 0.02139 Eigenvalues --- 0.02178 0.02191 0.02219 0.02231 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02267 0.02284 Eigenvalues --- 0.02297 0.02301 0.02314 0.02352 0.02475 Eigenvalues --- 0.02519 0.02899 0.03063 0.03434 0.04372 Eigenvalues --- 0.04844 0.04994 0.05164 0.05454 0.05553 Eigenvalues --- 0.05614 0.05985 0.06756 0.07077 0.07298 Eigenvalues --- 0.07484 0.08525 0.08550 0.09614 0.12779 Eigenvalues --- 0.15124 0.15522 0.15813 0.15975 0.15982 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16022 0.16086 0.16250 0.17343 0.17480 Eigenvalues --- 0.18840 0.19471 0.21465 0.22018 0.22057 Eigenvalues --- 0.22652 0.23064 0.23297 0.23467 0.23709 Eigenvalues --- 0.24129 0.24604 0.24905 0.24998 0.25020 Eigenvalues --- 0.25142 0.25507 0.25803 0.26578 0.26668 Eigenvalues --- 0.28411 0.29385 0.29612 0.30479 0.31358 Eigenvalues --- 0.33057 0.33156 0.34128 0.34548 0.34662 Eigenvalues --- 0.34714 0.34917 0.34981 0.35235 0.35488 Eigenvalues --- 0.35535 0.35573 0.35597 0.35617 0.35679 Eigenvalues --- 0.35936 0.35971 0.36105 0.36335 0.37467 Eigenvalues --- 0.39024 0.40415 0.40803 0.42717 0.42810 Eigenvalues --- 0.43521 0.44929 0.45900 0.46110 0.46852 Eigenvalues --- 0.47051 0.47350 0.47504 0.47968 0.48131 Eigenvalues --- 0.48593 0.48955 0.49939 0.51437 0.52321 Eigenvalues --- 0.52780 0.53483 0.54234 0.55845 0.60103 Eigenvalues --- 0.65665 0.67264 1.30590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.00512462D-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= 2.20659136D-03 Quartic linear search produced a step of -0.67615. Iteration 1 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 0.00000 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 -0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 -0.00000 0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 0.00000 1.96772 A16 1.89723 0.00000 -0.00000 0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.547763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926448 6.673803 2 9 0 -1.988858 10.819388 2.821657 3 9 0 2.368161 9.375480 -0.054382 4 8 0 1.084418 8.418286 4.470445 5 7 0 1.125773 11.197768 5.089105 6 7 0 2.143723 10.918713 5.934786 7 7 0 2.701436 12.623945 4.566406 8 7 0 -0.492433 7.381506 6.490010 9 7 0 3.769464 4.254632 11.989860 10 6 0 3.060350 11.797202 5.582710 11 6 0 1.479452 12.213718 4.284209 12 6 0 -0.101786 10.427976 5.116081 13 6 0 -0.055051 9.191353 4.179927 14 6 0 -1.351269 8.339416 4.374024 15 6 0 -1.369228 7.118140 3.444048 16 6 0 -1.478480 7.879650 5.803467 17 6 0 -2.193899 7.228581 8.034232 18 6 0 -0.874595 7.012635 7.765507 19 6 0 2.985452 4.722391 11.278432 20 6 0 0.120968 6.429659 8.682226 21 6 0 -0.114472 6.371217 10.060157 22 6 0 0.818240 5.809902 10.914097 23 6 0 2.013890 5.301694 10.397121 24 6 0 2.264372 5.361661 9.023622 25 6 0 1.322399 5.922153 8.177880 26 6 0 0.070072 9.649268 2.730205 27 6 0 1.179243 9.294625 1.966540 28 6 0 1.283838 9.733943 0.658683 29 6 0 0.321196 10.524491 0.058035 30 6 0 -0.790607 10.885526 0.808416 31 6 0 -0.892533 10.445712 2.114770 32 1 0 4.019137 11.848645 6.079483 33 1 0 0.823880 12.619170 3.527215 34 1 0 0.912124 7.972879 5.323137 35 1 0 -2.207683 8.975052 4.140854 36 1 0 -2.744169 7.002765 8.934837 37 1 0 -1.027543 6.781982 10.475308 38 1 0 0.628915 5.770711 11.980348 39 1 0 3.191601 4.967427 8.624406 40 1 0 1.511111 5.963259 7.112420 41 1 0 1.954129 8.677054 2.399310 42 1 0 0.441636 10.846915 -0.968930 43 1 0 -1.578963 11.502546 0.394453 44 1 0 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6.332998 9.531382 4.986315 5.953860 18 C 2.540022 6.338343 8.789150 4.083016 5.355365 19 C 8.187359 11.551371 12.266416 7.976357 9.148590 20 C 3.984786 7.620194 9.489787 4.756257 6.054339 21 C 4.699644 8.700312 10.839417 6.072291 7.038833 22 C 6.072253 9.922818 11.637144 6.956664 7.940668 23 C 6.758154 10.190907 11.222974 6.760366 7.982949 24 C 6.291547 9.291992 9.926312 5.609516 7.130006 25 C 4.977345 7.977246 8.988282 4.475756 6.116478 26 C 5.273669 2.369966 3.620786 2.360646 3.012767 27 C 6.427593 3.618425 2.346101 2.654524 3.657215 28 C 7.590325 4.070281 1.346371 4.037357 4.668662 29 C 7.836053 3.613990 2.350091 4.948531 5.139291 30 C 6.924171 2.343783 3.605894 4.797233 4.700457 31 C 5.610808 1.356928 4.059894 3.683476 3.672304 32 H 8.043539 6.911498 6.816639 4.792592 3.126666 33 H 6.810133 3.412993 5.072885 4.313350 2.133313 34 H 4.118313 4.772391 5.745001 0.977321 3.240421 35 H 2.847628 2.278100 6.220827 3.355078 4.117229 36 H 2.453610 7.246245 10.609983 6.049180 6.882162 37 H 4.423349 8.706500 11.363600 6.572386 7.290207 38 H 6.768852 10.780700 12.682825 7.975950 8.785730 39 H 7.115208 9.734192 9.768845 5.796899 7.455411 40 H 4.919323 7.364945 7.983785 3.631702 5.625155 41 H 6.569766 4.507229 2.584536 2.261184 3.778249 42 H 8.867653 4.502956 2.590950 5.991511 6.106630 43 H 7.360460 2.554612 4.506179 5.763676 5.426623 44 H 4.183686 2.295778 6.144683 3.359310 2.073719 45 H 3.538496 3.824738 6.766939 2.721899 2.044206 46 H 4.193567 4.642362 5.468550 2.623275 5.181297 47 H 3.433493 4.388074 6.569964 3.939849 5.961137 48 H 4.592872 3.471888 4.882130 3.367063 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446283 6.433057 0.000000 9 N 9.149696 11.238049 7.628201 0.000000 10 C 1.317537 1.358380 5.739672 9.921934 0.000000 11 C 2.200613 1.319532 5.666054 11.312306 2.087780 12 C 2.439961 3.603120 3.364709 10.017265 3.477301 13 C 3.301198 4.419307 2.967042 9.999659 4.296972 14 C 4.615595 5.900730 2.476407 10.045314 5.734072 15 C 5.743601 6.938579 3.180568 10.374813 6.788863 16 C 4.730064 6.442853 1.300684 8.885558 5.999744 17 C 6.069573 8.068462 2.302822 7.749392 7.381693 18 C 5.264905 7.383024 1.381667 6.857042 6.568141 19 C 8.225416 10.371428 6.488109 1.157412 9.082941 20 C 5.638402 7.871974 2.467404 5.383559 6.859846 21 C 6.542007 8.786766 3.729542 4.825831 7.718053 22 C 7.256059 9.501094 4.874458 3.505118 8.324572 23 C 7.174970 9.385377 5.086530 2.591370 8.152622 24 C 6.358953 8.532207 4.254284 3.505622 7.340957 25 C 5.538199 7.736827 2.876149 4.827002 6.653689 26 C 4.022544 4.375433 4.426657 11.337055 4.657485 27 C 4.394867 4.490072 5.188093 11.514240 4.783110 28 C 5.475430 5.062804 6.534025 12.829527 5.626639 29 C 6.165485 5.513497 7.204905 13.912948 6.296410 30 C 5.906865 5.416544 6.681885 13.776346 6.201201 31 C 4.902561 4.865371 5.356507 12.553131 5.429403 32 H 2.098305 2.151006 6.362242 9.626210 1.081065 33 H 3.229542 2.145963 6.159868 12.257991 3.146822 34 H 3.250983 5.040505 1.919401 8.150764 4.394053 35 H 5.092224 6.131473 3.316626 10.936890 6.147816 36 H 6.944526 8.963005 3.345285 7.701481 8.241105 37 H 6.912728 9.107631 4.065509 5.629621 8.111770 38 H 8.083649 10.306730 5.830599 3.487354 9.119224 39 H 6.614371 8.679279 4.894439 3.488307 7.477631 40 H 5.132596 7.229370 2.532391 5.639946 6.226961 41 H 4.190533 4.564287 4.939427 10.715965 4.592720 42 H 7.110805 6.237345 8.277520 14.915190 7.119318 43 H 6.700339 6.081492 7.437697 14.683031 6.966208 44 H 3.266164 3.955066 4.073617 10.944334 4.121106 45 H 2.527581 4.182786 2.756337 9.188877 3.751500 46 H 5.641515 6.970074 3.005507 9.657297 6.672236 47 H 6.642029 7.926297 3.474369 10.554372 7.748525 48 H 6.090413 6.952461 4.187070 11.338850 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391204 1.551710 0.000000 14 C 4.799090 2.544394 1.563218 0.000000 15 C 5.897946 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976870 2.526380 1.506942 2.481671 17 C 7.239321 4.809228 4.825226 3.916771 4.664982 18 C 6.686721 4.391041 4.274909 3.672835 4.350953 19 C 10.358918 8.947587 8.922167 8.919690 9.277954 20 C 7.392116 5.362234 5.284755 4.937131 5.489371 21 C 8.368811 6.395416 6.521795 6.142930 6.775338 22 C 9.241291 7.469273 7.585901 7.340147 7.892916 23 C 9.242802 7.657952 7.619938 7.538550 7.942933 24 C 8.368322 6.821666 6.596033 6.599897 6.886212 25 C 7.400616 5.630751 5.344966 5.240323 5.575339 26 C 3.313259 2.515617 1.525463 2.537334 2.997961 27 C 3.739361 3.584010 2.536381 3.621035 3.662625 28 C 4.396815 4.719113 3.806072 4.763639 4.651822 29 C 4.696338 5.076619 4.348426 5.118540 5.091743 30 C 4.358715 4.386320 3.844262 4.417078 4.634065 31 C 3.668600 3.103783 2.557277 3.122683 3.614824 32 H 3.131499 4.464128 5.221927 6.638112 7.639219 33 H 1.080373 2.860539 3.598400 4.874901 5.922667 34 H 4.402948 2.664280 1.930553 2.481555 3.076706 35 H 4.909631 2.738040 2.163825 1.091717 2.153292 36 H 8.162190 5.770369 5.884763 4.952557 5.661495 37 H 8.609209 6.547642 6.810479 6.305241 7.047578 38 H 10.073048 8.327196 8.544891 8.268950 8.869980 39 H 8.618439 7.278209 6.937989 7.076279 7.229304 40 H 6.860613 5.149806 4.633893 4.619324 4.804899 41 H 4.035610 3.830581 2.733478 3.865120 3.816594 42 H 5.526362 6.123576 5.431235 6.168405 6.054534 43 H 4.998987 5.062660 4.689748 5.088636 5.344814 44 H 2.720016 1.089653 2.184922 2.812925 4.225006 45 H 3.297559 1.089277 2.176729 2.737805 4.183528 46 H 6.080222 4.222731 2.784161 2.169376 1.091283 47 H 6.848247 4.710692 3.511989 2.171191 1.091842 48 H 5.884071 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717338 1.398343 26 C 3.869690 6.254438 5.761813 10.288136 6.767203 27 C 4.877259 7.243170 6.561535 10.529912 7.377562 28 C 6.126794 8.530546 7.910202 11.865505 8.754873 29 C 6.576017 8.989351 8.553839 12.909684 9.549053 30 C 5.870178 8.219178 7.962879 12.722582 9.092998 31 C 4.531500 6.861743 6.611896 11.479019 7.764493 32 H 6.786228 7.985477 7.083662 8.881502 7.164873 33 H 5.739794 7.647133 7.230572 11.274435 8.085684 34 H 2.440164 4.189439 3.174839 7.094357 3.780336 35 H 2.120359 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.673000 3.401445 39 H 6.184529 5.870667 4.631904 2.673274 3.401507 40 H 3.784649 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145386 6.290312 9.774548 6.919992 42 H 7.639167 10.054616 9.629359 13.927623 10.618842 43 H 6.510983 8.775599 8.659553 13.611223 9.864640 44 H 3.387411 5.160534 5.010301 9.858626 6.122791 45 H 2.569725 3.956280 3.547297 8.105690 4.479192 46 H 2.769324 4.791365 4.198130 8.597388 5.102146 47 H 2.685115 4.464721 4.392224 9.448116 5.588220 48 H 3.436938 5.698735 5.407187 10.257759 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070643 9.025598 7.925000 6.718398 27 C 8.702106 9.608974 9.365619 8.151571 7.069286 28 C 10.082208 10.990377 10.724503 9.489494 8.430276 29 C 10.838908 11.846032 11.706387 10.526751 9.387001 30 C 10.316533 11.422571 11.444983 10.360289 9.132845 31 C 8.963039 10.091860 10.173768 9.140342 7.882247 32 H 7.933140 8.371717 8.094786 7.336764 6.840977 33 H 9.088276 10.046501 10.107284 9.217209 8.168675 34 H 5.104761 5.995508 5.839043 4.726587 3.538836 35 H 6.797032 8.065433 8.393814 7.543029 6.170839 36 H 2.929250 4.246310 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263448 9.056069 8.681106 7.414148 6.432762 42 H 11.915616 12.911997 12.743962 11.543894 10.425601 43 H 11.040884 12.199003 12.304979 11.266954 10.007019 44 H 7.076646 8.228848 8.539803 7.771868 6.543400 45 H 5.409885 6.503015 6.797854 6.086199 4.904936 46 H 6.455262 7.444992 7.325334 6.172323 4.940643 47 H 6.782662 7.941585 8.097397 7.135846 5.821765 48 H 7.837333 8.942424 8.944946 7.838031 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625836 5.612870 6.429533 7.189296 7.200373 33 H 3.166034 3.689796 4.094456 4.083574 3.606100 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762728 4.037454 4.989203 5.046325 4.094283 36 H 7.308994 8.318831 9.600984 10.029787 9.215799 37 H 8.331429 9.142342 10.508219 11.151011 10.504476 38 H 10.045927 10.630013 12.013169 12.838795 12.368849 39 H 8.148937 8.191544 9.476918 10.606738 10.581662 40 H 5.904834 6.139073 7.477996 8.484402 8.322684 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988211 4.920620 4.975767 4.040424 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319632 3.649043 4.727759 5.433462 5.217267 47 H 4.007836 4.724258 5.633814 5.956963 5.404925 48 H 2.671946 3.194774 3.927327 4.236442 3.850211 31 32 33 34 35 31 C 0.000000 32 H 6.466194 0.000000 33 H 3.108858 4.161424 0.000000 34 H 4.434559 5.024654 4.982083 0.000000 35 H 2.827981 7.126647 4.779804 3.483582 0.000000 36 H 7.861028 8.796471 8.574226 5.230103 5.211526 37 H 9.129060 8.394243 9.261562 5.632531 6.806438 38 H 11.022707 9.124423 10.880940 7.017707 8.931503 39 H 9.437538 7.383265 9.494031 5.012697 8.081805 40 H 7.130665 6.480348 7.591254 2.756608 5.632985 41 H 3.363420 5.278912 4.253223 3.182828 4.521333 42 H 3.383811 7.967565 4.847919 6.933365 6.052492 43 H 2.132504 7.986117 4.103011 6.554082 4.562788 44 H 2.800207 5.158834 2.677569 3.644840 2.561071 45 H 4.099031 4.602614 3.783852 2.559408 3.028844 46 H 4.242157 7.415415 6.259504 2.653514 3.060121 47 H 4.428735 8.596353 6.840289 3.881577 2.514095 48 H 3.069369 7.887902 5.750506 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814953 10.099470 7.351495 5.456588 42 H 11.091052 12.233264 13.909950 11.582866 9.502741 43 H 9.723368 11.145018 13.113413 11.541152 9.239228 44 H 6.056190 7.087201 9.032654 8.286767 6.107814 45 H 4.864742 5.513134 7.318821 6.656068 4.598827 46 H 5.798909 6.885429 8.468949 6.399601 4.061899 47 H 5.351678 6.963044 8.869682 7.555544 5.164537 48 H 6.691896 8.110851 9.929635 8.105679 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478990 5.974881 4.514109 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490854 6.387161 6.050615 4.763285 4.411686 47 H 4.893550 6.870052 5.983098 4.908917 4.829180 48 H 3.558002 5.131487 4.544760 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492864126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000014 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000015 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2808 2689. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000074 0.000000705 0.000000268 2 9 0.000000417 0.000001139 0.000000690 3 9 -0.000000363 0.000000373 -0.000000103 4 8 -0.000000124 -0.000000050 -0.000000112 5 7 0.000000739 -0.000000101 0.000000453 6 7 0.000000755 -0.000000682 0.000000130 7 7 0.000001097 -0.000000461 0.000000455 8 7 -0.000000228 0.000000153 -0.000000050 9 7 -0.000000412 -0.000002103 -0.000001076 10 6 0.000000901 -0.000000810 0.000000277 11 6 0.000000878 -0.000000150 0.000000549 12 6 0.000000487 0.000000169 0.000000367 13 6 0.000000014 0.000000342 0.000000134 14 6 -0.000000150 0.000000746 0.000000179 15 6 -0.000000619 0.000000847 -0.000000039 16 6 -0.000000056 0.000000335 0.000000064 17 6 -0.000000050 0.000000198 0.000000033 18 6 -0.000000188 -0.000000064 -0.000000112 19 6 -0.000000542 -0.000001753 -0.000001085 20 6 -0.000000247 -0.000000506 -0.000000365 21 6 -0.000000094 -0.000000698 -0.000000335 22 6 -0.000000099 -0.000001123 -0.000000523 23 6 -0.000000324 -0.000001342 -0.000000744 24 6 -0.000000473 -0.000001172 -0.000000716 25 6 -0.000000446 -0.000000759 -0.000000566 26 6 -0.000000037 0.000000566 0.000000229 27 6 -0.000000163 0.000000352 0.000000020 28 6 -0.000000219 0.000000576 0.000000115 29 6 -0.000000035 0.000000967 0.000000345 30 6 0.000000161 0.000001167 0.000000556 31 6 0.000000114 0.000000948 0.000000488 32 1 0.000001025 -0.000001162 0.000000161 33 1 0.000000924 0.000000225 0.000000675 34 1 -0.000000191 -0.000000165 -0.000000171 35 1 -0.000000016 0.000000958 0.000000358 36 1 -0.000000045 0.000000267 0.000000082 37 1 0.000000069 -0.000000511 -0.000000157 38 1 -0.000000041 -0.000001226 -0.000000528 39 1 -0.000000658 -0.000001349 -0.000000945 40 1 -0.000000541 -0.000000629 -0.000000581 41 1 -0.000000312 0.000000054 -0.000000175 42 1 -0.000000065 0.000001113 0.000000398 43 1 0.000000290 0.000001454 0.000000753 44 1 0.000000658 0.000000479 0.000000585 45 1 0.000000508 0.000000027 0.000000343 46 1 -0.000000782 0.000000552 -0.000000258 47 1 -0.000000784 0.000001065 -0.000000062 48 1 -0.000000657 0.000001039 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000060 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 19 69 DE= -3.05D-11 DEPred=-4.55D-11 R= 6.70D-01 Trust test= 6.70D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00292 0.00349 0.00448 0.00678 Eigenvalues --- 0.00865 0.01039 0.01329 0.01564 0.01657 Eigenvalues --- 0.01852 0.01973 0.02074 0.02126 0.02138 Eigenvalues --- 0.02178 0.02190 0.02218 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02283 Eigenvalues --- 0.02297 0.02305 0.02315 0.02358 0.02475 Eigenvalues --- 0.02518 0.02901 0.02928 0.03443 0.04403 Eigenvalues --- 0.04856 0.04975 0.05162 0.05449 0.05553 Eigenvalues --- 0.05615 0.05983 0.06745 0.07093 0.07462 Eigenvalues --- 0.07664 0.08521 0.08560 0.09594 0.12768 Eigenvalues --- 0.15146 0.15437 0.15839 0.15976 0.15986 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16085 0.16260 0.17334 0.17562 Eigenvalues --- 0.18812 0.19497 0.21386 0.22020 0.22066 Eigenvalues --- 0.22780 0.23069 0.23258 0.23494 0.23711 Eigenvalues --- 0.24133 0.24604 0.24917 0.24996 0.25023 Eigenvalues --- 0.25238 0.25457 0.25806 0.26622 0.26835 Eigenvalues --- 0.28480 0.29395 0.29612 0.30429 0.31322 Eigenvalues --- 0.33025 0.33137 0.34135 0.34535 0.34661 Eigenvalues --- 0.34709 0.34925 0.34992 0.35222 0.35487 Eigenvalues --- 0.35535 0.35570 0.35598 0.35617 0.35688 Eigenvalues --- 0.35940 0.35971 0.36102 0.36343 0.37407 Eigenvalues --- 0.39021 0.40515 0.40874 0.42695 0.42775 Eigenvalues --- 0.43501 0.44912 0.45903 0.46112 0.46852 Eigenvalues --- 0.47063 0.47353 0.47471 0.47918 0.48135 Eigenvalues --- 0.48590 0.48980 0.49860 0.51514 0.52343 Eigenvalues --- 0.52778 0.53467 0.54203 0.55860 0.60074 Eigenvalues --- 0.65727 0.67307 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.01343262D-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= 1.99071470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 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-0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000043 0.000004 NO Predicted change in Energy=-2.785077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978145 7.926379 6.673771 2 9 0 -1.988843 10.819420 2.821688 3 9 0 2.368129 9.375481 -0.054407 4 8 0 1.084410 8.418252 4.470421 5 7 0 1.125796 11.197729 5.089117 6 7 0 2.143751 10.918647 5.934784 7 7 0 2.701470 12.623898 4.566431 8 7 0 -0.492437 7.381503 6.490003 9 7 0 3.769487 4.254743 11.989899 10 6 0 3.060383 11.797133 5.582717 11 6 0 1.479480 12.213689 4.284237 12 6 0 -0.101770 10.427949 5.116088 13 6 0 -0.055052 9.191337 4.179919 14 6 0 -1.351278 8.339412 4.374014 15 6 0 -1.369258 7.118149 3.444022 16 6 0 -1.478488 7.879627 5.803451 17 6 0 -2.193916 7.228522 8.034203 18 6 0 -0.874603 7.012613 7.765492 19 6 0 2.985469 4.722477 11.278461 20 6 0 0.120965 6.429661 8.682222 21 6 0 -0.114489 6.371212 10.060150 22 6 0 0.818230 5.809924 10.914100 23 6 0 2.013900 5.301751 10.397138 24 6 0 2.264396 5.361725 9.023643 25 6 0 1.322417 5.922190 8.177890 26 6 0 0.070067 9.649268 2.730202 27 6 0 1.179226 9.294618 1.966523 28 6 0 1.283817 9.733952 0.658672 29 6 0 0.321184 10.524524 0.058042 30 6 0 -0.790607 10.885567 0.808438 31 6 0 -0.892530 10.445735 2.114786 32 1 0 4.019175 11.848557 6.079482 33 1 0 0.823905 12.619163 3.527256 34 1 0 0.912120 7.972850 5.323117 35 1 0 -2.207686 8.975061 4.140857 36 1 0 -2.744189 7.002688 8.934801 37 1 0 -1.027576 6.781951 10.475291 38 1 0 0.628894 5.770728 11.980349 39 1 0 3.191641 4.967517 8.624437 40 1 0 1.511139 5.963301 7.112432 41 1 0 1.954106 8.677028 2.399278 42 1 0 0.441620 10.846961 -0.968919 43 1 0 -1.578957 11.502605 0.394490 44 1 0 -0.929798 11.080970 4.841724 45 1 0 -0.239752 10.104695 6.147103 46 1 0 -0.487281 6.499173 3.616899 47 1 0 -2.260376 6.514510 3.627457 48 1 0 -1.377507 7.428163 2.397791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918022 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647692 4.234243 4.799822 0.000000 5 N 5.482261 3.871089 5.596411 2.847804 0.000000 6 N 5.977757 5.174896 6.188870 3.085212 1.352506 7 N 7.665872 5.319709 5.658222 4.506835 2.188586 8 N 2.551354 5.245478 7.415395 2.764056 4.375471 9 N 9.341984 12.661336 13.162487 9.004832 10.139771 10 C 7.255133 5.837284 6.174203 4.069214 2.084599 11 C 6.630333 4.014013 5.260129 3.820482 1.343540 12 C 4.117980 2.996426 5.825986 2.421319 1.449210 13 C 4.045229 2.869668 4.882134 1.407276 2.499331 14 C 2.847134 2.994436 5.875231 2.438870 3.849318 15 C 3.697706 3.804023 5.594874 2.960448 5.057135 16 C 1.734535 4.218265 7.165790 2.938627 4.278127 17 C 1.718370 6.333002 9.531385 4.986323 5.953875 18 C 2.540022 6.338336 8.789157 4.083019 5.355351 19 C 8.187360 11.551342 12.266437 7.976352 9.148511 20 C 3.984786 7.620179 9.489799 4.756257 6.054301 21 C 4.699642 8.700292 10.839432 6.072298 7.038803 22 C 6.072252 9.922794 11.637162 6.956668 7.940621 23 C 6.758155 10.190881 11.222992 6.760363 7.982880 24 C 6.291548 9.291970 9.926328 5.609505 7.129926 25 C 4.977346 7.977230 8.988295 4.475745 6.116411 26 C 5.273677 2.369966 3.620787 2.360647 3.012769 27 C 6.427596 3.618424 2.346101 2.654526 3.657223 28 C 7.590326 4.070281 1.346371 4.037358 4.668668 29 C 7.836056 3.613990 2.350091 4.948533 5.139292 30 C 6.924178 2.343784 3.605895 4.797234 4.700453 31 C 5.610819 1.356928 4.059894 3.683476 3.672299 32 H 8.043578 6.911485 6.816646 4.792589 3.126666 33 H 6.810166 3.412983 5.072910 4.313360 2.133312 34 H 4.118323 4.772388 5.745006 0.977321 3.240410 35 H 2.847629 2.278104 6.220824 3.355077 4.117227 36 H 2.453610 7.246250 10.609986 6.049189 6.882183 37 H 4.423346 8.706481 11.363615 6.572398 7.290197 38 H 6.768851 10.780673 12.682844 7.975957 8.785689 39 H 7.115210 9.734170 9.768861 5.796882 7.455316 40 H 4.919326 7.364933 7.983795 3.631680 5.625080 41 H 6.569768 4.507229 2.584535 2.261188 3.778262 42 H 8.867654 4.502956 2.590950 5.991513 6.106631 43 H 7.360468 2.554612 4.506179 5.763677 5.426616 44 H 4.183725 2.295763 6.144682 3.359310 2.073718 45 H 3.538535 3.824727 6.766944 2.721903 2.044207 46 H 4.193541 4.642368 5.468547 2.623276 5.181301 47 H 3.433452 4.388079 6.569956 3.939849 5.961137 48 H 4.592849 3.471894 4.882121 3.367062 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446250 6.433030 0.000000 9 N 9.149593 11.237940 7.628203 0.000000 10 C 1.317537 1.358380 5.739642 9.921817 0.000000 11 C 2.200613 1.319532 5.666029 11.312214 2.087780 12 C 2.439961 3.603120 3.364683 10.017204 3.477301 13 C 3.301195 4.419308 2.967034 9.999642 4.296970 14 C 4.615591 5.900730 2.476410 10.045320 5.734069 15 C 5.743597 6.938581 3.180593 10.374864 6.788861 16 C 4.730064 6.442855 1.300684 8.885559 5.999744 17 C 6.069591 8.068478 2.302822 7.749392 7.381711 18 C 5.264889 7.383009 1.381667 6.857043 6.568124 19 C 8.225321 10.371329 6.488111 1.157412 9.082834 20 C 5.638357 7.871932 2.467405 5.383560 6.859800 21 C 6.541976 8.786732 3.729542 4.825831 7.718020 22 C 7.256007 9.501039 4.874458 3.505118 8.324516 23 C 7.174886 9.385294 5.086531 2.591370 8.152531 24 C 6.358851 8.532112 4.254287 3.505622 7.340848 25 C 5.538112 7.736751 2.876151 4.827002 6.653601 26 C 4.022540 4.375436 4.426654 11.337045 4.657484 27 C 4.394869 4.490084 5.188095 11.514245 4.783115 28 C 5.475431 5.062816 6.534028 12.829536 5.626644 29 C 6.165483 5.513502 7.204906 13.912949 6.296410 30 C 5.906858 5.416541 6.681882 13.776333 6.201195 31 C 4.902554 4.865367 5.356503 12.553113 5.429396 32 H 2.098306 2.151006 6.362212 9.626078 1.081066 33 H 3.229542 2.145963 6.159847 12.257908 3.146822 34 H 3.250965 5.040496 1.919399 8.150758 4.394038 35 H 5.092220 6.131471 3.316624 10.936885 6.147813 36 H 6.944552 8.963028 3.345285 7.701481 8.241131 37 H 6.912725 9.107620 4.065508 5.629621 8.111765 38 H 8.083608 10.306682 5.830599 3.487353 9.119177 39 H 6.614246 8.679162 4.894442 3.488308 7.477496 40 H 5.132495 7.229285 2.532396 5.639946 6.226859 41 H 4.190539 4.564306 4.939432 10.715980 4.592731 42 H 7.110802 6.237350 8.277523 14.915194 7.119318 43 H 6.700330 6.081484 7.437694 14.683013 6.966199 44 H 3.266165 3.955063 4.073594 10.944271 4.121105 45 H 2.527585 4.182786 2.756303 9.188809 3.751502 46 H 5.641513 6.970079 3.005538 9.657364 6.672237 47 H 6.642026 7.926298 3.474400 10.554442 7.748523 48 H 6.090407 6.952461 4.187090 11.338901 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799091 2.544392 1.563218 0.000000 15 C 5.897949 3.918815 2.562575 1.535152 0.000000 16 C 5.462754 2.976871 2.526382 1.506942 2.481670 17 C 7.239335 4.809241 4.825234 3.916771 4.664977 18 C 6.686706 4.391028 4.274907 3.672838 4.350969 19 C 10.358834 8.947530 8.922151 8.919696 9.278003 20 C 7.392078 5.362203 5.284748 4.937135 5.489400 21 C 8.368778 6.395391 6.521790 6.142931 6.775361 22 C 9.241242 7.469236 7.585893 7.340150 7.892948 23 C 9.242730 7.657901 7.619925 7.538556 7.942977 24 C 8.368242 6.821609 6.596015 6.599906 6.886264 25 C 7.400551 5.630701 5.344951 5.240331 5.575386 26 C 3.313265 2.515616 1.525462 2.537334 2.997959 27 C 3.739375 3.584013 2.536382 3.621033 3.662621 28 C 4.396828 4.719115 3.806072 4.763637 4.651818 29 C 4.696344 5.076617 4.348426 5.118540 5.091742 30 C 4.358713 4.386315 3.844261 4.417079 4.634067 31 C 3.668598 3.103777 2.557276 3.122685 3.614827 32 H 3.131498 4.464129 5.221924 6.638109 7.639216 33 H 1.080373 2.860539 3.598406 4.874904 5.922673 34 H 4.402941 2.664271 1.930552 2.481558 3.076718 35 H 4.909629 2.738036 2.163823 1.091717 2.153291 36 H 8.162209 5.770386 5.884772 4.952556 5.661487 37 H 8.609196 6.547630 6.810480 6.305239 7.047590 38 H 10.073003 8.327163 8.544884 8.268951 8.870008 39 H 8.618343 7.278144 6.937968 7.076290 7.229364 40 H 6.860542 5.149751 4.633875 4.619336 4.804955 41 H 4.035630 3.830588 2.733480 3.865117 3.816587 42 H 5.526369 6.123574 5.431235 6.168405 6.054533 43 H 4.998981 5.062654 4.689747 5.088639 5.344818 44 H 2.720012 1.089653 2.184921 2.812924 4.225003 45 H 3.297558 1.089277 2.176729 2.737802 4.183526 46 H 6.080229 4.222732 2.784162 2.169376 1.091283 47 H 6.848249 4.710690 3.511989 2.171191 1.091842 48 H 5.884073 4.244451 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598329 2.533137 1.473561 4.226148 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433958 2.792190 24 C 5.542440 4.933606 3.763201 2.452100 2.418957 25 C 4.161079 3.753897 2.487165 3.717338 1.398343 26 C 3.869691 6.254443 5.761814 10.288128 6.767200 27 C 4.877259 7.243174 6.561539 10.529918 7.377567 28 C 6.126794 8.530549 7.910206 11.865515 8.754879 29 C 6.576018 8.989354 8.553841 12.909685 9.549055 30 C 5.870180 8.219181 7.962878 12.722571 9.092993 31 C 4.531502 6.861747 6.611893 11.479003 7.764486 32 H 6.786228 7.985497 7.083646 8.881382 7.164825 33 H 5.739798 7.647145 7.230559 11.274360 8.085649 34 H 2.440167 4.189448 3.174843 7.094352 3.780337 35 H 2.120360 4.267169 4.332008 9.797894 5.703128 36 H 3.489466 1.079296 2.205161 6.597052 2.932791 37 H 4.820197 2.742022 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644115 2.672999 3.401445 39 H 6.184532 5.870668 4.631904 2.673275 3.401507 40 H 3.784654 4.022173 2.686877 4.590109 2.148096 41 H 4.899688 7.145392 6.290320 9.774563 6.920003 42 H 7.639168 10.054619 9.629362 13.927628 10.618845 43 H 6.510985 8.775601 8.659551 13.611207 9.864633 44 H 3.387414 5.160549 5.010289 9.858567 6.122761 45 H 2.569726 3.956296 3.547279 8.105625 4.479153 46 H 2.769324 4.791360 4.198150 8.597452 5.102185 47 H 2.685115 4.464711 4.392244 9.448182 5.588258 48 H 3.436938 5.698730 5.407200 10.257807 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070639 9.025591 7.924992 6.718391 27 C 8.702114 9.608982 9.365625 8.151575 7.069288 28 C 10.082216 10.990386 10.724512 9.489502 8.430282 29 C 10.838910 11.846033 11.706389 10.526754 9.387005 30 C 10.316526 11.422562 11.444974 10.360283 9.132842 31 C 8.963030 10.091847 10.173754 9.140331 7.882238 32 H 7.933108 8.371658 8.094686 7.336642 6.840880 33 H 9.088244 10.046454 10.107219 9.217141 8.168620 34 H 5.104768 5.995512 5.839040 4.726576 3.538824 35 H 6.797024 8.065425 8.393810 7.543030 6.170841 36 H 2.929248 4.246309 5.260326 5.271297 4.275240 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263464 9.056086 8.681120 7.414157 6.432769 42 H 11.915618 12.911999 12.743966 11.543900 10.425607 43 H 11.040872 12.198989 12.304966 11.266945 10.007013 44 H 7.076618 8.228808 8.539752 7.771813 6.543354 45 H 5.409854 6.502972 6.797795 6.086132 4.904876 46 H 6.455295 7.445037 7.325392 6.172389 4.940704 47 H 6.782692 7.941626 8.097457 7.135915 5.821828 48 H 7.837354 8.942454 8.944989 7.838082 6.554928 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625834 5.612873 6.429535 7.189294 7.200366 33 H 3.166046 3.689816 4.094476 4.083587 3.606103 34 H 3.200411 3.617338 4.999668 5.880582 5.636091 35 H 2.762727 4.037452 4.989201 5.046324 4.094284 36 H 7.309000 8.318836 9.600987 10.029790 9.215802 37 H 8.331430 9.142351 10.508228 11.151012 10.504468 38 H 10.045923 10.630022 12.013178 12.838795 12.368838 39 H 8.148927 8.191546 9.476925 10.606741 10.581656 40 H 5.904826 6.139072 7.478001 8.484406 8.322684 41 H 2.145777 1.081263 2.143848 3.400155 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740078 3.988210 4.920618 4.975761 4.040415 45 H 3.461014 4.488538 5.708029 6.129239 5.423518 46 H 3.319633 3.649041 4.727758 5.433463 5.217270 47 H 4.007834 4.724252 5.633808 5.956960 5.404926 48 H 2.671942 3.194766 3.927320 4.236440 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466187 0.000000 33 H 3.108860 4.161423 0.000000 34 H 4.434558 5.024638 4.982080 0.000000 35 H 2.827982 7.126643 4.779804 3.483583 0.000000 36 H 7.861032 8.796499 8.574243 5.230112 5.211525 37 H 9.129052 8.394243 9.261545 5.632544 6.806426 38 H 11.022693 9.124376 10.880895 7.017714 8.931493 39 H 9.437525 7.383110 9.493951 5.012680 8.081808 40 H 7.130660 6.480236 7.591197 2.756585 5.632993 41 H 3.363420 5.278921 4.253247 3.182834 4.521330 42 H 3.383811 7.967563 4.847931 6.933368 6.052491 43 H 2.132504 7.986107 4.103008 6.554082 4.562790 44 H 2.800197 5.158835 2.677563 3.644833 2.561067 45 H 4.099026 4.602617 3.783849 2.559400 3.028838 46 H 4.242160 7.415415 6.259515 2.653531 3.060121 47 H 4.428736 8.596350 6.840293 3.881590 2.514093 48 H 3.069371 7.887897 5.750512 3.754544 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221341 8.814971 10.099490 7.351501 5.456588 42 H 11.091055 12.233265 13.909952 11.582873 9.502749 43 H 9.723371 11.145005 13.113396 11.541144 9.239227 44 H 6.056210 7.087185 9.032616 8.286705 6.107767 45 H 4.864762 5.513121 7.318782 6.655992 4.598763 46 H 5.798901 6.885450 8.468989 6.399678 4.061969 47 H 5.351663 6.963056 8.869718 7.555625 5.164611 48 H 6.691888 8.110860 9.929661 8.105739 5.719959 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478993 5.974875 4.514098 0.000000 45 H 4.571372 7.187002 6.069612 1.770110 0.000000 46 H 3.490849 6.387162 6.050620 4.763285 4.411688 47 H 4.893543 6.870049 5.983101 4.908914 4.829179 48 H 3.557992 5.131485 4.544764 4.417721 4.745067 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724522 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4501234788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000050 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000130 0.000000764 0.000000275 2 9 -0.000000042 0.000001172 0.000000638 3 9 -0.000000592 0.000000481 0.000000081 4 8 -0.000000271 0.000000228 -0.000000301 5 7 0.000000431 -0.000000597 0.000000326 6 7 0.000000819 -0.000000493 0.000000385 7 7 0.000000837 -0.000000734 0.000000512 8 7 0.000000014 -0.000000348 -0.000000458 9 7 -0.000000361 -0.000002323 -0.000001039 10 6 0.000001107 -0.000000528 0.000000196 11 6 0.000001188 0.000000219 0.000000359 12 6 0.000000573 0.000000584 0.000000425 13 6 0.000000239 0.000000007 0.000000502 14 6 -0.000000239 0.000000464 0.000000041 15 6 -0.000000712 0.000000656 -0.000000194 16 6 -0.000000614 0.000001032 0.000000249 17 6 -0.000000048 0.000000430 0.000000118 18 6 -0.000000309 -0.000000020 0.000000043 19 6 -0.000000814 -0.000001396 -0.000001382 20 6 -0.000000224 -0.000000522 -0.000000448 21 6 0.000000000 -0.000000639 -0.000000047 22 6 -0.000000144 -0.000001106 -0.000000599 23 6 -0.000000173 -0.000001513 -0.000000597 24 6 -0.000000572 -0.000001197 -0.000000692 25 6 -0.000000259 -0.000000907 -0.000000575 26 6 0.000000242 0.000000533 0.000000217 27 6 -0.000000356 0.000000410 0.000000204 28 6 0.000000066 0.000000569 -0.000000224 29 6 -0.000000115 0.000000915 0.000000533 30 6 0.000000034 0.000001123 0.000000538 31 6 0.000000544 0.000000896 0.000000163 32 1 0.000000970 -0.000001209 0.000000199 33 1 0.000000984 0.000000134 0.000000698 34 1 -0.000000117 -0.000000084 -0.000000124 35 1 -0.000000029 0.000000823 0.000000457 36 1 -0.000000055 0.000000209 0.000000059 37 1 0.000000052 -0.000000447 -0.000000144 38 1 -0.000000082 -0.000001210 -0.000000569 39 1 -0.000000669 -0.000001399 -0.000000996 40 1 -0.000000518 -0.000000629 -0.000000628 41 1 -0.000000268 0.000000097 -0.000000042 42 1 -0.000000039 0.000001083 0.000000388 43 1 0.000000240 0.000001409 0.000000736 44 1 0.000000730 0.000000382 0.000000756 45 1 0.000000543 0.000000019 0.000000291 46 1 -0.000000771 0.000000598 -0.000000263 47 1 -0.000000712 0.000001087 -0.000000073 48 1 -0.000000639 0.000000980 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000723 RMS 0.000000151 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 19 70 DE= -1.32D-11 DEPred=-2.79D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00283 0.00426 0.00444 0.00607 Eigenvalues --- 0.00866 0.01052 0.01297 0.01501 0.01669 Eigenvalues --- 0.01850 0.01985 0.02126 0.02134 0.02152 Eigenvalues --- 0.02179 0.02190 0.02219 0.02231 0.02236 Eigenvalues --- 0.02240 0.02246 0.02265 0.02277 0.02283 Eigenvalues --- 0.02296 0.02300 0.02322 0.02356 0.02469 Eigenvalues --- 0.02520 0.02902 0.03367 0.03488 0.04356 Eigenvalues --- 0.04839 0.05054 0.05165 0.05448 0.05547 Eigenvalues --- 0.05615 0.06007 0.06771 0.07082 0.07144 Eigenvalues --- 0.07370 0.08535 0.08705 0.09592 0.12723 Eigenvalues --- 0.15142 0.15457 0.15832 0.15974 0.15993 Eigenvalues --- 0.15999 0.16001 0.16005 0.16008 0.16015 Eigenvalues --- 0.16023 0.16086 0.16279 0.17426 0.17628 Eigenvalues --- 0.19024 0.19600 0.21086 0.22007 0.22031 Eigenvalues --- 0.22561 0.23057 0.23285 0.23462 0.23701 Eigenvalues --- 0.24116 0.24597 0.24897 0.24997 0.25019 Eigenvalues --- 0.25225 0.25402 0.25801 0.26739 0.27051 Eigenvalues --- 0.28407 0.29391 0.29659 0.30409 0.31316 Eigenvalues --- 0.33042 0.33488 0.34162 0.34536 0.34671 Eigenvalues --- 0.34709 0.34988 0.35023 0.35267 0.35491 Eigenvalues --- 0.35541 0.35567 0.35601 0.35616 0.35708 Eigenvalues --- 0.35970 0.35999 0.36105 0.36368 0.37361 Eigenvalues --- 0.39160 0.40703 0.40897 0.42607 0.42790 Eigenvalues --- 0.43493 0.44856 0.45828 0.46112 0.46835 Eigenvalues --- 0.47177 0.47358 0.47427 0.47939 0.48137 Eigenvalues --- 0.48593 0.49174 0.50135 0.51596 0.52259 Eigenvalues --- 0.52856 0.53470 0.54255 0.55876 0.60044 Eigenvalues --- 0.65580 0.67282 1.30639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.01918090D-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= 2.25431961D-03 Quartic linear search produced a step of -0.33667. Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 -0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 -0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 0.00000 0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91520 -0.00000 -0.00000 0.00000 0.00000 1.91520 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 -0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 -0.00000 0.00000 0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 -0.00000 0.00000 0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 0.00000 0.00000 -0.00000 0.00000 2.14208 A41 2.15741 -0.00000 -0.00000 0.00000 -0.00000 2.15741 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 -0.00000 0.00000 0.00000 2.10937 A44 2.24540 0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 -0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 -0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 -0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 0.00000 -0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 -0.00000 -0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 0.00000 2.12214 A78 2.07932 -0.00000 -0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 -0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 -0.00000 -0.00000 0.00000 -0.00000 3.11344 D3 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D4 -3.11458 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27168 -0.00000 0.00001 -0.00001 -0.00000 1.27168 D6 -0.83569 -0.00000 0.00001 -0.00001 -0.00000 -0.83569 D7 -2.93455 -0.00000 0.00001 -0.00001 -0.00001 -2.93456 D8 0.00092 0.00000 -0.00000 0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00001 3.11833 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 -0.00000 -0.00001 -0.00001 -3.11621 D13 0.03450 -0.00000 -0.00000 -0.00001 -0.00001 0.03449 D14 -1.55881 -0.00000 -0.00000 -0.00000 -0.00001 -1.55882 D15 2.58203 -0.00000 -0.00000 -0.00000 -0.00001 2.58203 D16 0.54244 -0.00000 -0.00000 -0.00000 -0.00001 0.54244 D17 1.55321 -0.00000 -0.00000 0.00000 0.00000 1.55322 D18 -0.58912 -0.00000 -0.00000 0.00000 0.00000 -0.58912 D19 -2.62871 -0.00000 -0.00000 0.00000 0.00000 -2.62871 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13438 -0.00000 0.00000 -0.00000 0.00000 3.13438 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 -0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 -0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01304 -0.00000 -0.00000 -0.00000 -0.00000 0.01304 D29 -3.14054 -0.00000 -0.00000 -0.00000 -0.00001 -3.14055 D30 0.92747 -0.00000 0.00000 -0.00001 -0.00001 0.92746 D31 3.04251 0.00000 0.00000 -0.00000 -0.00000 3.04251 D32 -1.12208 0.00000 0.00000 -0.00001 -0.00000 -1.12209 D33 3.05315 -0.00000 0.00000 -0.00001 -0.00001 3.05315 D34 -1.11499 0.00000 0.00000 -0.00000 -0.00000 -1.11500 D35 1.00360 0.00000 0.00000 -0.00001 -0.00000 1.00360 D36 -1.13975 -0.00000 0.00000 -0.00001 -0.00001 -1.13976 D37 0.97529 0.00000 0.00000 -0.00001 -0.00000 0.97528 D38 3.09388 -0.00000 0.00000 -0.00001 -0.00001 3.09388 D39 -1.05532 -0.00000 0.00000 -0.00001 -0.00001 -1.05533 D40 1.07456 -0.00000 0.00000 -0.00001 -0.00001 1.07455 D41 3.14001 -0.00000 0.00000 -0.00001 -0.00001 3.14000 D42 3.11846 -0.00000 0.00000 -0.00001 -0.00001 3.11845 D43 -1.03484 -0.00000 0.00000 -0.00001 -0.00001 -1.03485 D44 1.03060 -0.00000 0.00000 -0.00001 -0.00001 1.03060 D45 1.00824 -0.00000 0.00000 -0.00001 -0.00001 1.00824 D46 3.13812 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D47 -1.07961 -0.00000 0.00000 -0.00001 -0.00001 -1.07962 D48 -0.00995 -0.00000 -0.00000 -0.00000 -0.00001 -0.00996 D49 -3.13612 -0.00000 -0.00000 -0.00000 -0.00001 -3.13613 D50 2.06771 -0.00000 -0.00000 -0.00000 -0.00001 2.06770 D51 -1.05846 -0.00000 -0.00000 -0.00000 -0.00001 -1.05847 D52 -2.10662 -0.00000 -0.00000 -0.00001 -0.00001 -2.10663 D53 1.05040 -0.00000 -0.00000 -0.00001 -0.00001 1.05039 D54 1.00373 0.00000 -0.00000 0.00000 0.00000 1.00373 D55 3.09776 0.00000 -0.00000 0.00000 0.00000 3.09776 D56 -1.09494 0.00000 -0.00000 0.00000 0.00000 -1.09493 D57 -1.14028 0.00000 -0.00000 0.00000 0.00000 -1.14028 D58 0.95375 -0.00000 -0.00000 0.00000 0.00000 0.95375 D59 3.04425 0.00000 -0.00000 0.00000 0.00000 3.04425 D60 3.08035 -0.00000 -0.00000 0.00000 0.00000 3.08035 D61 -1.10880 -0.00000 -0.00000 0.00000 0.00000 -1.10880 D62 0.98169 -0.00000 -0.00000 0.00000 0.00000 0.98169 D63 2.38686 -0.00000 -0.00001 0.00002 0.00000 2.38686 D64 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0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D83 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D84 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.11767 -0.00000 -0.00000 -0.00000 -0.00000 -3.11767 D88 0.01491 -0.00000 -0.00000 0.00000 0.00000 0.01491 D89 3.13848 0.00000 0.00000 0.00000 0.00000 3.13849 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D92 -3.13222 -0.00000 -0.00000 0.00000 0.00000 -3.13222 D93 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D94 0.00340 -0.00000 -0.00000 -0.00000 -0.00000 0.00339 D95 -0.00351 -0.00000 -0.00000 -0.00000 -0.00000 -0.00352 D96 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D100 0.00429 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.084615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978145 7.926379 6.673775 2 9 0 -1.988852 10.819403 2.821671 3 9 0 2.368146 9.375481 -0.054393 4 8 0 1.084410 8.418263 4.470430 5 7 0 1.125790 11.197740 5.089117 6 7 0 2.143736 10.918666 5.934796 7 7 0 2.701465 12.623910 4.566438 8 7 0 -0.492435 7.381512 6.490006 9 7 0 3.769485 4.254710 11.989882 10 6 0 3.060370 11.797153 5.582733 11 6 0 1.479479 12.213696 4.284233 12 6 0 -0.101777 10.427960 5.116084 13 6 0 -0.055054 9.191342 4.179922 14 6 0 -1.351280 8.339417 4.374018 15 6 0 -1.369262 7.118153 3.444025 16 6 0 -1.478488 7.879633 5.803456 17 6 0 -2.193913 7.228525 8.034208 18 6 0 -0.874599 7.012619 7.765495 19 6 0 2.985469 4.722453 11.278448 20 6 0 0.120970 6.429664 8.682222 21 6 0 -0.114473 6.371228 10.060153 22 6 0 0.818245 5.809933 10.914099 23 6 0 2.013903 5.301738 10.397130 24 6 0 2.264387 5.361699 9.023632 25 6 0 1.322410 5.922172 8.177883 26 6 0 0.070068 9.649266 2.730203 27 6 0 1.179234 9.294620 1.966532 28 6 0 1.283828 9.733948 0.658678 29 6 0 0.321191 10.524507 0.058039 30 6 0 -0.790606 10.885546 0.808426 31 6 0 -0.892532 10.445723 2.114777 32 1 0 4.019156 11.848582 6.079509 33 1 0 0.823912 12.619162 3.527242 34 1 0 0.912121 7.972868 5.323129 35 1 0 -2.207687 8.975067 4.140862 36 1 0 -2.744185 7.002687 8.934806 37 1 0 -1.027551 6.781984 10.475297 38 1 0 0.628917 5.770747 11.980349 39 1 0 3.191623 4.967474 8.624421 40 1 0 1.511123 5.963273 7.112423 41 1 0 1.954116 8.677041 2.399295 42 1 0 0.441630 10.846938 -0.968925 43 1 0 -1.578959 11.502575 0.394470 44 1 0 -0.929804 11.080980 4.841711 45 1 0 -0.239767 10.104712 6.147100 46 1 0 -0.487287 6.499177 3.616902 47 1 0 -2.260381 6.514517 3.627461 48 1 0 -1.377511 7.428167 2.397794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918028 0.000000 3 F 8.714986 5.416649 0.000000 4 O 4.647691 4.234243 4.799820 0.000000 5 N 5.482265 3.871103 5.596407 2.847802 0.000000 6 N 5.977754 5.174909 6.188875 3.085216 1.352506 7 N 7.665875 5.319730 5.658221 4.506833 2.188586 8 N 2.551354 5.245478 7.415389 2.764051 4.375470 9 N 9.341983 12.661348 13.162469 9.004830 10.139790 10 C 7.255131 5.837302 6.174209 4.069217 2.084599 11 C 6.630340 4.014033 5.260121 3.820479 1.343540 12 C 4.117985 2.996433 5.825982 2.421320 1.449210 13 C 4.045231 2.869670 4.882134 1.407275 2.499331 14 C 2.847134 2.994430 5.875235 2.438871 3.849318 15 C 3.697704 3.804006 5.594880 2.960455 5.057137 16 C 1.734535 4.218265 7.165790 2.938627 4.278128 17 C 1.718370 6.333008 9.531383 4.986320 5.953877 18 C 2.540022 6.338340 8.789151 4.083014 5.355352 19 C 8.187358 11.551352 12.266419 7.976349 9.148528 20 C 3.984786 7.620184 9.489788 4.756252 6.054305 21 C 4.699645 8.700297 10.839417 6.072287 7.038797 22 C 6.072253 9.922800 11.637145 6.956658 7.940621 23 C 6.758154 10.190890 11.222976 6.760359 7.982893 24 C 6.291546 9.291980 9.926316 5.609508 7.129950 25 C 4.977344 7.977238 8.988285 4.475748 6.116432 26 C 5.273681 2.369966 3.620786 2.360646 3.012771 27 C 6.427599 3.618425 2.346101 2.654524 3.657220 28 C 7.590331 4.070281 1.346371 4.037357 4.668667 29 C 7.836061 3.613990 2.350091 4.948531 5.139296 30 C 6.924183 2.343784 3.605894 4.797233 4.700462 31 C 5.610824 1.356928 4.059894 3.683476 3.672308 32 H 8.043572 6.911504 6.816658 4.792595 3.126667 33 H 6.810177 3.413005 5.072893 4.313353 2.133312 34 H 4.118322 4.772390 5.745005 0.977321 3.240404 35 H 2.847631 2.278098 6.220832 3.355077 4.117223 36 H 2.453610 7.246259 10.609985 6.049185 6.882187 37 H 4.423350 8.706483 11.363598 6.572383 7.290180 38 H 6.768853 10.780679 12.682825 7.975945 8.785683 39 H 7.115207 9.734182 9.768851 5.796890 7.455351 40 H 4.919322 7.364943 7.983790 3.631692 5.625113 41 H 6.569770 4.507229 2.584536 2.261185 3.778252 42 H 8.867660 4.502956 2.590950 5.991511 6.106636 43 H 7.360474 2.554612 4.506179 5.763676 5.426628 44 H 4.183739 2.295771 6.144675 3.359310 2.073718 45 H 3.538536 3.824730 6.766942 2.721907 2.044207 46 H 4.193537 4.642354 5.468549 2.623286 5.181305 47 H 3.433449 4.388060 6.569964 3.939857 5.961138 48 H 4.592848 3.471871 4.882131 3.367070 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446247 6.433028 0.000000 9 N 9.149614 11.237958 7.628203 0.000000 10 C 1.317537 1.358380 5.739638 9.921837 0.000000 11 C 2.200613 1.319532 5.666029 11.312232 2.087780 12 C 2.439961 3.603120 3.364688 10.017224 3.477301 13 C 3.301198 4.419311 2.967032 9.999645 4.296975 14 C 4.615592 5.900732 2.476409 10.045319 5.734072 15 C 5.743604 6.938586 3.180595 10.374858 6.788869 16 C 4.730062 6.442855 1.300684 8.885559 5.999743 17 C 6.069585 8.068477 2.302822 7.749390 7.381705 18 C 5.264885 7.383007 1.381667 6.857042 6.568119 19 C 8.225338 10.371343 6.488111 1.157412 9.082849 20 C 5.638357 7.871932 2.467405 5.383559 6.859798 21 C 6.541962 8.786719 3.729540 4.825830 7.718003 22 C 7.256000 9.501031 4.874457 3.505117 8.324505 23 C 7.174898 9.385303 5.086531 2.591370 8.152541 24 C 6.358879 8.532135 4.254288 3.505622 7.340874 25 C 5.538137 7.736770 2.876154 4.827002 6.653623 26 C 4.022548 4.375444 4.426652 11.337044 4.657494 27 C 4.394873 4.490085 5.188091 11.514236 4.783122 28 C 5.475438 5.062821 6.534023 12.829525 5.626654 29 C 6.165493 5.513516 7.204902 13.912942 6.296426 30 C 5.906871 5.416560 6.681880 13.776334 6.201214 31 C 4.902565 4.865383 5.356501 12.553117 5.429412 32 H 2.098306 2.151006 6.362207 9.626097 1.081065 33 H 3.229541 2.145963 6.159847 12.257925 3.146822 34 H 3.250960 5.040488 1.919396 8.150755 4.394032 35 H 5.092215 6.131471 3.316622 10.936885 6.147811 36 H 6.944546 8.963029 3.345285 7.701478 8.241125 37 H 6.912695 9.107595 4.065505 5.629621 8.111732 38 H 8.083592 10.306667 5.830597 3.487352 9.119157 39 H 6.614290 8.679199 4.894444 3.488307 7.477540 40 H 5.132536 7.229318 2.532400 5.639946 6.226899 41 H 4.190538 4.564298 4.939426 10.715966 4.592731 42 H 7.110814 6.237365 8.277518 14.915185 7.119335 43 H 6.700345 6.081507 7.437692 14.683017 6.966220 44 H 3.266164 3.955063 4.073602 10.944296 4.121105 45 H 2.527584 4.182785 2.756310 9.188837 3.751502 46 H 5.641524 6.970087 3.005539 9.657356 6.672249 47 H 6.642031 7.926303 3.474404 10.554435 7.748530 48 H 6.090414 6.952467 4.187091 11.338895 6.994759 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391208 1.551710 0.000000 14 C 4.799093 2.544392 1.563218 0.000000 15 C 5.897951 3.918816 2.562577 1.535153 0.000000 16 C 5.462756 2.976875 2.526383 1.506942 2.481671 17 C 7.239340 4.809247 4.825234 3.916772 4.664976 18 C 6.686708 4.391035 4.274906 3.672837 4.350969 19 C 10.358849 8.947548 8.922153 8.919695 9.277997 20 C 7.392081 5.362212 5.284747 4.937134 5.489400 21 C 8.368772 6.395393 6.521785 6.142929 6.775362 22 C 9.241240 7.469243 7.585889 7.340148 7.892947 23 C 9.242742 7.657917 7.619926 7.538555 7.942973 24 C 8.368264 6.821632 6.596021 6.599906 6.886258 25 C 7.400570 5.630723 5.344957 5.240331 5.575381 26 C 3.313268 2.515616 1.525463 2.537334 2.997957 27 C 3.739370 3.584010 2.536381 3.621036 3.662626 28 C 4.396826 4.719113 3.806072 4.763640 4.651820 29 C 4.696351 5.076617 4.348426 5.118540 5.091737 30 C 4.358727 4.386318 3.844262 4.417078 4.634056 31 C 3.668611 3.103781 2.557277 3.122683 3.614816 32 H 3.131499 4.464129 5.221929 6.638111 7.639226 33 H 1.080373 2.860539 3.598405 4.874905 5.922671 34 H 4.402933 2.664270 1.930552 2.481563 3.076732 35 H 4.909629 2.738030 2.163823 1.091717 2.153292 36 H 8.162216 5.770394 5.884773 4.952557 5.661485 37 H 8.609179 6.547623 6.810471 6.305237 7.047593 38 H 10.072996 8.327166 8.544879 8.268949 8.870008 39 H 8.618375 7.278174 6.937978 7.076290 7.229356 40 H 6.860572 5.149781 4.633886 4.619337 4.804946 41 H 4.035617 3.830582 2.733478 3.865121 3.816600 42 H 5.526375 6.123574 5.431235 6.168405 6.054527 43 H 4.998999 5.062658 4.689747 5.088635 5.344803 44 H 2.720013 1.089653 2.184921 2.812925 4.225002 45 H 3.297558 1.089277 2.176730 2.737800 4.183528 46 H 6.080232 4.222736 2.784164 2.169376 1.091283 47 H 6.848251 4.710691 3.511990 2.171192 1.091842 48 H 5.884074 4.244449 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605413 5.699634 0.000000 20 C 3.598329 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027124 2.500925 3.716496 1.399122 22 C 5.973049 4.402189 3.771721 2.451984 2.418994 23 C 6.320141 5.196308 4.265684 1.433957 2.792189 24 C 5.542440 4.933603 3.763201 2.452099 2.418956 25 C 4.161080 3.753895 2.487165 3.717337 1.398343 26 C 3.869692 6.254444 5.761812 10.288126 6.767197 27 C 4.877260 7.243173 6.561535 10.529909 7.377560 28 C 6.126795 8.530549 7.910202 11.865503 8.754872 29 C 6.576018 8.989356 8.553839 12.909678 9.549050 30 C 5.870180 8.219184 7.962878 12.722571 9.092992 31 C 4.531503 6.861750 6.611894 11.479006 7.764486 32 H 6.786226 7.985487 7.083638 8.881396 7.164820 33 H 5.739802 7.647154 7.230563 11.274375 8.085655 34 H 2.440168 4.189444 3.174839 7.094349 3.780331 35 H 2.120359 4.267170 4.332007 9.797893 5.703127 36 H 3.489466 1.079296 2.205161 6.597049 2.932791 37 H 4.820196 2.742028 2.723897 4.581599 2.158321 38 H 6.858759 5.066115 4.644115 2.672999 3.401445 39 H 6.184534 5.870664 4.631904 2.673274 3.401507 40 H 3.784655 4.022169 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290313 9.774549 6.919992 42 H 7.639168 10.054620 9.629359 13.927619 10.618840 43 H 6.510985 8.775606 8.659552 13.611210 9.864634 44 H 3.387422 5.160564 5.010302 9.858590 6.122776 45 H 2.569728 3.956301 3.547289 8.105652 4.479169 46 H 2.769324 4.791358 4.198149 8.597445 5.102182 47 H 2.685117 4.464711 4.392246 9.448176 5.588259 48 H 3.436938 5.698730 5.407200 10.257801 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031672 9.070634 9.025589 7.924993 6.718393 27 C 8.702103 9.608970 9.365616 8.151570 7.069284 28 C 10.082205 10.990374 10.724502 9.489495 8.430276 29 C 10.838902 11.846025 11.706382 10.526750 9.387001 30 C 10.316524 11.422560 11.444973 10.360284 9.132842 31 C 8.963028 10.091847 10.173756 9.140335 7.882241 32 H 7.933084 8.371641 8.094693 7.336670 6.840902 33 H 9.088243 10.046456 10.107231 9.217160 8.168636 34 H 5.104756 5.995502 5.839035 4.726579 3.538828 35 H 6.797022 8.065424 8.393810 7.543031 6.170841 36 H 2.929254 4.246312 5.260324 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263448 9.056069 8.681106 7.414148 6.432762 42 H 11.915610 12.911991 12.743958 11.543893 10.425602 43 H 11.040872 12.198990 12.304968 11.266947 10.007015 44 H 7.076628 8.228822 8.539773 7.771840 6.543379 45 H 5.409860 6.502984 6.797819 6.086165 4.904907 46 H 6.455295 7.445035 7.325386 6.172381 4.940696 47 H 6.782697 7.941629 8.097453 7.135908 5.821821 48 H 7.837354 8.942453 8.944984 7.838076 6.554923 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625846 5.612883 6.429550 7.189313 7.200387 33 H 3.166043 3.689803 4.094465 4.083587 3.606113 34 H 3.200411 3.617337 4.999668 5.880582 5.636091 35 H 2.762729 4.037457 4.989207 5.046329 4.094286 36 H 7.309002 8.318835 9.600988 10.029792 9.215808 37 H 8.331421 9.142337 10.508215 11.151003 10.504464 38 H 10.045916 10.630008 12.013164 12.838786 12.368835 39 H 8.148932 8.191544 9.476920 10.606738 10.581659 40 H 5.904832 6.139073 7.477999 8.484405 8.322686 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740075 3.988204 4.920612 4.975758 4.040415 45 H 3.461014 4.488537 5.708028 6.129238 5.423519 46 H 3.319630 3.649044 4.727757 5.433455 5.217258 47 H 4.007832 4.724258 5.633811 5.956955 5.404914 48 H 2.671940 3.194774 3.927324 4.236433 3.850197 31 32 33 34 35 31 C 0.000000 32 H 6.466204 0.000000 33 H 3.108870 4.161424 0.000000 34 H 4.434559 5.024633 4.982072 0.000000 35 H 2.827983 7.126641 4.779806 3.483584 0.000000 36 H 7.861038 8.796488 8.574255 5.230108 5.211526 37 H 9.129048 8.394202 9.261535 5.632528 6.806423 38 H 11.022692 9.124348 10.880893 7.017701 8.931492 39 H 9.437531 7.383159 9.493978 5.012688 8.081809 40 H 7.130665 6.480278 7.591221 2.756601 5.632994 41 H 3.363420 5.278924 4.253228 3.182832 4.521336 42 H 3.383811 7.967585 4.847931 6.933368 6.052496 43 H 2.132504 7.986131 4.103025 6.554082 4.562790 44 H 2.800198 5.158833 2.677564 3.644834 2.561063 45 H 4.099027 4.602616 3.783850 2.559401 3.028828 46 H 4.242150 7.415430 6.259513 2.653548 3.060121 47 H 4.428725 8.596359 6.840292 3.881604 2.514093 48 H 3.069356 7.887909 5.750508 3.754557 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317036 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814953 10.099470 7.351496 5.456588 42 H 11.091058 12.233256 13.909942 11.582868 9.502746 43 H 9.723378 11.145004 13.113397 11.541148 9.239230 44 H 6.056227 7.087187 9.032627 8.286737 6.107797 45 H 4.864769 5.513114 7.318789 6.656033 4.598803 46 H 5.798897 6.885452 8.468988 6.399666 4.061957 47 H 5.351662 6.963065 8.869723 7.555613 5.164598 48 H 6.691887 8.110862 9.929660 8.105731 5.719951 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478986 5.974871 4.514100 0.000000 45 H 4.571368 7.187002 6.069613 1.770110 0.000000 46 H 3.490860 6.387153 6.050605 4.763286 4.411695 47 H 4.893555 6.870043 5.983084 4.908913 4.829179 48 H 3.558009 5.131478 4.544743 4.417715 4.745066 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298962 0.0724522 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495540843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000012 0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2934 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1158. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000185 0.000000915 0.000000391 2 9 0.000000428 0.000001147 0.000000541 3 9 -0.000000322 0.000000366 -0.000000137 4 8 -0.000000096 0.000000221 -0.000000298 5 7 0.000000726 -0.000000348 0.000000567 6 7 0.000000606 -0.000000496 0.000000139 7 7 0.000001348 -0.000000303 0.000000507 8 7 -0.000000340 -0.000000280 -0.000000211 9 7 -0.000000464 -0.000002090 -0.000001117 10 6 0.000000805 -0.000000885 0.000000128 11 6 0.000000741 -0.000000378 0.000000618 12 6 0.000000817 0.000000433 0.000000338 13 6 -0.000000199 0.000000289 0.000000252 14 6 -0.000000187 0.000000706 0.000000025 15 6 -0.000000542 0.000000824 -0.000000021 16 6 0.000000259 0.000000600 0.000000387 17 6 0.000000006 0.000000141 0.000000013 18 6 -0.000000065 0.000000100 -0.000000179 19 6 -0.000000373 -0.000001832 -0.000000991 20 6 -0.000000361 -0.000000540 -0.000000338 21 6 -0.000000098 -0.000000629 -0.000000414 22 6 -0.000000278 -0.000001094 -0.000000531 23 6 -0.000000290 -0.000001358 -0.000000713 24 6 -0.000000481 -0.000001130 -0.000000904 25 6 -0.000000486 -0.000000800 -0.000000550 26 6 0.000000226 0.000000577 0.000000195 27 6 -0.000000186 0.000000376 0.000000056 28 6 -0.000000284 0.000000561 0.000000221 29 6 0.000000019 0.000000984 0.000000336 30 6 0.000000110 0.000001174 0.000000494 31 6 -0.000000007 0.000000938 0.000000617 32 1 0.000001022 -0.000001197 0.000000143 33 1 0.000000889 0.000000298 0.000000621 34 1 -0.000000316 -0.000000353 -0.000000048 35 1 -0.000000091 0.000000786 0.000000312 36 1 -0.000000084 0.000000222 0.000000093 37 1 0.000000052 -0.000000514 -0.000000142 38 1 -0.000000083 -0.000001244 -0.000000496 39 1 -0.000000628 -0.000001323 -0.000000956 40 1 -0.000000489 -0.000000572 -0.000000601 41 1 -0.000000332 0.000000060 -0.000000162 42 1 -0.000000056 0.000001113 0.000000369 43 1 0.000000262 0.000001466 0.000000743 44 1 0.000000607 0.000000423 0.000000673 45 1 0.000000557 0.000000021 0.000000313 46 1 -0.000000735 0.000000561 -0.000000253 47 1 -0.000000757 0.000001054 -0.000000036 48 1 -0.000000665 0.000001009 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000082 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 19 71 DE= 7.50D-11 DEPred=-2.08D-11 R=-3.60D+00 Trust test=-3.60D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00269 0.00294 0.00446 0.00698 Eigenvalues --- 0.00858 0.01035 0.01327 0.01587 0.01661 Eigenvalues --- 0.01854 0.01979 0.02107 0.02126 0.02141 Eigenvalues --- 0.02178 0.02190 0.02219 0.02231 0.02238 Eigenvalues --- 0.02241 0.02244 0.02264 0.02270 0.02285 Eigenvalues --- 0.02297 0.02305 0.02319 0.02358 0.02479 Eigenvalues --- 0.02522 0.02916 0.03029 0.03455 0.04393 Eigenvalues --- 0.04858 0.04996 0.05157 0.05456 0.05544 Eigenvalues --- 0.05616 0.05989 0.06752 0.07076 0.07399 Eigenvalues --- 0.07581 0.08562 0.08586 0.09604 0.12768 Eigenvalues --- 0.15108 0.15511 0.15821 0.15975 0.15990 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16011 Eigenvalues --- 0.16022 0.16089 0.16268 0.17357 0.17477 Eigenvalues --- 0.18859 0.19520 0.21452 0.22020 0.22102 Eigenvalues --- 0.22772 0.23089 0.23319 0.23519 0.23719 Eigenvalues --- 0.24141 0.24608 0.24919 0.25000 0.25020 Eigenvalues --- 0.25286 0.25630 0.25808 0.26724 0.27121 Eigenvalues --- 0.28461 0.29433 0.29693 0.30441 0.31425 Eigenvalues --- 0.33081 0.33539 0.34163 0.34549 0.34666 Eigenvalues --- 0.34710 0.34976 0.35004 0.35298 0.35490 Eigenvalues --- 0.35537 0.35572 0.35603 0.35625 0.35702 Eigenvalues --- 0.35962 0.35979 0.36110 0.36347 0.37542 Eigenvalues --- 0.39331 0.40497 0.40911 0.42720 0.42788 Eigenvalues --- 0.43502 0.44977 0.46009 0.46116 0.46884 Eigenvalues --- 0.47104 0.47372 0.47488 0.47964 0.48172 Eigenvalues --- 0.48595 0.49217 0.50170 0.51584 0.52410 Eigenvalues --- 0.52820 0.53640 0.54398 0.55929 0.60078 Eigenvalues --- 0.66166 0.67306 1.30640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.08266712D-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= 1.92137973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91520 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 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D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.667423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926427 6.673793 2 9 0 -1.988848 10.819402 2.821671 3 9 0 2.368150 9.375477 -0.054392 4 8 0 1.084416 8.418268 4.470434 5 7 0 1.125785 11.197755 5.089104 6 7 0 2.143751 10.918682 5.934760 7 7 0 2.701435 12.623946 4.566408 8 7 0 -0.492435 7.381503 6.490009 9 7 0 3.769468 4.254670 11.989878 10 6 0 3.060369 11.797181 5.582687 11 6 0 1.479447 12.213723 4.284225 12 6 0 -0.101774 10.427962 5.116086 13 6 0 -0.055049 9.191344 4.179925 14 6 0 -1.351271 8.339414 4.374022 15 6 0 -1.369239 7.118141 3.444041 16 6 0 -1.478482 7.879643 5.803463 17 6 0 -2.193906 7.228561 8.034223 18 6 0 -0.874599 7.012626 7.765503 19 6 0 2.985454 4.722420 11.278446 20 6 0 0.120964 6.429658 8.682226 21 6 0 -0.114485 6.371205 10.060155 22 6 0 0.818229 5.809899 10.914099 23 6 0 2.013890 5.301712 10.397130 24 6 0 2.264382 5.361690 9.023634 25 6 0 1.322407 5.922173 8.177887 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179239 9.294620 1.966534 28 6 0 1.283832 9.733945 0.658679 29 6 0 0.321194 10.524503 0.058039 30 6 0 -0.790603 10.885543 0.808426 31 6 0 -0.892528 10.445721 2.114777 32 1 0 4.019165 11.848614 6.079443 33 1 0 0.823860 12.619191 3.527252 34 1 0 0.912124 7.972863 5.323128 35 1 0 -2.207682 8.975056 4.140855 36 1 0 -2.744178 7.002740 8.934825 37 1 0 -1.027565 6.781954 10.475301 38 1 0 0.628895 5.770700 11.980348 39 1 0 3.191620 4.967473 8.624423 40 1 0 1.511127 5.963287 7.112429 41 1 0 1.954121 8.677041 2.399298 42 1 0 0.441633 10.846933 -0.968925 43 1 0 -1.578956 11.502571 0.394469 44 1 0 -0.929810 11.080974 4.841722 45 1 0 -0.239749 10.104713 6.147103 46 1 0 -0.487259 6.499174 3.616928 47 1 0 -2.260353 6.514499 3.627480 48 1 0 -1.377487 7.428145 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918011 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647687 4.234244 4.799820 0.000000 5 N 5.482240 3.871090 5.596402 2.847808 0.000000 6 N 5.977746 5.174897 6.188843 3.085208 1.352505 7 N 7.665849 5.319703 5.658217 4.506849 2.188586 8 N 2.551354 5.245484 7.415393 2.764059 4.375494 9 N 9.341984 12.661356 13.162477 9.004837 10.139831 10 C 7.255118 5.837281 6.174178 4.069220 2.084599 11 C 6.630306 4.014009 5.260135 3.820497 1.343540 12 C 4.117957 2.996434 5.825984 2.421319 1.449209 13 C 4.045220 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875233 2.438870 3.849319 15 C 3.697723 3.804023 5.594879 2.960445 5.057135 16 C 1.734535 4.218263 7.165791 2.938627 4.278128 17 C 1.718370 6.332999 9.531384 4.986320 5.953870 18 C 2.540022 6.338341 8.789154 4.083019 5.355366 19 C 8.187359 11.551360 12.266426 7.976357 9.148567 20 C 3.984786 7.620188 9.489794 4.756259 6.054332 21 C 4.699643 8.700307 10.839427 6.072299 7.038835 22 C 6.072252 9.922812 11.637155 6.956670 7.940664 23 C 6.758155 10.190897 11.222983 6.760367 7.982931 24 C 6.291548 9.291982 9.926318 5.609511 7.129977 25 C 4.977346 7.977238 8.988287 4.475750 6.116454 26 C 5.273672 2.369966 3.620786 2.360646 3.012764 27 C 6.427594 3.618425 2.346101 2.654524 3.657215 28 C 7.590326 4.070281 1.346371 4.037356 4.668659 29 C 7.836054 3.613990 2.350091 4.948531 5.139285 30 C 6.924173 2.343783 3.605895 4.797233 4.700449 31 C 5.610812 1.356928 4.059894 3.683476 3.672296 32 H 8.043567 6.911482 6.816611 4.792591 3.126666 33 H 6.810132 3.412977 5.072937 4.313379 2.133313 34 H 4.118318 4.772390 5.745002 0.977321 3.240423 35 H 2.847628 2.278102 6.220825 3.355077 4.117228 36 H 2.453610 7.246246 10.609985 6.049185 6.882174 37 H 4.423347 8.706498 11.363612 6.572398 7.290221 38 H 6.768850 10.780693 12.682838 7.975959 8.785731 39 H 7.115210 9.734180 9.768849 5.796889 7.455372 40 H 4.919326 7.364936 7.983786 3.631687 5.625120 41 H 6.569767 4.507229 2.584536 2.261184 3.778253 42 H 8.867653 4.502956 2.590950 5.991511 6.106624 43 H 7.360462 2.554612 4.506179 5.763676 5.426613 44 H 4.183691 2.295776 6.144688 3.359310 2.073717 45 H 3.538513 3.824739 6.766939 2.721899 2.044207 46 H 4.193557 4.642367 5.468552 2.623272 5.181300 47 H 3.433478 4.388079 6.569963 3.939847 5.961138 48 H 4.592864 3.471895 4.882128 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433060 0.000000 9 N 9.149670 11.238033 7.628202 0.000000 10 C 1.317537 1.358380 5.739674 9.921915 0.000000 11 C 2.200613 1.319532 5.666053 11.312286 2.087780 12 C 2.439962 3.603119 3.364698 10.017238 3.477301 13 C 3.301191 4.419313 2.967039 9.999653 4.296970 14 C 4.615594 5.900733 2.476408 10.045316 5.734073 15 C 5.743596 6.938586 3.180576 10.374831 6.788862 16 C 4.730071 6.442859 1.300684 8.885558 5.999751 17 C 6.069597 8.068474 2.302822 7.749391 7.381715 18 C 5.264915 7.383030 1.381667 6.857042 6.568152 19 C 8.225394 10.371415 6.488109 1.157412 9.082925 20 C 5.638402 7.871975 2.467404 5.383559 6.859851 21 C 6.542023 8.786776 3.729543 4.825830 7.718072 22 C 7.256066 9.501099 4.874459 3.505118 8.324584 23 C 7.174953 9.385368 5.086530 2.591370 8.152613 24 C 6.358919 8.532188 4.254284 3.505622 7.340930 25 C 5.538170 7.736812 2.876149 4.827002 6.653668 26 C 4.022528 4.375434 4.426657 11.337052 4.657473 27 C 4.394847 4.490082 5.188095 11.514244 4.783098 28 C 5.475408 5.062810 6.534027 12.829533 5.626622 29 C 6.165463 5.513492 7.204906 13.912950 6.296389 30 C 5.906846 5.416531 6.681885 13.776342 6.201180 31 C 4.902545 4.865360 5.356506 12.553125 5.429386 32 H 2.098305 2.151006 6.362246 9.626192 1.081065 33 H 3.229542 2.145963 6.159865 12.257971 3.146821 34 H 3.250976 5.040519 1.919402 8.150763 4.394057 35 H 5.092224 6.131470 3.316625 10.936888 6.147815 36 H 6.944555 8.963020 3.345285 7.701481 8.241132 37 H 6.912762 9.107652 4.065511 5.629621 8.111805 38 H 8.083665 10.306741 5.830600 3.487353 9.119244 39 H 6.614318 8.679248 4.894438 3.488307 7.477586 40 H 5.132549 7.229345 2.532391 5.639946 6.226924 41 H 4.190514 4.564308 4.939430 10.715973 4.592714 42 H 7.110782 6.237338 8.277522 14.915193 7.119295 43 H 6.700321 6.081472 7.437697 14.683025 6.966185 44 H 3.266167 3.955060 4.073602 10.944303 4.121105 45 H 2.527589 4.182786 2.756322 9.188843 3.751505 46 H 5.641508 6.970087 3.005516 9.657320 6.672237 47 H 6.642026 7.926303 3.474379 10.554396 7.748526 48 H 6.090403 6.952466 4.187076 11.338867 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897955 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481671 17 C 7.239326 4.809231 4.825229 3.916771 4.664979 18 C 6.686721 4.391035 4.274909 3.672836 4.350958 19 C 10.358900 8.947562 8.922160 8.919692 9.277970 20 C 7.392111 5.362220 5.284753 4.937132 5.489381 21 C 8.368812 6.395410 6.521797 6.142931 6.775344 22 C 9.241288 7.469261 7.585901 7.340149 7.892926 23 C 9.242788 7.657930 7.619933 7.538553 7.942948 24 C 8.368301 6.821637 6.596023 6.599900 6.886231 25 C 7.400599 5.630725 5.344958 5.240325 5.575356 26 C 3.313269 2.515617 1.525463 2.537335 2.997962 27 C 3.739382 3.584011 2.536381 3.621035 3.662625 28 C 4.396833 4.719114 3.806072 4.763639 4.651823 29 C 4.696345 5.076619 4.348426 5.118541 5.091746 30 C 4.358711 4.386320 3.844262 4.417079 4.634069 31 C 3.668596 3.103782 2.557277 3.122685 3.614828 32 H 3.131498 4.464129 5.221922 6.638112 7.639216 33 H 1.080374 2.860538 3.598416 4.874906 5.922682 34 H 4.402961 2.664276 1.930552 2.481556 3.076708 35 H 4.909627 2.738040 2.163824 1.091717 2.153292 36 H 8.162195 5.770374 5.884767 4.952556 5.661491 37 H 8.609219 6.547645 6.810486 6.305242 7.047580 38 H 10.073048 8.327188 8.544893 8.268951 8.869987 39 H 8.618410 7.278174 6.937976 7.076281 7.229327 40 H 6.860590 5.149773 4.633880 4.619326 4.804921 41 H 4.035639 3.830583 2.733478 3.865118 3.816592 42 H 5.526369 6.123576 5.431235 6.168406 6.054536 43 H 4.998976 5.062659 4.689748 5.088638 5.344819 44 H 2.720008 1.089653 2.184922 2.812921 4.225003 45 H 3.297556 1.089277 2.176729 2.737806 4.183528 46 H 6.080237 4.222730 2.784161 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254440 5.761814 10.288134 6.767203 27 C 4.877260 7.243172 6.561538 10.529916 7.377565 28 C 6.126795 8.530548 7.910205 11.865511 8.754877 29 C 6.576018 8.989353 8.553841 12.909685 9.549055 30 C 5.870179 8.219179 7.962880 12.722579 9.092997 31 C 4.531501 6.861744 6.611895 11.479013 7.764491 32 H 6.786238 7.985506 7.083678 8.881488 7.164882 33 H 5.739794 7.647129 7.230567 11.274418 8.085676 34 H 2.440166 4.189444 3.174843 7.094357 3.780338 35 H 2.120360 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820199 2.742020 2.723897 4.581598 2.158321 38 H 6.858760 5.066110 4.644114 2.673000 3.401445 39 H 6.184529 5.870669 4.631904 2.673274 3.401507 40 H 3.784650 4.022175 2.686877 4.590108 2.148096 41 H 4.899688 7.145390 6.290317 9.774556 6.919998 42 H 7.639168 10.054618 9.629361 13.927626 10.618845 43 H 6.510984 8.775600 8.659553 13.611217 9.864638 44 H 3.387404 5.160531 5.010289 9.858596 6.122772 45 H 2.569725 3.956286 3.547288 8.105658 4.479174 46 H 2.769324 4.791361 4.198135 8.597410 5.102158 47 H 2.685116 4.464715 4.392230 9.448139 5.588232 48 H 3.436938 5.698733 5.407190 10.257775 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031683 9.070645 9.025597 7.924995 6.718394 27 C 8.702114 9.608981 9.365623 8.151572 7.069286 28 C 10.082215 10.990385 10.724509 9.489497 8.430278 29 C 10.838913 11.846036 11.706390 10.526752 9.387002 30 C 10.316534 11.422571 11.444981 10.360285 9.132842 31 C 8.963039 10.091858 10.173763 9.140336 7.882242 32 H 7.933167 8.371736 8.094780 7.336736 6.840956 33 H 9.088270 10.046492 10.107269 9.217192 8.168661 34 H 5.104769 5.995514 5.839044 4.726581 3.538830 35 H 6.797030 8.065431 8.393813 7.543029 6.170838 36 H 2.929247 4.246308 5.260327 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263458 9.056080 8.681113 7.414151 6.432764 42 H 11.915621 12.912002 12.743965 11.543895 10.425603 43 H 11.040882 12.199001 12.304975 11.266949 10.007015 44 H 7.076632 8.228829 8.539777 7.771837 6.543372 45 H 5.409875 6.502999 6.797826 6.086162 4.904902 46 H 6.455271 7.445006 7.325354 6.172347 4.940665 47 H 6.782669 7.941596 8.097418 7.135872 5.821789 48 H 7.837339 8.942433 8.944960 7.838049 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625820 5.612850 6.429506 7.189267 7.200347 33 H 3.166059 3.689839 4.094500 4.083605 3.606112 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094283 36 H 7.308996 8.318833 9.600986 10.029788 9.215800 37 H 8.331435 9.142351 10.508229 11.151017 10.504478 38 H 10.045930 10.630022 12.013178 12.838800 12.368849 39 H 8.148930 8.191542 9.476918 10.606736 10.581657 40 H 5.904826 6.139068 7.477995 8.484400 8.322681 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649045 4.727762 5.433466 5.217272 47 H 4.007837 4.724257 5.633814 5.956965 5.404929 48 H 2.671947 3.194772 3.927327 4.236445 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466175 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434558 5.024655 4.982100 0.000000 35 H 2.827981 7.126646 4.779799 3.483582 0.000000 36 H 7.861029 8.796505 8.574221 5.230109 5.211526 37 H 9.129063 8.394290 9.261560 5.632544 6.806436 38 H 11.022706 9.124454 10.880932 7.017715 8.931501 39 H 9.437529 7.383214 9.494010 5.012686 8.081804 40 H 7.130659 6.480308 7.591238 2.756592 5.632986 41 H 3.363420 5.278897 4.253272 3.182830 4.521331 42 H 3.383811 7.967533 4.847948 6.933366 6.052491 43 H 2.132504 7.986090 4.103010 6.554082 4.562788 44 H 2.800208 5.158835 2.677555 3.644835 2.561067 45 H 4.099032 4.602621 3.783845 2.559401 3.028847 46 H 4.242161 7.415413 6.259527 2.653517 3.060121 47 H 4.428739 8.596352 6.840299 3.881580 2.514094 48 H 3.069374 7.887892 5.750525 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317018 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814966 10.099483 7.351495 5.456584 42 H 11.091053 12.233270 13.909956 11.582866 9.502741 43 H 9.723368 11.145018 13.113411 11.541145 9.239224 44 H 6.056188 7.087196 9.032638 8.286731 6.107782 45 H 4.864750 5.513137 7.318809 6.656023 4.598786 46 H 5.798905 6.885433 8.468960 6.399630 4.061927 47 H 5.351671 6.963042 8.869690 7.555577 5.164568 48 H 6.691892 8.110852 9.929642 8.105701 5.719926 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490853 6.387166 6.050621 4.763283 4.411685 47 H 4.893547 6.870054 5.983103 4.908913 4.829181 48 H 3.557998 5.131490 4.544766 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493195021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000050 0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2838 2415. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000027 0.000000616 0.000000193 2 9 0.000000348 0.000001112 0.000000690 3 9 -0.000000394 0.000000394 -0.000000077 4 8 -0.000000118 -0.000000097 0.000000024 5 7 0.000000669 -0.000000081 0.000000420 6 7 0.000000614 -0.000000443 0.000000195 7 7 0.000001139 -0.000000585 0.000000496 8 7 -0.000000131 0.000000287 -0.000000042 9 7 -0.000000601 -0.000002037 -0.000001267 10 6 0.000001057 -0.000000785 0.000000350 11 6 0.000000884 -0.000000284 0.000000423 12 6 0.000000505 0.000000172 0.000000362 13 6 0.000000029 0.000000445 0.000000039 14 6 -0.000000146 0.000000728 0.000000229 15 6 -0.000000587 0.000000835 -0.000000045 16 6 -0.000000345 0.000000372 -0.000000004 17 6 -0.000000112 0.000000258 0.000000052 18 6 -0.000000201 -0.000000135 -0.000000105 19 6 -0.000000052 -0.000002003 -0.000000616 20 6 -0.000000165 -0.000000511 -0.000000326 21 6 -0.000000086 -0.000000679 -0.000000373 22 6 -0.000000216 -0.000001003 -0.000000495 23 6 -0.000000523 -0.000001245 -0.000000872 24 6 -0.000000506 -0.000001183 -0.000000922 25 6 -0.000000491 -0.000000756 -0.000000565 26 6 -0.000000081 0.000000535 0.000000226 27 6 -0.000000213 0.000000368 0.000000091 28 6 -0.000000182 0.000000581 0.000000085 29 6 -0.000000068 0.000000962 0.000000345 30 6 0.000000156 0.000001130 0.000000596 31 6 0.000000230 0.000000919 0.000000462 32 1 0.000001011 -0.000001118 0.000000188 33 1 0.000000951 0.000000199 0.000000630 34 1 -0.000000082 -0.000000128 -0.000000201 35 1 -0.000000056 0.000000939 0.000000363 36 1 -0.000000020 0.000000229 0.000000053 37 1 0.000000090 -0.000000483 -0.000000153 38 1 -0.000000001 -0.000001220 -0.000000498 39 1 -0.000000638 -0.000001415 -0.000000935 40 1 -0.000000568 -0.000000667 -0.000000585 41 1 -0.000000290 0.000000072 -0.000000160 42 1 -0.000000071 0.000001105 0.000000408 43 1 0.000000285 0.000001440 0.000000738 44 1 0.000000651 0.000000498 0.000000603 45 1 0.000000559 0.000000005 0.000000334 46 1 -0.000000811 0.000000562 -0.000000279 47 1 -0.000000798 0.000001048 -0.000000066 48 1 -0.000000653 0.000001045 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000068 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 19 72 DE= -6.91D-11 DEPred=-2.67D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00274 0.00315 0.00455 0.00571 Eigenvalues --- 0.00861 0.01026 0.01353 0.01552 0.01660 Eigenvalues --- 0.01853 0.01986 0.02077 0.02126 0.02140 Eigenvalues --- 0.02178 0.02189 0.02218 0.02231 0.02237 Eigenvalues --- 0.02243 0.02245 0.02264 0.02278 0.02289 Eigenvalues --- 0.02291 0.02299 0.02305 0.02360 0.02482 Eigenvalues --- 0.02519 0.02908 0.03035 0.03457 0.04443 Eigenvalues --- 0.04848 0.04993 0.05160 0.05464 0.05546 Eigenvalues --- 0.05617 0.05983 0.06739 0.07095 0.07353 Eigenvalues --- 0.07638 0.08548 0.08786 0.09603 0.12699 Eigenvalues --- 0.15084 0.15681 0.15826 0.15973 0.15982 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16028 0.16094 0.16272 0.17368 0.17483 Eigenvalues --- 0.18836 0.19513 0.21511 0.22018 0.22212 Eigenvalues --- 0.22765 0.23078 0.23311 0.23495 0.23724 Eigenvalues --- 0.24117 0.24600 0.24894 0.24999 0.25022 Eigenvalues --- 0.25379 0.25553 0.25811 0.26896 0.27731 Eigenvalues --- 0.28510 0.29432 0.29730 0.30400 0.31409 Eigenvalues --- 0.33071 0.33750 0.34189 0.34548 0.34664 Eigenvalues --- 0.34715 0.35019 0.35062 0.35349 0.35494 Eigenvalues --- 0.35545 0.35576 0.35605 0.35633 0.35716 Eigenvalues --- 0.35979 0.36026 0.36159 0.36374 0.37489 Eigenvalues --- 0.39347 0.40547 0.41197 0.42774 0.42957 Eigenvalues --- 0.43515 0.44884 0.46030 0.46115 0.46850 Eigenvalues --- 0.47134 0.47415 0.47665 0.47957 0.48193 Eigenvalues --- 0.48601 0.49358 0.50440 0.51671 0.52728 Eigenvalues --- 0.52792 0.53742 0.54367 0.55905 0.60054 Eigenvalues --- 0.66188 0.67414 1.30597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.01716797D-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: 0.38049 0.61951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 -0.00000 0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 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0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.093117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978140 7.926402 6.673782 2 9 0 -1.988851 10.819407 2.821673 3 9 0 2.368143 9.375481 -0.054395 4 8 0 1.084412 8.418267 4.470431 5 7 0 1.125787 11.197744 5.089113 6 7 0 2.143738 10.918672 5.934788 7 7 0 2.701460 12.623913 4.566422 8 7 0 -0.492436 7.381506 6.490006 9 7 0 3.769481 4.254703 11.989881 10 6 0 3.060370 11.797158 5.582718 11 6 0 1.479472 12.213698 4.284226 12 6 0 -0.101777 10.427961 5.116086 13 6 0 -0.055053 9.191344 4.179923 14 6 0 -1.351276 8.339414 4.374019 15 6 0 -1.369247 7.118145 3.444033 16 6 0 -1.478486 7.879637 5.803458 17 6 0 -2.193911 7.228540 8.034213 18 6 0 -0.874600 7.012621 7.765497 19 6 0 2.985464 4.722446 11.278448 20 6 0 0.120966 6.429660 8.682222 21 6 0 -0.114480 6.371217 10.060153 22 6 0 0.818237 5.809920 10.914098 23 6 0 2.013898 5.301731 10.397130 24 6 0 2.264385 5.361698 9.023632 25 6 0 1.322408 5.922173 8.177884 26 6 0 0.070068 9.649268 2.730203 27 6 0 1.179233 9.294621 1.966531 28 6 0 1.283827 9.733949 0.658678 29 6 0 0.321190 10.524511 0.058040 30 6 0 -0.790607 10.885551 0.808428 31 6 0 -0.892532 10.445726 2.114778 32 1 0 4.019159 11.848588 6.079488 33 1 0 0.823900 12.619163 3.527238 34 1 0 0.912120 7.972864 5.323126 35 1 0 -2.207686 8.975058 4.140856 36 1 0 -2.744183 7.002710 8.934813 37 1 0 -1.027559 6.781969 10.475298 38 1 0 0.628907 5.770728 11.980348 39 1 0 3.191623 4.967478 8.624422 40 1 0 1.511125 5.963280 7.112425 41 1 0 1.954114 8.677040 2.399294 42 1 0 0.441629 10.846942 -0.968923 43 1 0 -1.578958 11.502581 0.394473 44 1 0 -0.929808 11.080978 4.841718 45 1 0 -0.239760 10.104711 6.147102 46 1 0 -0.487267 6.499177 3.616916 47 1 0 -2.260361 6.514503 3.627471 48 1 0 -1.377496 7.428153 2.397800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918019 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647689 4.234244 4.799820 0.000000 5 N 5.482250 3.871097 5.596407 2.847801 0.000000 6 N 5.977744 5.174904 6.188870 3.085213 1.352505 7 N 7.665861 5.319719 5.658212 4.506830 2.188586 8 N 2.551354 5.245483 7.415391 2.764056 4.375480 9 N 9.341984 12.661349 13.162473 9.004832 10.139800 10 C 7.255120 5.837293 6.174199 4.069213 2.084599 11 C 6.630324 4.014022 5.260118 3.820476 1.343540 12 C 4.117970 2.996432 5.825984 2.421319 1.449209 13 C 4.045225 2.869670 4.882134 1.407275 2.499330 14 C 2.847135 2.994435 5.875232 2.438870 3.849318 15 C 3.697715 3.804021 5.594877 2.960448 5.057135 16 C 1.734535 4.218265 7.165790 2.938627 4.278126 17 C 1.718370 6.333004 9.531383 4.986320 5.953871 18 C 2.540022 6.338341 8.789153 4.083018 5.355356 19 C 8.187359 11.551354 12.266423 7.976352 9.148538 20 C 3.984786 7.620186 9.489791 4.756256 6.054314 21 C 4.699643 8.700301 10.839423 6.072293 7.038810 22 C 6.072252 9.922804 11.637150 6.956664 7.940635 23 C 6.758154 10.190892 11.222980 6.760362 7.982904 24 C 6.291547 9.291980 9.926318 5.609509 7.129956 25 C 4.977345 7.977238 8.988287 4.475750 6.116438 26 C 5.273676 2.369966 3.620786 2.360646 3.012769 27 C 6.427595 3.618425 2.346101 2.654524 3.657219 28 C 7.590327 4.070281 1.346371 4.037357 4.668665 29 C 7.836057 3.613990 2.350091 4.948532 5.139292 30 C 6.924178 2.343783 3.605895 4.797233 4.700457 31 C 5.610818 1.356928 4.059894 3.683476 3.672303 32 H 8.043564 6.911495 6.816643 4.792589 3.126666 33 H 6.810159 3.412992 5.072894 4.313352 2.133313 34 H 4.118319 4.772390 5.745003 0.977321 3.240412 35 H 2.847629 2.278104 6.220827 3.355077 4.117228 36 H 2.453610 7.246253 10.609985 6.049186 6.882179 37 H 4.423348 8.706489 11.363605 6.572390 7.290195 38 H 6.768851 10.780683 12.682832 7.975952 8.785699 39 H 7.115209 9.734180 9.768851 5.796889 7.455353 40 H 4.919324 7.364941 7.983789 3.631691 5.625112 41 H 6.569767 4.507229 2.584536 2.261185 3.778255 42 H 8.867656 4.502956 2.590950 5.991511 6.106631 43 H 7.360468 2.554612 4.506179 5.763676 5.426622 44 H 4.183716 2.295773 6.144682 3.359310 2.073718 45 H 3.538523 3.824733 6.766941 2.721902 2.044206 46 H 4.193549 4.642365 5.468548 2.623275 5.181298 47 H 3.433465 4.388078 6.569961 3.939849 5.961137 48 H 4.592857 3.471891 4.882127 3.367063 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446260 6.433038 0.000000 9 N 9.149628 11.237975 7.628202 0.000000 10 C 1.317537 1.358380 5.739650 9.921855 0.000000 11 C 2.200613 1.319532 5.666037 11.312244 2.087780 12 C 2.439961 3.603120 3.364693 10.017226 3.477301 13 C 3.301196 4.419307 2.967036 9.999647 4.296971 14 C 4.615593 5.900730 2.476408 10.045317 5.734070 15 C 5.743599 6.938580 3.180583 10.374842 6.788861 16 C 4.730062 6.442853 1.300684 8.885558 5.999742 17 C 6.069585 8.068474 2.302822 7.749391 7.381705 18 C 5.264893 7.383013 1.381667 6.857042 6.568129 19 C 8.225353 10.371361 6.488109 1.157412 9.082869 20 C 5.638371 7.871945 2.467404 5.383559 6.859815 21 C 6.541982 8.786739 3.729541 4.825831 7.718026 22 C 7.256021 9.501053 4.874458 3.505118 8.324530 23 C 7.174914 9.385320 5.086530 2.591370 8.152560 24 C 6.358889 8.532146 4.254286 3.505622 7.340887 25 C 5.538146 7.736779 2.876151 4.827002 6.653634 26 C 4.022543 4.375435 4.426655 11.337047 4.657485 27 C 4.394869 4.490077 5.188093 11.514239 4.783113 28 C 5.475432 5.062810 6.534026 12.829528 5.626643 29 C 6.165486 5.513501 7.204905 13.912945 6.296412 30 C 5.906864 5.416544 6.681883 13.776336 6.201201 31 C 4.902559 4.865371 5.356505 12.553119 5.429402 32 H 2.098305 2.151006 6.362220 9.626120 1.081065 33 H 3.229542 2.145963 6.159853 12.257935 3.146822 34 H 3.250969 5.040495 1.919399 8.150758 4.394040 35 H 5.092222 6.131473 3.316624 10.936886 6.147815 36 H 6.944543 8.963023 3.345285 7.701481 8.241123 37 H 6.912718 9.107617 4.065507 5.629621 8.111758 38 H 8.083615 10.306692 5.830598 3.487353 9.119185 39 H 6.614295 8.679205 4.894441 3.488307 7.477547 40 H 5.132538 7.229319 2.532395 5.639946 6.226901 41 H 4.190536 4.564294 4.939428 10.715969 4.592725 42 H 7.110805 6.237348 8.277521 14.915188 7.119320 43 H 6.700337 6.081491 7.437696 14.683019 6.966206 44 H 3.266164 3.955065 4.073604 10.944295 4.121106 45 H 2.527583 4.182786 2.756316 9.188835 3.751502 46 H 5.641513 6.970074 3.005525 9.657335 6.672234 47 H 6.642026 7.926297 3.474387 10.554412 7.748524 48 H 6.090411 6.952462 4.187082 11.338879 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391205 1.551710 0.000000 14 C 4.799091 2.544393 1.563218 0.000000 15 C 5.897947 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976871 2.526381 1.506942 2.481671 17 C 7.239333 4.809239 4.825232 3.916771 4.664977 18 C 6.686712 4.391035 4.274908 3.672837 4.350961 19 C 10.358862 8.947551 8.922155 8.919693 9.277981 20 C 7.392091 5.362215 5.284750 4.937133 5.489387 21 C 8.368787 6.395399 6.521790 6.142930 6.775351 22 C 9.241256 7.469249 7.585894 7.340148 7.892934 23 C 9.242754 7.657920 7.619929 7.538553 7.942958 24 C 8.368271 6.821632 6.596022 6.599902 6.886241 25 C 7.400576 5.630723 5.344958 5.240328 5.575366 26 C 3.313262 2.515617 1.525463 2.537334 2.997960 27 C 3.739366 3.584012 2.536381 3.621034 3.662623 28 C 4.396821 4.719114 3.806072 4.763638 4.651821 29 C 4.696341 5.076618 4.348426 5.118541 5.091744 30 C 4.358716 4.386318 3.844262 4.417080 4.634067 31 C 3.668601 3.103781 2.557277 3.122685 3.614826 32 H 3.131498 4.464128 5.221925 6.638110 7.639217 33 H 1.080374 2.860539 3.598403 4.874903 5.922670 34 H 4.402939 2.664274 1.930552 2.481557 3.076714 35 H 4.909631 2.738038 2.163824 1.091717 2.153292 36 H 8.162207 5.770384 5.884770 4.952556 5.661487 37 H 8.609196 6.547632 6.810477 6.305239 7.047584 38 H 10.073014 8.327173 8.544884 8.268949 8.869996 39 H 8.618379 7.278171 6.937977 7.076285 7.229338 40 H 6.860571 5.149777 4.633884 4.619331 4.804930 41 H 4.035617 3.830584 2.733478 3.865117 3.816590 42 H 5.526366 6.123575 5.431235 6.168406 6.054534 43 H 4.998986 5.062657 4.689748 5.088639 5.344817 44 H 2.720015 1.089653 2.184922 2.812926 4.225006 45 H 3.297558 1.089277 2.176729 2.737803 4.183527 46 H 6.080224 4.222731 2.784161 2.169376 1.091283 47 H 6.848249 4.710692 3.511989 2.171191 1.091842 48 H 5.884073 4.244453 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542439 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869691 6.254442 5.761813 10.288129 6.767200 27 C 4.877259 7.243173 6.561537 10.529912 7.377563 28 C 6.126794 8.530548 7.910203 11.865507 8.754875 29 C 6.576019 8.989354 8.553840 12.909681 9.549053 30 C 5.870180 8.219182 7.962880 12.722574 9.092995 31 C 4.531502 6.861748 6.611895 11.479008 7.764489 32 H 6.786226 7.985489 7.083649 8.881419 7.164839 33 H 5.739797 7.647145 7.230565 11.274385 8.085662 34 H 2.440166 4.189444 3.174841 7.094352 3.780335 35 H 2.120360 4.267170 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644114 2.672999 3.401445 39 H 6.184531 5.870667 4.631904 2.673275 3.401507 40 H 3.784652 4.022172 2.686876 4.590108 2.148096 41 H 4.899687 7.145389 6.290315 9.774552 6.919996 42 H 7.639168 10.054619 9.629361 13.927622 10.618843 43 H 6.510986 8.775604 8.659553 13.611212 9.864637 44 H 3.387415 5.160549 5.010296 9.858589 6.122774 45 H 2.569725 3.956293 3.547288 8.105650 4.479170 46 H 2.769324 4.791359 4.198140 8.597425 5.102168 47 H 2.685115 4.464711 4.392234 9.448154 5.588241 48 H 3.436938 5.698730 5.407194 10.257786 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031677 9.070639 9.025592 7.924994 6.718394 27 C 8.702108 9.608976 9.365619 8.151571 7.069286 28 C 10.082210 10.990379 10.724505 9.489496 8.430278 29 C 10.838907 11.846030 11.706386 10.526751 9.387002 30 C 10.316528 11.422564 11.444976 10.360285 9.132843 31 C 8.963033 10.091851 10.173759 9.140335 7.882242 32 H 7.933111 8.371671 8.094717 7.336685 6.840915 33 H 9.088254 10.046469 10.107241 9.217166 8.168641 34 H 5.104763 5.995508 5.839039 4.726580 3.538829 35 H 6.797026 8.065427 8.393811 7.543030 6.170840 36 H 2.929251 4.246311 5.260326 5.271296 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263453 9.056075 8.681110 7.414150 6.432764 42 H 11.915615 12.911996 12.743962 11.543895 10.425603 43 H 11.040876 12.198994 12.304971 11.266948 10.007016 44 H 7.076628 8.228823 8.539772 7.771836 6.543375 45 H 5.409865 6.502988 6.797818 6.086160 4.904903 46 H 6.455281 7.445018 7.325367 6.172361 4.940677 47 H 6.782679 7.941609 8.097431 7.135885 5.821800 48 H 7.837344 8.942441 8.944970 7.838060 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625836 5.612873 6.429535 7.189297 7.200372 33 H 3.166039 3.689803 4.094463 4.083580 3.606102 34 H 3.200411 3.617336 4.999666 5.880581 5.636090 35 H 2.762728 4.037453 4.989203 5.046326 4.094285 36 H 7.308999 8.318834 9.600987 10.029790 9.215804 37 H 8.331427 9.142344 10.508221 11.151009 10.504470 38 H 10.045922 10.630014 12.013170 12.838792 12.368841 39 H 8.148931 8.191543 9.476920 10.606738 10.581658 40 H 5.904830 6.139072 7.477999 8.484404 8.322685 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740080 3.988210 4.920619 4.975764 4.040420 45 H 3.461014 4.488536 5.708028 6.129239 5.423521 46 H 3.319633 3.649041 4.727758 5.433462 5.217269 47 H 4.007836 4.724255 5.633812 5.956963 5.404927 48 H 2.671945 3.194771 3.927325 4.236443 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466193 0.000000 33 H 3.108860 4.161423 0.000000 34 H 4.434559 5.024640 4.982077 0.000000 35 H 2.827983 7.126645 4.779806 3.483582 0.000000 36 H 7.861033 8.796489 8.574243 5.230109 5.211526 37 H 9.129054 8.394232 9.261548 5.632536 6.806430 38 H 11.022697 9.124382 10.880908 7.017708 8.931496 39 H 9.437530 7.383168 9.493981 5.012687 8.081806 40 H 7.130663 6.480281 7.591220 2.756597 5.632990 41 H 3.363420 5.278916 4.253232 3.182830 4.521331 42 H 3.383811 7.967567 4.847924 6.933367 6.052493 43 H 2.132504 7.986115 4.103012 6.554082 4.562791 44 H 2.800203 5.158834 2.677566 3.644836 2.561070 45 H 4.099028 4.602616 3.783851 2.559402 3.028840 46 H 4.242159 7.415413 6.259508 2.653525 3.060121 47 H 4.428737 8.596350 6.840292 3.881585 2.514094 48 H 3.069371 7.887900 5.750510 3.754542 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814959 10.099477 7.351496 5.456587 42 H 11.091056 12.233263 13.909948 11.582868 9.502745 43 H 9.723374 11.145010 13.113402 11.541147 9.239229 44 H 6.056208 7.087190 9.032629 8.286732 6.107790 45 H 4.864759 5.513123 7.318795 6.656025 4.598793 46 H 5.798900 6.885441 8.468972 6.399645 4.061938 47 H 5.351664 6.963051 8.869703 7.555590 5.164577 48 H 6.691888 8.110855 9.929649 8.105713 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974878 4.514104 0.000000 45 H 4.571367 7.187003 6.069615 1.770110 0.000000 46 H 3.490850 6.387162 6.050618 4.763286 4.411687 47 H 4.893546 6.870053 5.983102 4.908917 4.829179 48 H 3.557998 5.131488 4.544763 4.417725 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724521 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4498119173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000023 -0.000003 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000034 0.000000780 0.000000256 2 9 0.000000325 0.000001100 0.000000667 3 9 -0.000000442 0.000000418 -0.000000041 4 8 -0.000000148 0.000000011 -0.000000091 5 7 0.000000719 -0.000000107 0.000000306 6 7 0.000000839 -0.000000664 0.000000231 7 7 0.000000834 -0.000000515 0.000000467 8 7 -0.000000229 -0.000000016 -0.000000119 9 7 -0.000000496 -0.000002136 -0.000001168 10 6 0.000001006 -0.000000836 0.000000310 11 6 0.000000983 0.000000017 0.000000460 12 6 0.000000479 0.000000170 0.000000365 13 6 0.000000034 0.000000350 0.000000189 14 6 -0.000000178 0.000000660 0.000000158 15 6 -0.000000584 0.000000806 -0.000000078 16 6 -0.000000219 0.000000489 0.000000108 17 6 -0.000000052 0.000000336 0.000000108 18 6 -0.000000139 -0.000000104 -0.000000205 19 6 -0.000000385 -0.000001774 -0.000000923 20 6 -0.000000212 -0.000000508 -0.000000329 21 6 -0.000000080 -0.000000679 -0.000000353 22 6 -0.000000173 -0.000001101 -0.000000542 23 6 -0.000000357 -0.000001358 -0.000000773 24 6 -0.000000498 -0.000001163 -0.000000782 25 6 -0.000000449 -0.000000753 -0.000000564 26 6 0.000000036 0.000000510 0.000000253 27 6 -0.000000162 0.000000376 0.000000021 28 6 -0.000000138 0.000000569 0.000000065 29 6 -0.000000050 0.000000938 0.000000370 30 6 0.000000156 0.000001139 0.000000510 31 6 0.000000126 0.000000982 0.000000487 32 1 0.000001024 -0.000001156 0.000000174 33 1 0.000000970 0.000000177 0.000000730 34 1 -0.000000137 -0.000000165 -0.000000149 35 1 -0.000000048 0.000000924 0.000000365 36 1 -0.000000033 0.000000256 0.000000076 37 1 0.000000070 -0.000000507 -0.000000155 38 1 -0.000000041 -0.000001254 -0.000000514 39 1 -0.000000644 -0.000001371 -0.000000943 40 1 -0.000000540 -0.000000615 -0.000000581 41 1 -0.000000293 0.000000084 -0.000000139 42 1 -0.000000066 0.000001101 0.000000406 43 1 0.000000269 0.000001432 0.000000744 44 1 0.000000656 0.000000464 0.000000603 45 1 0.000000539 0.000000035 0.000000364 46 1 -0.000000805 0.000000572 -0.000000273 47 1 -0.000000779 0.000001056 -0.000000068 48 1 -0.000000653 0.000001029 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002136 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000036 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 19 73 DE= 1.23D-11 DEPred=-3.09D-11 R=-3.97D-01 Trust test=-3.97D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00258 0.00299 0.00437 0.00572 Eigenvalues --- 0.00854 0.01026 0.01292 0.01552 0.01659 Eigenvalues --- 0.01853 0.01982 0.02064 0.02126 0.02142 Eigenvalues --- 0.02178 0.02190 0.02218 0.02231 0.02238 Eigenvalues --- 0.02241 0.02245 0.02264 0.02273 0.02285 Eigenvalues --- 0.02295 0.02302 0.02309 0.02359 0.02474 Eigenvalues --- 0.02521 0.02906 0.02972 0.03463 0.04382 Eigenvalues --- 0.04843 0.04977 0.05145 0.05471 0.05557 Eigenvalues --- 0.05620 0.05980 0.06752 0.07069 0.07367 Eigenvalues --- 0.07543 0.08530 0.08679 0.09625 0.12807 Eigenvalues --- 0.15204 0.15483 0.15828 0.15977 0.15987 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16014 Eigenvalues --- 0.16022 0.16089 0.16271 0.17343 0.17644 Eigenvalues --- 0.18945 0.19545 0.21366 0.21999 0.22036 Eigenvalues --- 0.22679 0.23089 0.23214 0.23472 0.23705 Eigenvalues --- 0.24125 0.24619 0.24908 0.25003 0.25024 Eigenvalues --- 0.25280 0.25522 0.25799 0.26764 0.27046 Eigenvalues --- 0.28482 0.29443 0.29693 0.30567 0.31480 Eigenvalues --- 0.33072 0.33652 0.34130 0.34554 0.34686 Eigenvalues --- 0.34709 0.34974 0.35011 0.35285 0.35489 Eigenvalues --- 0.35536 0.35571 0.35601 0.35623 0.35711 Eigenvalues --- 0.35967 0.35993 0.36126 0.36322 0.37553 Eigenvalues --- 0.39153 0.40427 0.40999 0.42728 0.42787 Eigenvalues --- 0.43533 0.44944 0.45968 0.46112 0.46844 Eigenvalues --- 0.47090 0.47406 0.47484 0.47988 0.48179 Eigenvalues --- 0.48602 0.49124 0.50137 0.51665 0.52428 Eigenvalues --- 0.52783 0.53590 0.54436 0.55903 0.60074 Eigenvalues --- 0.65931 0.67327 1.30644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.43980364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44610547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 0.00000 0.00000 1.85725 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 -0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 -0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 -0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00001 0.00001 1.27170 D6 -0.83569 -0.00000 0.00000 0.00001 0.00001 -0.83568 D7 -2.93455 0.00000 0.00000 0.00001 0.00001 -2.93454 D8 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00001 0.00001 3.11833 D10 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00001 -0.00001 -3.11621 D13 0.03450 -0.00000 0.00000 -0.00001 -0.00001 0.03449 D14 -1.55882 0.00000 0.00000 0.00002 0.00002 -1.55880 D15 2.58203 0.00000 0.00000 0.00002 0.00002 2.58205 D16 0.54244 0.00000 0.00000 0.00002 0.00002 0.54246 D17 1.55321 0.00000 0.00000 0.00003 0.00003 1.55324 D18 -0.58913 0.00000 0.00000 0.00003 0.00003 -0.58910 D19 -2.62872 0.00000 0.00000 0.00003 0.00003 -2.62869 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12023 0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.92747 0.00000 0.00000 0.00001 0.00001 0.92748 D31 3.04251 0.00000 0.00000 0.00001 0.00001 3.04252 D32 -1.12208 0.00000 0.00000 0.00001 0.00001 -1.12207 D33 3.05315 0.00000 0.00000 0.00001 0.00001 3.05317 D34 -1.11499 0.00000 0.00000 0.00001 0.00001 -1.11498 D35 1.00360 0.00000 0.00000 0.00001 0.00001 1.00362 D36 -1.13975 -0.00000 0.00000 0.00001 0.00001 -1.13974 D37 0.97529 0.00000 0.00000 0.00001 0.00001 0.97530 D38 3.09388 0.00000 0.00000 0.00001 0.00001 3.09389 D39 -1.05532 -0.00000 0.00000 0.00000 0.00000 -1.05532 D40 1.07456 0.00000 0.00000 0.00000 0.00000 1.07456 D41 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D42 3.11846 0.00000 0.00000 0.00000 0.00000 3.11847 D43 -1.03484 0.00000 0.00000 0.00000 0.00000 -1.03484 D44 1.03060 0.00000 0.00000 0.00000 0.00000 1.03061 D45 1.00824 -0.00000 0.00000 0.00000 0.00000 1.00825 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13813 D47 -1.07962 -0.00000 0.00000 0.00000 0.00000 -1.07961 D48 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00996 D49 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D50 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 D51 -1.05846 -0.00000 0.00000 -0.00000 -0.00000 -1.05847 D52 -2.10662 -0.00000 0.00000 -0.00000 -0.00000 -2.10662 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00373 0.00000 0.00000 0.00000 0.00000 1.00373 D55 3.09775 0.00000 0.00000 0.00000 0.00000 3.09776 D56 -1.09494 0.00000 0.00000 0.00000 0.00000 -1.09494 D57 -1.14028 -0.00000 0.00000 0.00000 0.00000 -1.14027 D58 0.95375 -0.00000 0.00000 0.00000 0.00000 0.95375 D59 3.04425 -0.00000 0.00000 0.00000 0.00000 3.04425 D60 3.08035 -0.00000 0.00000 0.00000 0.00000 3.08035 D61 -1.10881 0.00000 0.00000 0.00000 0.00000 -1.10880 D62 0.98169 0.00000 0.00000 0.00000 0.00000 0.98169 D63 2.38685 -0.00000 0.00000 -0.00002 -0.00002 2.38682 D64 -0.78612 -0.00000 0.00000 -0.00002 -0.00002 -0.78614 D65 -1.74343 -0.00000 0.00000 -0.00003 -0.00003 -1.74345 D66 1.36679 -0.00000 0.00000 -0.00002 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0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.11767 -0.00000 0.00000 -0.00000 -0.00000 -3.11767 D88 0.01491 -0.00000 0.00000 -0.00000 -0.00000 0.01491 D89 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D90 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D91 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D92 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D93 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D94 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D95 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D96 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01156 -0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.311909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.926441 6.673797 2 9 0 -1.988848 10.819397 2.821670 3 9 0 2.368155 9.375478 -0.054389 4 8 0 1.084420 8.418270 4.470437 5 7 0 1.125780 11.197761 5.089101 6 7 0 2.143752 10.918691 5.934752 7 7 0 2.701419 12.623965 4.566406 8 7 0 -0.492434 7.381500 6.490009 9 7 0 3.769460 4.254650 11.989875 10 6 0 3.060363 11.797197 5.582679 11 6 0 1.479433 12.213736 4.284226 12 6 0 -0.101774 10.427963 5.116086 13 6 0 -0.055046 9.191345 4.179926 14 6 0 -1.351267 8.339412 4.374022 15 6 0 -1.369231 7.118138 3.444043 16 6 0 -1.478480 7.879643 5.803464 17 6 0 -2.193902 7.228575 8.034227 18 6 0 -0.874597 7.012630 7.765505 19 6 0 2.985448 4.722404 11.278444 20 6 0 0.120965 6.429657 8.682227 21 6 0 -0.114480 6.371213 10.060157 22 6 0 0.818232 5.809903 10.914100 23 6 0 2.013887 5.301702 10.397129 24 6 0 2.264373 5.361670 9.023631 25 6 0 1.322401 5.922157 8.177885 26 6 0 0.070076 9.649266 2.730205 27 6 0 1.179243 9.294621 1.966536 28 6 0 1.283836 9.733944 0.658681 29 6 0 0.321196 10.524499 0.058039 30 6 0 -0.790603 10.885538 0.808425 31 6 0 -0.892527 10.445717 2.114777 32 1 0 4.019161 11.848634 6.079432 33 1 0 0.823840 12.619204 3.527258 34 1 0 0.912127 7.972863 5.323129 35 1 0 -2.207679 8.975051 4.140852 36 1 0 -2.744172 7.002760 8.934832 37 1 0 -1.027554 6.781973 10.475305 38 1 0 0.628903 5.770710 11.980350 39 1 0 3.191606 4.967441 8.624418 40 1 0 1.511116 5.963265 7.112426 41 1 0 1.954126 8.677044 2.399301 42 1 0 0.441634 10.846928 -0.968925 43 1 0 -1.578957 11.502563 0.394467 44 1 0 -0.929814 11.080971 4.841722 45 1 0 -0.239747 10.104714 6.147104 46 1 0 -0.487251 6.499172 3.616933 47 1 0 -2.260345 6.514495 3.627479 48 1 0 -1.377476 7.428140 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918003 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647685 4.234244 4.799820 0.000000 5 N 5.482230 3.871087 5.596401 2.847811 0.000000 6 N 5.977741 5.174893 6.188835 3.085208 1.352506 7 N 7.665838 5.319697 5.658223 4.506858 2.188586 8 N 2.551354 5.245484 7.415394 2.764061 4.375501 9 N 9.341984 12.661359 13.162479 9.004839 10.139848 10 C 7.255112 5.837276 6.174174 4.069224 2.084599 11 C 6.630293 4.014003 5.260144 3.820507 1.343540 12 C 4.117946 2.996433 5.825984 2.421319 1.449209 13 C 4.045216 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994433 5.875233 2.438870 3.849320 15 C 3.697730 3.804023 5.594879 2.960445 5.057136 16 C 1.734535 4.218260 7.165791 2.938628 4.278129 17 C 1.718370 6.332993 9.531384 4.986319 5.953864 18 C 2.540022 6.338338 8.789154 4.083019 5.355368 19 C 8.187359 11.551363 12.266428 7.976359 9.148584 20 C 3.984786 7.620188 9.489794 4.756260 6.054340 21 C 4.699643 8.700304 10.839425 6.072296 7.038836 22 C 6.072252 9.922810 11.637154 6.956668 7.940668 23 C 6.758154 10.190899 11.222985 6.760369 7.982945 24 C 6.291548 9.291985 9.926323 5.609516 7.129998 25 C 4.977346 7.977241 8.988291 4.475756 6.116473 26 C 5.273668 2.369966 3.620786 2.360646 3.012763 27 C 6.427592 3.618425 2.346101 2.654525 3.657215 28 C 7.590324 4.070281 1.346371 4.037357 4.668658 29 C 7.836051 3.613990 2.350091 4.948532 5.139283 30 C 6.924168 2.343784 3.605895 4.797233 4.700446 31 C 5.610806 1.356928 4.059894 3.683476 3.672294 32 H 8.043563 6.911477 6.816604 4.792595 3.126666 33 H 6.810116 3.412972 5.072954 4.313390 2.133313 34 H 4.118317 4.772390 5.745002 0.977321 3.240430 35 H 2.847627 2.278100 6.220824 3.355077 4.117228 36 H 2.453610 7.246239 10.609985 6.049183 6.882166 37 H 4.423347 8.706492 11.363607 6.572393 7.290214 38 H 6.768851 10.780690 12.682835 7.975956 8.785732 39 H 7.115209 9.734186 9.768857 5.796897 7.455400 40 H 4.919325 7.364941 7.983794 3.631698 5.625147 41 H 6.569767 4.507229 2.584536 2.261185 3.778254 42 H 8.867650 4.502956 2.590950 5.991512 6.106622 43 H 7.360456 2.554612 4.506179 5.763676 5.426610 44 H 4.183676 2.295776 6.144689 3.359310 2.073717 45 H 3.538503 3.824740 6.766938 2.721897 2.044208 46 H 4.193564 4.642368 5.468555 2.623272 5.181302 47 H 3.433490 4.388077 6.569961 3.939847 5.961138 48 H 4.592871 3.471896 4.882125 3.367057 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446291 6.433070 0.000000 9 N 9.149693 11.238062 7.628202 0.000000 10 C 1.317537 1.358380 5.739686 9.921945 0.000000 11 C 2.200613 1.319532 5.666061 11.312308 2.087780 12 C 2.439962 3.603119 3.364701 10.017247 3.477301 13 C 3.301189 4.419316 2.967041 9.999656 4.296971 14 C 4.615595 5.900735 2.476407 10.045315 5.734075 15 C 5.743595 6.938590 3.180572 10.374823 6.788863 16 C 4.730075 6.442861 1.300684 8.885558 5.999756 17 C 6.069596 8.068469 2.302822 7.749392 7.381713 18 C 5.264922 7.383035 1.381667 6.857042 6.568160 19 C 8.225416 10.371441 6.488110 1.157412 9.082954 20 C 5.638414 7.871987 2.467404 5.383559 6.859865 21 C 6.542029 8.786780 3.729543 4.825831 7.718079 22 C 7.256075 9.501108 4.874459 3.505118 8.324596 23 C 7.174973 9.385391 5.086530 2.591370 8.152637 24 C 6.358947 8.532221 4.254285 3.505622 7.340964 25 C 5.538196 7.736841 2.876149 4.827002 6.653698 26 C 4.022523 4.375436 4.426658 11.337055 4.657471 27 C 4.394840 4.490087 5.188096 11.514246 4.783095 28 C 5.475400 5.062814 6.534028 12.829535 5.626618 29 C 6.165456 5.513492 7.204906 13.912953 6.296384 30 C 5.906840 5.416527 6.681884 13.776345 6.201174 31 C 4.902540 4.865357 5.356506 12.553128 5.429382 32 H 2.098305 2.151006 6.362260 9.626229 1.081066 33 H 3.229542 2.145963 6.159871 12.257991 3.146822 34 H 3.250982 5.040530 1.919404 8.150765 4.394066 35 H 5.092225 6.131469 3.316626 10.936889 6.147815 36 H 6.944552 8.963011 3.345285 7.701481 8.241127 37 H 6.912759 9.107645 4.065510 5.629621 8.111802 38 H 8.083671 10.306745 5.830599 3.487353 9.119251 39 H 6.614354 8.679292 4.894439 3.488307 7.477631 40 H 5.132581 7.229383 2.532391 5.639946 6.226962 41 H 4.190507 4.564316 4.939432 10.715975 4.592714 42 H 7.110774 6.237338 8.277522 14.915196 7.119289 43 H 6.700315 6.081467 7.437696 14.683028 6.966178 44 H 3.266168 3.955058 4.073602 10.944310 4.121105 45 H 2.527591 4.182785 2.756326 9.188851 3.751506 46 H 5.641508 6.970094 3.005511 9.657310 6.672241 47 H 6.642027 7.926306 3.474376 10.554389 7.748528 48 H 6.090399 6.952467 4.187073 11.338859 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391217 1.551710 0.000000 14 C 4.799095 2.544393 1.563219 0.000000 15 C 5.897958 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976867 2.526381 1.506942 2.481671 17 C 7.239318 4.809223 4.825226 3.916771 4.664984 18 C 6.686723 4.391033 4.274908 3.672836 4.350957 19 C 10.358920 8.947570 8.922163 8.919692 9.277964 20 C 7.392119 5.362222 5.284753 4.937131 5.489377 21 C 8.368812 6.395406 6.521794 6.142930 6.775343 22 C 9.241293 7.469261 7.585899 7.340148 7.892923 23 C 9.242805 7.657936 7.619935 7.538552 7.942942 24 C 8.368327 6.821648 6.596029 6.599899 6.886223 25 C 7.400622 5.630735 5.344963 5.240324 5.575349 26 C 3.313272 2.515617 1.525463 2.537334 2.997962 27 C 3.739390 3.584011 2.536381 3.621035 3.662625 28 C 4.396840 4.719114 3.806072 4.763638 4.651822 29 C 4.696348 5.076619 4.348426 5.118540 5.091745 30 C 4.358711 4.386320 3.844262 4.417078 4.634069 31 C 3.668595 3.103782 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221922 6.638115 7.639217 33 H 1.080373 2.860537 3.598422 4.874907 5.922687 34 H 4.402972 2.664278 1.930553 2.481555 3.076705 35 H 4.909626 2.738041 2.163825 1.091717 2.153292 36 H 8.162184 5.770364 5.884763 4.952556 5.661496 37 H 8.609210 6.547636 6.810480 6.305241 7.047581 38 H 10.073049 8.327185 8.544890 8.268950 8.869986 39 H 8.618445 7.278190 6.937984 7.076281 7.229317 40 H 6.860620 5.149788 4.633888 4.619326 4.804911 41 H 4.035650 3.830583 2.733478 3.865119 3.816592 42 H 5.526372 6.123576 5.431235 6.168405 6.054535 43 H 4.998974 5.062659 4.689747 5.088637 5.344818 44 H 2.720005 1.089653 2.184921 2.812919 4.225002 45 H 3.297554 1.089277 2.176729 2.737808 4.183529 46 H 6.080244 4.222731 2.784162 2.169376 1.091283 47 H 6.848256 4.710691 3.511989 2.171191 1.091842 48 H 5.884082 4.244453 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717338 1.398343 26 C 3.869690 6.254437 5.761813 10.288136 6.767203 27 C 4.877260 7.243171 6.561538 10.529918 7.377566 28 C 6.126794 8.530547 7.910204 11.865513 8.754878 29 C 6.576017 8.989350 8.553840 12.909688 9.549055 30 C 5.870177 8.219175 7.962878 12.722581 9.092997 31 C 4.531499 6.861740 6.611894 11.479016 7.764491 32 H 6.786243 7.985507 7.083689 8.881523 7.164900 33 H 5.739793 7.647118 7.230567 11.274435 8.085681 34 H 2.440167 4.189443 3.174843 7.094359 3.780339 35 H 2.120360 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644115 2.673000 3.401445 39 H 6.184530 5.870668 4.631904 2.673275 3.401507 40 H 3.784650 4.022174 2.686876 4.590108 2.148096 41 H 4.899689 7.145390 6.290317 9.774558 6.920000 42 H 7.639167 10.054615 9.629360 13.927629 10.618844 43 H 6.510982 8.775595 8.659551 13.611220 9.864638 44 H 3.387400 5.160519 5.010285 9.858602 6.122772 45 H 2.569725 3.956278 3.547287 8.105665 4.479175 46 H 2.769324 4.791365 4.198133 8.597400 5.102153 47 H 2.685117 4.464724 4.392231 9.448132 5.588230 48 H 3.436938 5.698737 5.407189 10.257768 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070644 9.025598 7.925000 6.718398 27 C 8.702111 9.608980 9.365625 8.151577 7.069290 28 C 10.082213 10.990383 10.724510 9.489501 8.430282 29 C 10.838910 11.846034 11.706391 10.526756 9.387005 30 C 10.316531 11.422569 11.444982 10.360289 9.132846 31 C 8.963036 10.091856 10.173765 9.140340 7.882245 32 H 7.933177 8.371752 8.094810 7.336777 6.840990 33 H 9.088268 10.046495 10.107283 9.217215 8.168680 34 H 5.104767 5.995513 5.839045 4.726586 3.538835 35 H 6.797031 8.065432 8.393813 7.543030 6.170839 36 H 2.929248 4.246309 5.260327 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263456 9.056079 8.681115 7.414156 6.432769 42 H 11.915618 12.912000 12.743967 11.543899 10.425606 43 H 11.040879 12.198999 12.304976 11.266953 10.007018 44 H 7.076627 8.228827 8.539781 7.771846 6.543379 45 H 5.409872 6.502998 6.797831 6.086172 4.904912 46 H 6.455267 7.445000 7.325345 6.172336 4.940655 47 H 6.782670 7.941595 8.097412 7.135863 5.821781 48 H 7.837337 8.942430 8.944954 7.838041 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625817 5.612846 6.429499 7.189259 7.200340 33 H 3.166068 3.689854 4.094516 4.083616 3.606117 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037452 4.989200 5.046322 4.094281 36 H 7.308993 8.318832 9.600984 10.029785 9.215795 37 H 8.331430 9.142347 10.508224 11.151012 10.504473 38 H 10.045928 10.630019 12.013175 12.838797 12.368847 39 H 8.148937 8.191550 9.476925 10.606743 10.581663 40 H 5.904834 6.139077 7.478002 8.484406 8.322686 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920626 4.975772 4.040428 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319637 3.649048 4.727765 5.433468 5.217274 47 H 4.007836 4.724256 5.633812 5.956962 5.404926 48 H 2.671945 3.194770 3.927324 4.236443 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466169 0.000000 33 H 3.108869 4.161423 0.000000 34 H 4.434558 5.024665 4.982111 0.000000 35 H 2.827979 7.126647 4.779797 3.483582 0.000000 36 H 7.861024 8.796504 8.574206 5.230108 5.211526 37 H 9.129057 8.394289 9.261549 5.632539 6.806436 38 H 11.022703 9.124464 10.880930 7.017713 8.931502 39 H 9.437536 7.383266 9.494042 5.012693 8.081805 40 H 7.130665 6.480350 7.591265 2.756603 5.632987 41 H 3.363420 5.278894 4.253289 3.182830 4.521331 42 H 3.383811 7.967525 4.847959 6.933366 6.052488 43 H 2.132504 7.986082 4.103011 6.554082 4.562785 44 H 2.800209 5.158835 2.677551 3.644836 2.561065 45 H 4.099032 4.602622 3.783843 2.559402 3.028851 46 H 4.242163 7.415416 6.259537 2.653513 3.060121 47 H 4.428737 8.596355 6.840301 3.881578 2.514093 48 H 3.069374 7.887890 5.750530 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814962 10.099480 7.351503 5.456593 42 H 11.091051 12.233265 13.909953 11.582873 9.502747 43 H 9.723363 11.145013 13.113408 11.541152 9.239229 44 H 6.056174 7.087185 9.032634 8.286744 6.107794 45 H 4.864740 5.513128 7.318805 6.656038 4.598801 46 H 5.798909 6.885432 8.468955 6.399617 4.061913 47 H 5.351681 6.963048 8.869692 7.555564 5.164555 48 H 6.691897 8.110852 9.929639 8.105690 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974887 4.514112 0.000000 45 H 4.571362 7.187004 6.069621 1.770110 0.000000 46 H 3.490856 6.387168 6.050623 4.763282 4.411685 47 H 4.893548 6.870051 5.983100 4.908911 4.829183 48 H 3.557996 5.131488 4.544766 4.417724 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490814115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000028 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3070 1699. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000099 0.000000635 0.000000220 2 9 0.000000342 0.000001156 0.000000660 3 9 -0.000000390 0.000000386 -0.000000084 4 8 -0.000000139 -0.000000043 -0.000000043 5 7 0.000000733 -0.000000319 0.000000615 6 7 0.000000320 -0.000000283 0.000000150 7 7 0.000001447 -0.000000502 0.000000436 8 7 -0.000000188 0.000000190 -0.000000147 9 7 -0.000000402 -0.000002110 -0.000001079 10 6 0.000000990 -0.000000786 0.000000246 11 6 0.000000746 -0.000000464 0.000000530 12 6 0.000000678 0.000000390 0.000000388 13 6 -0.000000078 0.000000326 0.000000107 14 6 -0.000000134 0.000000769 0.000000148 15 6 -0.000000665 0.000000782 -0.000000079 16 6 -0.000000045 0.000000442 0.000000156 17 6 -0.000000091 0.000000165 0.000000057 18 6 -0.000000186 -0.000000012 -0.000000130 19 6 -0.000000593 -0.000001721 -0.000001135 20 6 -0.000000233 -0.000000527 -0.000000387 21 6 -0.000000080 -0.000000724 -0.000000243 22 6 -0.000000091 -0.000001118 -0.000000557 23 6 -0.000000284 -0.000001358 -0.000000736 24 6 -0.000000499 -0.000001169 -0.000000672 25 6 -0.000000418 -0.000000774 -0.000000564 26 6 0.000000052 0.000000533 0.000000162 27 6 -0.000000294 0.000000369 0.000000157 28 6 -0.000000176 0.000000582 0.000000045 29 6 -0.000000032 0.000000961 0.000000365 30 6 0.000000093 0.000001152 0.000000629 31 6 0.000000255 0.000000894 0.000000433 32 1 0.000001014 -0.000001143 0.000000181 33 1 0.000000933 0.000000248 0.000000563 34 1 -0.000000152 -0.000000113 -0.000000182 35 1 -0.000000009 0.000000931 0.000000391 36 1 -0.000000055 0.000000219 0.000000067 37 1 0.000000055 -0.000000504 -0.000000157 38 1 -0.000000051 -0.000001229 -0.000000540 39 1 -0.000000655 -0.000001339 -0.000000955 40 1 -0.000000535 -0.000000623 -0.000000601 41 1 -0.000000306 0.000000067 -0.000000160 42 1 -0.000000058 0.000001113 0.000000387 43 1 0.000000283 0.000001454 0.000000737 44 1 0.000000657 0.000000463 0.000000651 45 1 0.000000546 -0.000000017 0.000000278 46 1 -0.000000775 0.000000565 -0.000000263 47 1 -0.000000771 0.000001061 -0.000000058 48 1 -0.000000659 0.000001025 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000100 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 19 74 DE= 2.00D-11 DEPred=-1.31D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00184 0.00286 0.00318 0.00453 0.00635 Eigenvalues --- 0.00868 0.01024 0.01369 0.01612 0.01660 Eigenvalues --- 0.01856 0.01978 0.02072 0.02126 0.02140 Eigenvalues --- 0.02178 0.02189 0.02218 0.02231 0.02238 Eigenvalues --- 0.02241 0.02249 0.02264 0.02271 0.02284 Eigenvalues --- 0.02296 0.02304 0.02310 0.02368 0.02491 Eigenvalues --- 0.02519 0.02902 0.02996 0.03467 0.04422 Eigenvalues --- 0.04888 0.04963 0.05165 0.05433 0.05553 Eigenvalues --- 0.05615 0.05982 0.06731 0.07077 0.07444 Eigenvalues --- 0.07769 0.08554 0.08739 0.09612 0.12702 Eigenvalues --- 0.15114 0.15461 0.15825 0.15976 0.15978 Eigenvalues --- 0.15998 0.15999 0.16003 0.16006 0.16010 Eigenvalues --- 0.16024 0.16093 0.16269 0.17325 0.17615 Eigenvalues --- 0.18774 0.19490 0.21482 0.22016 0.22110 Eigenvalues --- 0.22899 0.23122 0.23254 0.23575 0.23723 Eigenvalues --- 0.24123 0.24606 0.24902 0.25002 0.25024 Eigenvalues --- 0.25431 0.25696 0.25812 0.26875 0.27402 Eigenvalues --- 0.28742 0.29412 0.29734 0.30507 0.31434 Eigenvalues --- 0.33045 0.33675 0.34188 0.34541 0.34671 Eigenvalues --- 0.34710 0.34954 0.35026 0.35244 0.35489 Eigenvalues --- 0.35535 0.35569 0.35602 0.35616 0.35715 Eigenvalues --- 0.35940 0.36002 0.36129 0.36380 0.37483 Eigenvalues --- 0.39314 0.40592 0.41116 0.42650 0.42803 Eigenvalues --- 0.43514 0.45052 0.45801 0.46114 0.46838 Eigenvalues --- 0.46988 0.47386 0.47453 0.48004 0.48182 Eigenvalues --- 0.48602 0.49255 0.49903 0.51640 0.52720 Eigenvalues --- 0.52837 0.53593 0.54237 0.55902 0.60089 Eigenvalues --- 0.66377 0.67383 1.30687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.71034399D-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: 0.32015 0.67985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 0.00000 -0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 0.00000 2.64396 R34 2.64249 0.00000 -0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 0.00000 2.61468 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61331 0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 -0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 -0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 -0.00000 0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 0.00000 1.90142 A32 1.89021 0.00000 -0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 -0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 -0.00000 0.00000 -0.00000 1.98332 A40 2.14209 0.00000 -0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92821 -0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 -0.00000 0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 -0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 -0.00000 0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 -0.00000 0.00000 -0.00000 2.10756 A52 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 0.00000 2.07745 A54 2.08945 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 0.000084 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.892133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978136 7.926416 6.673788 2 9 0 -1.988851 10.819404 2.821671 3 9 0 2.368147 9.375478 -0.054392 4 8 0 1.084414 8.418270 4.470434 5 7 0 1.125785 11.197751 5.089109 6 7 0 2.143742 10.918681 5.934777 7 7 0 2.701449 12.623928 4.566413 8 7 0 -0.492435 7.381505 6.490008 9 7 0 3.769474 4.254684 11.989878 10 6 0 3.060369 11.797171 5.582704 11 6 0 1.479462 12.213709 4.284222 12 6 0 -0.101776 10.427964 5.116086 13 6 0 -0.055051 9.191346 4.179924 14 6 0 -1.351273 8.339415 4.374021 15 6 0 -1.369243 7.118144 3.444038 16 6 0 -1.478484 7.879641 5.803461 17 6 0 -2.193908 7.228552 8.034219 18 6 0 -0.874600 7.012624 7.765500 19 6 0 2.985459 4.722431 11.278446 20 6 0 0.120965 6.429659 8.682224 21 6 0 -0.114483 6.371209 10.060154 22 6 0 0.818232 5.809907 10.914098 23 6 0 2.013894 5.301720 10.397129 24 6 0 2.264384 5.361695 9.023633 25 6 0 1.322408 5.922174 8.177885 26 6 0 0.070070 9.649268 2.730204 27 6 0 1.179236 9.294620 1.966533 28 6 0 1.283829 9.733946 0.658679 29 6 0 0.321192 10.524505 0.058039 30 6 0 -0.790606 10.885545 0.808426 31 6 0 -0.892531 10.445723 2.114777 32 1 0 4.019160 11.848603 6.079469 33 1 0 0.823884 12.619174 3.527239 34 1 0 0.912123 7.972866 5.323128 35 1 0 -2.207684 8.975057 4.140856 36 1 0 -2.744180 7.002726 8.934820 37 1 0 -1.027563 6.781958 10.475299 38 1 0 0.628900 5.770710 11.980348 39 1 0 3.191623 4.967477 8.624421 40 1 0 1.511127 5.963286 7.112427 41 1 0 1.954118 8.677041 2.399297 42 1 0 0.441630 10.846935 -0.968925 43 1 0 -1.578958 11.502573 0.394469 44 1 0 -0.929809 11.080978 4.841719 45 1 0 -0.239755 10.104715 6.147102 46 1 0 -0.487262 6.499176 3.616922 47 1 0 -2.260357 6.514501 3.627476 48 1 0 -1.377491 7.428150 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918015 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647688 4.234244 4.799820 0.000000 5 N 5.482245 3.871095 5.596405 2.847804 0.000000 6 N 5.977744 5.174902 6.188859 3.085212 1.352506 7 N 7.665855 5.319713 5.658212 4.506836 2.188586 8 N 2.551354 5.245484 7.415391 2.764058 4.375487 9 N 9.341984 12.661354 13.162473 9.004834 10.139817 10 C 7.255118 5.837289 6.174190 4.069215 2.084599 11 C 6.630315 4.014017 5.260123 3.820483 1.343540 12 C 4.117963 2.996433 5.825984 2.421318 1.449209 13 C 4.045223 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875232 2.438870 3.849319 15 C 3.697719 3.804021 5.594877 2.960447 5.057135 16 C 1.734535 4.218264 7.165790 2.938627 4.278127 17 C 1.718370 6.333002 9.531383 4.986320 5.953871 18 C 2.540022 6.338341 8.789152 4.083018 5.355362 19 C 8.187359 11.551358 12.266423 7.976354 9.148555 20 C 3.984786 7.620188 9.489791 4.756258 6.054325 21 C 4.699643 8.700306 10.839424 6.072296 7.038825 22 C 6.072252 9.922809 11.637152 6.956667 7.940652 23 C 6.758154 10.190896 11.222980 6.760365 7.982919 24 C 6.291548 9.291981 9.926316 5.609509 7.129967 25 C 4.977346 7.977238 8.988285 4.475749 6.116446 26 C 5.273674 2.369966 3.620786 2.360646 3.012767 27 C 6.427594 3.618425 2.346101 2.654524 3.657218 28 C 7.590326 4.070281 1.346371 4.037356 4.668663 29 C 7.836055 3.613990 2.350091 4.948531 5.139289 30 C 6.924175 2.343784 3.605895 4.797233 4.700454 31 C 5.610814 1.356928 4.059894 3.683476 3.672301 32 H 8.043564 6.911490 6.816631 4.792590 3.126666 33 H 6.810147 3.412986 5.072908 4.313361 2.133313 34 H 4.118319 4.772391 5.745002 0.977321 3.240417 35 H 2.847628 2.278103 6.220826 3.355078 4.117228 36 H 2.453610 7.246250 10.609984 6.049185 6.882177 37 H 4.423347 8.706495 11.363608 6.572395 7.290212 38 H 6.768851 10.780690 12.682835 7.975956 8.785718 39 H 7.115209 9.734180 9.768848 5.796888 7.455363 40 H 4.919325 7.364937 7.983785 3.631688 5.625116 41 H 6.569767 4.507229 2.584536 2.261184 3.778254 42 H 8.867654 4.502956 2.590950 5.991511 6.106628 43 H 7.360465 2.554612 4.506179 5.763676 5.426619 44 H 4.183704 2.295775 6.144685 3.359310 2.073718 45 H 3.538518 3.824736 6.766940 2.721900 2.044206 46 H 4.193553 4.642365 5.468548 2.623275 5.181299 47 H 3.433472 4.388077 6.569960 3.939849 5.961137 48 H 4.592861 3.471891 4.882126 3.367062 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446271 6.433048 0.000000 9 N 9.149651 11.238005 7.628202 0.000000 10 C 1.317537 1.358380 5.739662 9.921886 0.000000 11 C 2.200613 1.319532 5.666044 11.312267 2.087780 12 C 2.439961 3.603120 3.364697 10.017235 3.477301 13 C 3.301195 4.419309 2.967038 9.999650 4.296971 14 C 4.615594 5.900731 2.476408 10.045316 5.734071 15 C 5.743598 6.938581 3.180579 10.374835 6.788861 16 C 4.730067 6.442856 1.300684 8.885558 5.999747 17 C 6.069589 8.068474 2.302822 7.749391 7.381709 18 C 5.264904 7.383022 1.381667 6.857042 6.568140 19 C 8.225376 10.371388 6.488109 1.157412 9.082898 20 C 5.638387 7.871961 2.467404 5.383559 6.859833 21 C 6.542004 8.786760 3.729542 4.825831 7.718050 22 C 7.256045 9.501078 4.874458 3.505118 8.324558 23 C 7.174935 9.385345 5.086530 2.591370 8.152587 24 C 6.358905 8.532166 4.254285 3.505622 7.340908 25 C 5.538159 7.736794 2.876149 4.827002 6.653650 26 C 4.022538 4.375434 4.426656 11.337049 4.657481 27 C 4.394861 4.490077 5.188094 11.514241 4.783107 28 C 5.475423 5.062808 6.534026 12.829529 5.626634 29 C 6.165477 5.513496 7.204905 13.912947 6.296403 30 C 5.906858 5.416538 6.681884 13.776339 6.201193 31 C 4.902554 4.865366 5.356505 12.553122 5.429396 32 H 2.098305 2.151006 6.362233 9.626157 1.081066 33 H 3.229542 2.145963 6.159859 12.257955 3.146822 34 H 3.250973 5.040504 1.919401 8.150760 4.394047 35 H 5.092223 6.131472 3.316625 10.936887 6.147815 36 H 6.944548 8.963022 3.345285 7.701481 8.241126 37 H 6.912742 9.107638 4.065509 5.629621 8.111784 38 H 8.083643 10.306720 5.830599 3.487353 9.119217 39 H 6.614308 8.679224 4.894439 3.488307 7.477566 40 H 5.132543 7.229329 2.532392 5.639946 6.226910 41 H 4.190528 4.564297 4.939428 10.715970 4.592720 42 H 7.110797 6.237343 8.277521 14.915190 7.119310 43 H 6.700331 6.081483 7.437696 14.683022 6.966198 44 H 3.266165 3.955064 4.073604 10.944302 4.121106 45 H 2.527585 4.182786 2.756320 9.188842 3.751503 46 H 5.641512 6.970078 3.005520 9.657326 6.672236 47 H 6.642027 7.926299 3.474383 10.554403 7.748525 48 H 6.090408 6.952462 4.187079 11.338872 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897949 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976871 2.526381 1.506942 2.481671 17 C 7.239330 4.809236 4.825231 3.916771 4.664978 18 C 6.686717 4.391036 4.274908 3.672836 4.350959 19 C 10.358882 8.947559 8.922159 8.919692 9.277975 20 C 7.392102 5.362220 5.284752 4.937132 5.489383 21 C 8.368802 6.395407 6.521794 6.142930 6.775347 22 C 9.241275 7.469258 7.585898 7.340148 7.892929 23 C 9.242772 7.657927 7.619931 7.538553 7.942952 24 C 8.368286 6.821636 6.596023 6.599900 6.886235 25 C 7.400587 5.630724 5.344957 5.240326 5.575360 26 C 3.313263 2.515617 1.525463 2.537334 2.997960 27 C 3.739371 3.584011 2.536381 3.621034 3.662623 28 C 4.396824 4.719114 3.806072 4.763638 4.651820 29 C 4.696341 5.076619 4.348426 5.118540 5.091743 30 C 4.358713 4.386319 3.844262 4.417079 4.634067 31 C 3.668598 3.103782 2.557277 3.122684 3.614826 32 H 3.131499 4.464128 5.221924 6.638111 7.639217 33 H 1.080373 2.860539 3.598407 4.874904 5.922673 34 H 4.402948 2.664275 1.930553 2.481557 3.076712 35 H 4.909630 2.738039 2.163824 1.091717 2.153292 36 H 8.162202 5.770380 5.884768 4.952556 5.661489 37 H 8.609212 6.547642 6.810483 6.305241 7.047582 38 H 10.073035 8.327184 8.544890 8.268950 8.869991 39 H 8.618393 7.278173 6.937976 7.076283 7.229332 40 H 6.860578 5.149774 4.633881 4.619328 4.804925 41 H 4.035624 3.830583 2.733478 3.865118 3.816591 42 H 5.526366 6.123576 5.431235 6.168405 6.054534 43 H 4.998982 5.062658 4.689748 5.088638 5.344816 44 H 2.720013 1.089653 2.184922 2.812924 4.225005 45 H 3.297558 1.089277 2.176729 2.737805 4.183528 46 H 6.080228 4.222731 2.784161 2.169376 1.091283 47 H 6.848250 4.710692 3.511989 2.171192 1.091842 48 H 5.884074 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254441 5.761814 10.288131 6.767201 27 C 4.877259 7.243172 6.561537 10.529913 7.377564 28 C 6.126794 8.530547 7.910203 11.865508 8.754876 29 C 6.576018 8.989353 8.553840 12.909683 9.549054 30 C 5.870180 8.219180 7.962879 12.722576 9.092996 31 C 4.531502 6.861746 6.611895 11.479011 7.764490 32 H 6.786232 7.985496 7.083663 8.881455 7.164860 33 H 5.739796 7.647139 7.230567 11.274403 8.085670 34 H 2.440166 4.189444 3.174842 7.094354 3.780337 35 H 2.120359 4.267170 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742022 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644114 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673274 3.401507 40 H 3.784650 4.022174 2.686876 4.590108 2.148096 41 H 4.899687 7.145389 6.290315 9.774553 6.919996 42 H 7.639168 10.054618 9.629360 13.927624 10.618843 43 H 6.510985 8.775602 8.659553 13.611215 9.864638 44 H 3.387411 5.160541 5.010294 9.858595 6.122775 45 H 2.569726 3.956290 3.547290 8.105657 4.479174 46 H 2.769324 4.791360 4.198138 8.597416 5.102162 47 H 2.685115 4.464714 4.392232 9.448145 5.588236 48 H 3.436938 5.698732 5.407192 10.257780 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070642 9.025594 7.924994 6.718393 27 C 8.702111 9.608978 9.365621 8.151570 7.069285 28 C 10.082212 10.990381 10.724506 9.489495 8.430276 29 C 10.838910 11.846033 11.706387 10.526750 9.387001 30 C 10.316532 11.422568 11.444979 10.360284 9.132842 31 C 8.963037 10.091855 10.173761 9.140335 7.882241 32 H 7.933140 8.371704 8.094749 7.336710 6.840935 33 H 9.088265 10.046484 10.107257 9.217178 8.168650 34 H 5.104766 5.995511 5.839041 4.726580 3.538829 35 H 6.797028 8.065429 8.393812 7.543029 6.170839 36 H 2.929248 4.246309 5.260327 5.271298 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263455 9.056077 8.681110 7.414149 6.432762 42 H 11.915618 12.911999 12.743963 11.543894 10.425602 43 H 11.040880 12.198998 12.304973 11.266948 10.007015 44 H 7.076633 8.228829 8.539777 7.771838 6.543374 45 H 5.409873 6.502996 6.797825 6.086163 4.904904 46 H 6.455275 7.445011 7.325359 6.172353 4.940670 47 H 6.782673 7.941601 8.097423 7.135878 5.821794 48 H 7.837341 8.942436 8.944964 7.838054 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612864 6.429524 7.189286 7.200363 33 H 3.166045 3.689815 4.094475 4.083588 3.606105 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.308997 8.318833 9.600986 10.029789 9.215802 37 H 8.331432 9.142348 10.508226 11.151014 10.504476 38 H 10.045927 10.630018 12.013174 12.838796 12.368846 39 H 8.148929 8.191541 9.476917 10.606735 10.581656 40 H 5.904826 6.139068 7.477994 8.484400 8.322681 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920622 4.975767 4.040424 45 H 3.461014 4.488535 5.708027 6.129240 5.423522 46 H 3.319633 3.649042 4.727759 5.433463 5.217269 47 H 4.007836 4.724255 5.633811 5.956962 5.404926 48 H 2.671945 3.194771 3.927325 4.236442 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466186 0.000000 33 H 3.108861 4.161424 0.000000 34 H 4.434559 5.024647 4.982086 0.000000 35 H 2.827982 7.126646 4.779803 3.483583 0.000000 36 H 7.861031 8.796495 8.574234 5.230109 5.211526 37 H 9.129060 8.394262 9.261559 5.632540 6.806433 38 H 11.022703 9.124419 10.880925 7.017712 8.931499 39 H 9.437529 7.383190 9.493993 5.012686 8.081805 40 H 7.130660 6.480293 7.591226 2.756593 5.632987 41 H 3.363420 5.278908 4.253245 3.182830 4.521331 42 H 3.383811 7.967554 4.847932 6.933366 6.052492 43 H 2.132504 7.986106 4.103011 6.554082 4.562790 44 H 2.800205 5.158835 2.677563 3.644836 2.561069 45 H 4.099030 4.602617 3.783849 2.559402 3.028844 46 H 4.242159 7.415413 6.259514 2.653522 3.060121 47 H 4.428736 8.596351 6.840294 3.881584 2.514094 48 H 3.069371 7.887897 5.750514 3.754539 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814963 10.099480 7.351493 5.456583 42 H 11.091054 12.233267 13.909953 11.582865 9.502741 43 H 9.723371 11.145016 13.113408 11.541145 9.239225 44 H 6.056199 7.087196 9.032638 8.286732 6.107786 45 H 4.864755 5.513134 7.318805 6.656025 4.598790 46 H 5.798903 6.885436 8.468965 6.399636 4.061932 47 H 5.351668 6.963046 8.869696 7.555583 5.164573 48 H 6.691890 8.110853 9.929645 8.105706 5.719930 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974881 4.514107 0.000000 45 H 4.571365 7.187004 6.069618 1.770110 0.000000 46 H 3.490851 6.387162 6.050618 4.763285 4.411686 47 H 4.893546 6.870052 5.983100 4.908916 4.829180 48 H 3.557998 5.131487 4.544762 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495827994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000014 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3113 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000048 0.000000797 0.000000280 2 9 0.000000334 0.000001110 0.000000681 3 9 -0.000000422 0.000000420 -0.000000044 4 8 -0.000000146 -0.000000036 -0.000000073 5 7 0.000000660 -0.000000304 0.000000391 6 7 0.000000883 -0.000000780 0.000000111 7 7 0.000000967 -0.000000523 0.000000654 8 7 -0.000000179 -0.000000132 -0.000000120 9 7 -0.000000518 -0.000002145 -0.000001178 10 6 0.000000923 -0.000000655 0.000000150 11 6 0.000001064 0.000000132 0.000000538 12 6 0.000000430 0.000000162 0.000000385 13 6 0.000000118 0.000000304 0.000000211 14 6 -0.000000207 0.000000621 0.000000179 15 6 -0.000000616 0.000000841 -0.000000065 16 6 -0.000000299 0.000000534 0.000000042 17 6 -0.000000071 0.000000332 0.000000087 18 6 -0.000000180 -0.000000053 -0.000000131 19 6 -0.000000307 -0.000001817 -0.000000863 20 6 -0.000000207 -0.000000498 -0.000000332 21 6 -0.000000088 -0.000000665 -0.000000319 22 6 -0.000000216 -0.000001045 -0.000000502 23 6 -0.000000390 -0.000001345 -0.000000802 24 6 -0.000000501 -0.000001215 -0.000000848 25 6 -0.000000420 -0.000000763 -0.000000586 26 6 -0.000000011 0.000000557 0.000000216 27 6 -0.000000158 0.000000386 0.000000031 28 6 -0.000000130 0.000000575 0.000000043 29 6 -0.000000075 0.000000948 0.000000379 30 6 0.000000150 0.000001123 0.000000546 31 6 0.000000166 0.000000963 0.000000440 32 1 0.000000979 -0.000001176 0.000000148 33 1 0.000000894 0.000000218 0.000000681 34 1 -0.000000195 -0.000000109 -0.000000210 35 1 -0.000000021 0.000000949 0.000000355 36 1 -0.000000024 0.000000284 0.000000076 37 1 0.000000101 -0.000000474 -0.000000152 38 1 -0.000000027 -0.000001222 -0.000000505 39 1 -0.000000652 -0.000001409 -0.000000951 40 1 -0.000000551 -0.000000648 -0.000000574 41 1 -0.000000295 0.000000091 -0.000000141 42 1 -0.000000067 0.000001099 0.000000399 43 1 0.000000270 0.000001423 0.000000741 44 1 0.000000655 0.000000470 0.000000602 45 1 0.000000530 0.000000032 0.000000362 46 1 -0.000000775 0.000000551 -0.000000264 47 1 -0.000000767 0.000001067 -0.000000064 48 1 -0.000000653 0.000001022 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002145 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000100 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 19 75 DE= -2.00D-11 DEPred=-3.89D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00280 0.00387 0.00460 0.00549 Eigenvalues --- 0.00842 0.01024 0.01243 0.01528 0.01658 Eigenvalues --- 0.01852 0.01987 0.02043 0.02126 0.02143 Eigenvalues --- 0.02178 0.02190 0.02219 0.02229 0.02232 Eigenvalues --- 0.02238 0.02246 0.02265 0.02267 0.02286 Eigenvalues --- 0.02288 0.02298 0.02307 0.02355 0.02459 Eigenvalues --- 0.02522 0.02861 0.02938 0.03471 0.04355 Eigenvalues --- 0.04841 0.05025 0.05142 0.05521 0.05552 Eigenvalues --- 0.05626 0.06003 0.06759 0.07057 0.07292 Eigenvalues --- 0.07446 0.08499 0.08575 0.09599 0.12908 Eigenvalues --- 0.15174 0.15337 0.15834 0.15977 0.15991 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16014 Eigenvalues --- 0.16022 0.16085 0.16258 0.17339 0.17668 Eigenvalues --- 0.19105 0.19740 0.20891 0.21819 0.22020 Eigenvalues --- 0.22516 0.23051 0.23240 0.23479 0.23698 Eigenvalues --- 0.24116 0.24612 0.24891 0.25008 0.25041 Eigenvalues --- 0.25187 0.25380 0.25801 0.26638 0.27001 Eigenvalues --- 0.28671 0.29492 0.29701 0.30632 0.31511 Eigenvalues --- 0.33098 0.33475 0.34103 0.34562 0.34668 Eigenvalues --- 0.34709 0.34971 0.35022 0.35245 0.35492 Eigenvalues --- 0.35539 0.35573 0.35601 0.35627 0.35712 Eigenvalues --- 0.35937 0.35997 0.36109 0.36326 0.37459 Eigenvalues --- 0.39135 0.40410 0.41017 0.42740 0.42787 Eigenvalues --- 0.43512 0.44999 0.45951 0.46113 0.46815 Eigenvalues --- 0.47187 0.47403 0.47534 0.48059 0.48241 Eigenvalues --- 0.48606 0.48972 0.50358 0.51647 0.52462 Eigenvalues --- 0.52792 0.53674 0.54354 0.55901 0.60151 Eigenvalues --- 0.65996 0.67354 1.30704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.08768421D-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: 0.52985 0.47015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.762166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926431 6.673792 2 9 0 -1.988852 10.819398 2.821670 3 9 0 2.368151 9.375483 -0.054391 4 8 0 1.084417 8.418272 4.470435 5 7 0 1.125779 11.197755 5.089109 6 7 0 2.143737 10.918687 5.934776 7 7 0 2.701435 12.623943 4.566420 8 7 0 -0.492435 7.381499 6.490005 9 7 0 3.769469 4.254668 11.989874 10 6 0 3.060359 11.797184 5.582707 11 6 0 1.479449 12.213719 4.284227 12 6 0 -0.101780 10.427962 5.116085 13 6 0 -0.055050 9.191345 4.179924 14 6 0 -1.351270 8.339410 4.374018 15 6 0 -1.369232 7.118138 3.444038 16 6 0 -1.478482 7.879640 5.803459 17 6 0 -2.193903 7.228567 8.034223 18 6 0 -0.874597 7.012627 7.765500 19 6 0 2.985455 4.722418 11.278443 20 6 0 0.120966 6.429658 8.682224 21 6 0 -0.114472 6.371228 10.060156 22 6 0 0.818242 5.809923 10.914099 23 6 0 2.013892 5.301712 10.397127 24 6 0 2.264372 5.361666 9.023627 25 6 0 1.322398 5.922150 8.177881 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179239 9.294623 1.966534 28 6 0 1.283833 9.733949 0.658679 29 6 0 0.321193 10.524505 0.058039 30 6 0 -0.790606 10.885542 0.808426 31 6 0 -0.892530 10.445720 2.114776 32 1 0 4.019150 11.848620 6.079472 33 1 0 0.823869 12.619183 3.527246 34 1 0 0.912124 7.972864 5.323127 35 1 0 -2.207682 8.975049 4.140850 36 1 0 -2.744173 7.002750 8.934827 37 1 0 -1.027543 6.781997 10.475304 38 1 0 0.628918 5.770741 11.980351 39 1 0 3.191601 4.967429 8.624414 40 1 0 1.511108 5.963246 7.112420 41 1 0 1.954123 8.677046 2.399298 42 1 0 0.441632 10.846935 -0.968925 43 1 0 -1.578959 11.502568 0.394468 44 1 0 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6.332994 9.531383 4.986318 5.953858 18 C 2.540022 6.338338 8.789153 4.083017 5.355359 19 C 8.187359 11.551359 12.266426 7.976355 9.148564 20 C 3.984786 7.620186 9.489793 4.756257 6.054326 21 C 4.699643 8.700298 10.839420 6.072289 7.038813 22 C 6.072253 9.922803 11.637148 6.956662 7.940644 23 C 6.758154 10.190896 11.222983 6.760365 7.982927 24 C 6.291547 9.291987 9.926324 5.609518 7.129990 25 C 4.977345 7.977243 8.988293 4.475759 6.116468 26 C 5.273669 2.369966 3.620786 2.360646 3.012767 27 C 6.427592 3.618425 2.346101 2.654525 3.657218 28 C 7.590324 4.070281 1.346371 4.037357 4.668663 29 C 7.836052 3.613990 2.350091 4.948532 5.139289 30 C 6.924169 2.343784 3.605895 4.797233 4.700453 31 C 5.610808 1.356928 4.059894 3.683476 3.672300 32 H 8.043551 6.911487 6.816632 4.792592 3.126666 33 H 6.810130 3.412984 5.072920 4.313368 2.133313 34 H 4.118316 4.772390 5.745003 0.977321 3.240422 35 H 2.847628 2.278101 6.220823 3.355078 4.117229 36 H 2.453610 7.246241 10.609984 6.049182 6.882161 37 H 4.423348 8.706482 11.363599 6.572383 7.290185 38 H 6.768852 10.780681 12.682827 7.975947 8.785702 39 H 7.115208 9.734190 9.768862 5.796902 7.455398 40 H 4.919323 7.364948 7.983801 3.631708 5.625153 41 H 6.569767 4.507229 2.584536 2.261186 3.778255 42 H 8.867651 4.502956 2.590950 5.991512 6.106628 43 H 7.360458 2.554612 4.506179 5.763677 5.426617 44 H 4.183686 2.295773 6.144686 3.359310 2.073718 45 H 3.538501 3.824735 6.766940 2.721899 2.044207 46 H 4.193563 4.642369 5.468552 2.623274 5.181300 47 H 3.433488 4.388079 6.569960 3.939848 5.961137 48 H 4.592870 3.471896 4.882124 3.367059 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433055 0.000000 9 N 9.149665 11.238022 7.628202 0.000000 10 C 1.317537 1.358380 5.739669 9.921904 0.000000 11 C 2.200613 1.319532 5.666050 11.312280 2.087780 12 C 2.439961 3.603120 3.364700 10.017241 3.477301 13 C 3.301194 4.419312 2.967039 9.999652 4.296972 14 C 4.615594 5.900733 2.476407 10.045315 5.734073 15 C 5.743597 6.938585 3.180574 10.374827 6.788862 16 C 4.730066 6.442855 1.300684 8.885558 5.999747 17 C 6.069578 8.068461 2.302822 7.749391 7.381697 18 C 5.264902 7.383020 1.381667 6.857042 6.568139 19 C 8.225388 10.371404 6.488109 1.157412 9.082914 20 C 5.638391 7.871964 2.467404 5.383559 6.859837 21 C 6.541991 8.786746 3.729541 4.825831 7.718037 22 C 7.256037 9.501069 4.874457 3.505118 8.324550 23 C 7.174946 9.385357 5.086530 2.591370 8.152600 24 C 6.358933 8.532197 4.254286 3.505622 7.340941 25 C 5.538186 7.736823 2.876151 4.827002 6.653680 26 C 4.022536 4.375437 4.426657 11.337051 4.657481 27 C 4.394859 4.490084 5.188095 11.514243 4.783109 28 C 5.475421 5.062815 6.534027 12.829532 5.626636 29 C 6.165475 5.513501 7.204906 13.912949 6.296403 30 C 5.906855 5.416540 6.681884 13.776341 6.201192 31 C 4.902552 4.865367 5.356506 12.553124 5.429395 32 H 2.098305 2.151006 6.362241 9.626178 1.081065 33 H 3.229541 2.145963 6.159865 12.257967 3.146822 34 H 3.250977 5.040513 1.919402 8.150762 4.394054 35 H 5.092224 6.131473 3.316626 10.936888 6.147817 36 H 6.944533 8.963004 3.345285 7.701481 8.241110 37 H 6.912714 9.107607 4.065507 5.629621 8.111753 38 H 8.083625 10.306700 5.830598 3.487353 9.119197 39 H 6.614351 8.679273 4.894441 3.488307 7.477617 40 H 5.132588 7.229376 2.532395 5.639946 6.226960 41 H 4.190526 4.564306 4.939430 10.715972 4.592724 42 H 7.110794 6.237348 8.277522 14.915192 7.119311 43 H 6.700328 6.081483 7.437696 14.683024 6.966196 44 H 3.266165 3.955062 4.073606 10.944307 4.121105 45 H 2.527585 4.182785 2.756324 9.188848 3.751503 46 H 5.641510 6.970084 3.005513 9.657314 6.672238 47 H 6.642026 7.926302 3.474377 10.554394 7.748526 48 H 6.090405 6.952465 4.187074 11.338863 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544394 1.563219 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976868 2.526381 1.506942 2.481671 17 C 7.239317 4.809224 4.825226 3.916771 4.664984 18 C 6.686714 4.391032 4.274907 3.672836 4.350958 19 C 10.358894 8.947564 8.922160 8.919691 9.277967 20 C 7.392104 5.362219 5.284752 4.937131 5.489380 21 C 8.368789 6.395396 6.521788 6.142928 6.775346 22 C 9.241266 7.469250 7.585893 7.340146 7.892926 23 C 9.242781 7.657931 7.619933 7.538552 7.942945 24 C 8.368311 6.821650 6.596030 6.599901 6.886224 25 C 7.400611 5.630739 5.344966 5.240326 5.575350 26 C 3.313268 2.515617 1.525463 2.537334 2.997961 27 C 3.739378 3.584012 2.536381 3.621034 3.662624 28 C 4.396831 4.719114 3.806072 4.763638 4.651821 29 C 4.696346 5.076619 4.348426 5.118540 5.091745 30 C 4.358715 4.386319 3.844262 4.417078 4.634069 31 C 3.668600 3.103781 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221925 6.638112 7.639217 33 H 1.080374 2.860539 3.598411 4.874906 5.922678 34 H 4.402955 2.664277 1.930553 2.481555 3.076706 35 H 4.909631 2.738040 2.163825 1.091717 2.153292 36 H 8.162185 5.770365 5.884763 4.952557 5.661497 37 H 8.609183 6.547620 6.810470 6.305237 7.047584 38 H 10.073017 8.327171 8.544882 8.268948 8.869990 39 H 8.618433 7.278197 6.937989 7.076284 7.229318 40 H 6.860618 5.149801 4.633897 4.619330 4.804910 41 H 4.035632 3.830584 2.733478 3.865118 3.816590 42 H 5.526371 6.123576 5.431235 6.168405 6.054535 43 H 4.998982 5.062658 4.689747 5.088637 5.344819 44 H 2.720011 1.089653 2.184922 2.812923 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183527 46 H 6.080234 4.222731 2.784162 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244453 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792189 24 C 5.542439 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254437 5.761812 10.288133 6.767201 27 C 4.877259 7.243171 6.561537 10.529915 7.377564 28 C 6.126794 8.530546 7.910203 11.865510 8.754876 29 C 6.576017 8.989350 8.553839 12.909685 9.549054 30 C 5.870178 8.219176 7.962877 12.722578 9.092995 31 C 4.531500 6.861741 6.611893 11.479013 7.764489 32 H 6.786232 7.985485 7.083663 8.881473 7.164866 33 H 5.739794 7.647125 7.230564 11.274413 8.085671 34 H 2.440166 4.189442 3.174841 7.094356 3.780337 35 H 2.120360 4.267170 4.332010 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.672999 3.401445 39 H 6.184531 5.870666 4.631904 2.673274 3.401507 40 H 3.784652 4.022171 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774555 6.919998 42 H 7.639167 10.054615 9.629359 13.927626 10.618843 43 H 6.510983 8.775596 8.659550 13.611216 9.864637 44 H 3.387406 5.160527 5.010289 9.858600 6.122774 45 H 2.569723 3.956276 3.547284 8.105662 4.479173 46 H 2.769324 4.791365 4.198135 8.597405 5.102156 47 H 2.685117 4.464724 4.392233 9.448137 5.588233 48 H 3.436938 5.698737 5.407191 10.257771 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031674 9.070638 9.025596 7.925002 6.718401 27 C 8.702105 9.608974 9.365622 8.151578 7.069293 28 C 10.082207 10.990377 10.724508 9.489503 8.430284 29 C 10.838904 11.846028 11.706388 10.526757 9.387008 30 C 10.316525 11.422563 11.444979 10.360291 9.132848 31 C 8.963030 10.091850 10.173762 9.140342 7.882248 32 H 7.933126 8.371696 8.094764 7.336747 6.840968 33 H 9.088252 10.046475 10.107265 9.217201 8.168671 34 H 5.104760 5.995506 5.839042 4.726587 3.538838 35 H 6.797028 8.065429 8.393813 7.543031 6.170841 36 H 2.929251 4.246311 5.260326 5.271296 4.275238 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263451 9.056073 8.681112 7.414158 6.432771 42 H 11.915612 12.911994 12.743964 11.543901 10.425609 43 H 11.040873 12.198993 12.304974 11.266954 10.007021 44 H 7.076622 8.228821 8.539780 7.771851 6.543387 45 H 5.409861 6.502988 6.797828 6.086178 4.904919 46 H 6.455272 7.445005 7.325349 6.172338 4.940657 47 H 6.782677 7.941602 8.097416 7.135864 5.821781 48 H 7.837339 8.942433 8.944957 7.838043 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612865 6.429525 7.189285 7.200361 33 H 3.166052 3.689825 4.094486 4.083596 3.606110 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762726 4.037451 4.989200 5.046322 4.094281 36 H 7.308993 8.318831 9.600984 10.029785 9.215796 37 H 8.331420 9.142338 10.508215 11.151003 10.504464 38 H 10.045919 10.630011 12.013167 12.838788 12.368838 39 H 8.148942 8.191555 9.476930 10.606748 10.581668 40 H 5.904842 6.139084 7.478009 8.484414 8.322694 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988213 4.920622 4.975768 4.040423 45 H 3.461014 4.488535 5.708027 6.129240 5.423522 46 H 3.319636 3.649045 4.727763 5.433468 5.217274 47 H 4.007836 4.724255 5.633811 5.956962 5.404927 48 H 2.671945 3.194768 3.927323 4.236443 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466185 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434558 5.024654 4.982093 0.000000 35 H 2.827980 7.126647 4.779804 3.483582 0.000000 36 H 7.861025 8.796480 8.574216 5.230106 5.211526 37 H 9.129048 8.394231 9.261532 5.632530 6.806432 38 H 11.022694 9.124399 10.880907 7.017704 8.931498 39 H 9.437541 7.383248 9.494030 5.012698 8.081808 40 H 7.130672 6.480345 7.591262 2.756613 5.632991 41 H 3.363420 5.278911 4.253256 3.182830 4.521330 42 H 3.383811 7.967554 4.847940 6.933366 6.052488 43 H 2.132504 7.986104 4.103013 6.554082 4.562786 44 H 2.800205 5.158835 2.677561 3.644837 2.561070 45 H 4.099030 4.602617 3.783848 2.559403 3.028846 46 H 4.242163 7.415414 6.259522 2.653515 3.060121 47 H 4.428737 8.596352 6.840297 3.881579 2.514093 48 H 3.069374 7.887895 5.750520 3.754533 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814953 10.099472 7.351508 5.456601 42 H 11.091051 12.233256 13.909945 11.582878 9.502754 43 H 9.723365 11.145003 13.113399 11.541156 9.239236 44 H 6.056182 7.087174 9.032624 8.286753 6.107808 45 H 4.864738 5.513110 7.318791 6.656048 4.598817 46 H 5.798909 6.885437 8.468961 6.399618 4.061912 47 H 5.351681 6.963056 8.869700 7.555564 5.164551 48 H 6.691898 8.110855 9.929643 8.105692 5.719917 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974882 4.514107 0.000000 45 H 4.571365 7.187004 6.069617 1.770110 0.000000 46 H 3.490854 6.387167 6.050623 4.763285 4.411685 47 H 4.893546 6.870051 5.983101 4.908915 4.829180 48 H 3.557994 5.131488 4.544767 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495288221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000000 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2140 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000137 0.000000691 0.000000268 2 9 0.000000301 0.000001160 0.000000644 3 9 -0.000000390 0.000000389 -0.000000074 4 8 -0.000000144 0.000000006 -0.000000188 5 7 0.000000753 -0.000000136 0.000000428 6 7 0.000000686 -0.000000579 0.000000282 7 7 0.000001069 -0.000000507 0.000000436 8 7 -0.000000205 0.000000150 -0.000000170 9 7 -0.000000409 -0.000002160 -0.000001079 10 6 0.000000978 -0.000000812 0.000000230 11 6 0.000000792 -0.000000183 0.000000442 12 6 0.000000577 0.000000318 0.000000385 13 6 -0.000000055 0.000000255 0.000000190 14 6 -0.000000149 0.000000723 0.000000095 15 6 -0.000000665 0.000000771 -0.000000094 16 6 0.000000012 0.000000459 0.000000187 17 6 -0.000000015 0.000000230 0.000000041 18 6 -0.000000202 -0.000000087 -0.000000057 19 6 -0.000000581 -0.000001678 -0.000001140 20 6 -0.000000249 -0.000000510 -0.000000426 21 6 -0.000000074 -0.000000718 -0.000000279 22 6 -0.000000167 -0.000001165 -0.000000567 23 6 -0.000000264 -0.000001392 -0.000000710 24 6 -0.000000471 -0.000001121 -0.000000698 25 6 -0.000000443 -0.000000734 -0.000000548 26 6 0.000000130 0.000000532 0.000000231 27 6 -0.000000230 0.000000374 0.000000097 28 6 -0.000000217 0.000000598 0.000000067 29 6 -0.000000011 0.000000937 0.000000384 30 6 0.000000106 0.000001154 0.000000546 31 6 0.000000199 0.000000933 0.000000440 32 1 0.000001022 -0.000001178 0.000000182 33 1 0.000000976 0.000000205 0.000000702 34 1 -0.000000163 -0.000000150 -0.000000124 35 1 -0.000000008 0.000000931 0.000000403 36 1 -0.000000065 0.000000233 0.000000077 37 1 0.000000030 -0.000000546 -0.000000157 38 1 -0.000000082 -0.000001280 -0.000000545 39 1 -0.000000636 -0.000001304 -0.000000955 40 1 -0.000000501 -0.000000574 -0.000000595 41 1 -0.000000300 0.000000069 -0.000000145 42 1 -0.000000063 0.000001104 0.000000392 43 1 0.000000271 0.000001445 0.000000742 44 1 0.000000669 0.000000446 0.000000632 45 1 0.000000526 0.000000034 0.000000332 46 1 -0.000000775 0.000000575 -0.000000255 47 1 -0.000000769 0.000001066 -0.000000057 48 1 -0.000000659 0.000001025 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002160 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000096 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 19 76 DE= 1.55D-11 DEPred=-2.76D-11 R=-5.60D-01 Trust test=-5.60D-01 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00284 0.00299 0.00457 0.00764 Eigenvalues --- 0.00872 0.01028 0.01344 0.01634 0.01676 Eigenvalues --- 0.01856 0.01976 0.02094 0.02126 0.02140 Eigenvalues --- 0.02178 0.02190 0.02218 0.02231 0.02237 Eigenvalues --- 0.02239 0.02246 0.02264 0.02268 0.02284 Eigenvalues --- 0.02296 0.02305 0.02335 0.02372 0.02496 Eigenvalues --- 0.02525 0.02908 0.03017 0.03475 0.04390 Eigenvalues --- 0.04866 0.05039 0.05145 0.05455 0.05542 Eigenvalues --- 0.05615 0.05981 0.06740 0.07091 0.07568 Eigenvalues --- 0.07804 0.08525 0.08581 0.09588 0.12762 Eigenvalues --- 0.15031 0.15416 0.15810 0.15975 0.15982 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16010 Eigenvalues --- 0.16022 0.16092 0.16253 0.17283 0.17603 Eigenvalues --- 0.18799 0.19540 0.21419 0.21987 0.22040 Eigenvalues --- 0.22933 0.23125 0.23321 0.23543 0.23728 Eigenvalues --- 0.24132 0.24601 0.24923 0.25002 0.25029 Eigenvalues --- 0.25334 0.25584 0.25817 0.26539 0.27145 Eigenvalues --- 0.28779 0.29498 0.29725 0.30559 0.31473 Eigenvalues --- 0.33108 0.33452 0.34232 0.34550 0.34662 Eigenvalues --- 0.34706 0.34895 0.35022 0.35228 0.35491 Eigenvalues --- 0.35533 0.35569 0.35600 0.35620 0.35720 Eigenvalues --- 0.35920 0.35994 0.36107 0.36395 0.37487 Eigenvalues --- 0.39127 0.40436 0.41074 0.42706 0.42805 Eigenvalues --- 0.43507 0.45061 0.45865 0.46113 0.46816 Eigenvalues --- 0.47073 0.47357 0.47454 0.48063 0.48236 Eigenvalues --- 0.48607 0.49177 0.50025 0.51641 0.52492 Eigenvalues --- 0.52773 0.53578 0.54300 0.55864 0.60138 Eigenvalues --- 0.66131 0.67459 1.30743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.99312470D-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: 0.67402 0.32598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 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0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.150597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.926415 6.673787 2 9 0 -1.988843 10.819408 2.821679 3 9 0 2.368143 9.375475 -0.054398 4 8 0 1.084417 8.418261 4.470430 5 7 0 1.125791 11.197751 5.089103 6 7 0 2.143765 10.918671 5.934747 7 7 0 2.701435 12.623948 4.566406 8 7 0 -0.492434 7.381504 6.490010 9 7 0 3.769466 4.254682 11.989889 10 6 0 3.060379 11.797174 5.582674 11 6 0 1.479445 12.213727 4.284230 12 6 0 -0.101767 10.427957 5.116088 13 6 0 -0.055046 9.191342 4.179924 14 6 0 -1.351270 8.339414 4.374021 15 6 0 -1.369244 7.118145 3.444037 16 6 0 -1.478482 7.879639 5.803461 17 6 0 -2.193909 7.228551 8.034218 18 6 0 -0.874600 7.012623 7.765502 19 6 0 2.985452 4.722429 11.278455 20 6 0 0.120964 6.429658 8.682227 21 6 0 -0.114492 6.371197 10.060155 22 6 0 0.818221 5.809895 10.914101 23 6 0 2.013889 5.301719 10.397136 24 6 0 2.264387 5.361705 9.023641 25 6 0 1.322413 5.922184 8.177892 26 6 0 0.070074 9.649266 2.730205 27 6 0 1.179237 9.294618 1.966531 28 6 0 1.283828 9.733944 0.658677 29 6 0 0.321191 10.524506 0.058040 30 6 0 -0.790604 10.885548 0.808430 31 6 0 -0.892527 10.445724 2.114781 32 1 0 4.019179 11.848604 6.079422 33 1 0 0.823851 12.619202 3.527267 34 1 0 0.912126 7.972858 5.323125 35 1 0 -2.207680 8.975059 4.140858 36 1 0 -2.744182 7.002727 8.934819 37 1 0 -1.027578 6.781937 10.475298 38 1 0 0.628883 5.770689 11.980349 39 1 0 3.191630 4.967495 8.624433 40 1 0 1.511137 5.963304 7.112435 41 1 0 1.954118 8.677036 2.399291 42 1 0 0.441627 10.846937 -0.968924 43 1 0 -1.578956 11.502578 0.394476 44 1 0 -0.929804 11.080969 4.841729 45 1 0 -0.239738 10.104706 6.147105 46 1 0 -0.487267 6.499173 3.616921 47 1 0 -2.260361 6.514505 3.627474 48 1 0 -1.377491 7.428151 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918012 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647689 4.234243 4.799820 0.000000 5 N 5.482249 3.871085 5.596403 2.847812 0.000000 6 N 5.977761 5.174891 6.188833 3.085206 1.352506 7 N 7.665858 5.319695 5.658223 4.506858 2.188586 8 N 2.551354 5.245482 7.415395 2.764060 4.375492 9 N 9.341984 12.661352 13.162487 9.004840 10.139826 10 C 7.255132 5.837274 6.174172 4.069222 2.084599 11 C 6.630312 4.014001 5.260147 3.820508 1.343540 12 C 4.117964 2.996432 5.825985 2.421319 1.449209 13 C 4.045223 2.869669 4.882134 1.407275 2.499332 14 C 2.847135 2.994434 5.875232 2.438870 3.849319 15 C 3.697717 3.804022 5.594877 2.960446 5.057136 16 C 1.734535 4.218262 7.165791 2.938628 4.278131 17 C 1.718370 6.332998 9.531385 4.986323 5.953877 18 C 2.540022 6.338339 8.789157 4.083022 5.355368 19 C 8.187359 11.551356 12.266436 7.976359 9.148563 20 C 3.984786 7.620185 9.489798 4.756262 6.054332 21 C 4.699642 8.700305 10.839435 6.072305 7.038841 22 C 6.072252 9.922809 11.637164 6.956676 7.940667 23 C 6.758155 10.190893 11.222991 6.760370 7.982927 24 C 6.291548 9.291977 9.926324 5.609510 7.129967 25 C 4.977347 7.977233 8.988291 4.475748 6.116444 26 C 5.273673 2.369966 3.620787 2.360646 3.012763 27 C 6.427594 3.618424 2.346101 2.654525 3.657216 28 C 7.590325 4.070281 1.346371 4.037357 4.668659 29 C 7.836053 3.613990 2.350091 4.948532 5.139283 30 C 6.924172 2.343784 3.605895 4.797233 4.700446 31 C 5.610812 1.356928 4.059894 3.683476 3.672293 32 H 8.043583 6.911474 6.816600 4.792592 3.126666 33 H 6.810134 3.412970 5.072961 4.313393 2.133313 34 H 4.118321 4.772390 5.745003 0.977321 3.240425 35 H 2.847627 2.278101 6.220824 3.355077 4.117226 36 H 2.453609 7.246245 10.609986 6.049188 6.882183 37 H 4.423346 8.706497 11.363620 6.572406 7.290234 38 H 6.768850 10.780691 12.682848 7.975966 8.785738 39 H 7.115210 9.734174 9.768854 5.796885 7.455356 40 H 4.919327 7.364930 7.983787 3.631680 5.625104 41 H 6.569768 4.507229 2.584535 2.261185 3.778256 42 H 8.867651 4.502956 2.590950 5.991512 6.106622 43 H 7.360461 2.554612 4.506179 5.763676 5.426610 44 H 4.183695 2.295774 6.144690 3.359311 2.073717 45 H 3.538525 3.824739 6.766939 2.721897 2.044208 46 H 4.193551 4.642367 5.468552 2.623274 5.181303 47 H 3.433469 4.388076 6.569960 3.939848 5.961138 48 H 4.592859 3.471893 4.882124 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433061 0.000000 9 N 9.149667 11.238034 7.628203 0.000000 10 C 1.317537 1.358380 5.739676 9.921915 0.000000 11 C 2.200613 1.319532 5.666052 11.312284 2.087780 12 C 2.439962 3.603119 3.364693 10.017231 3.477301 13 C 3.301188 4.419315 2.967038 9.999653 4.296969 14 C 4.615593 5.900734 2.476409 10.045318 5.734073 15 C 5.743594 6.938589 3.180582 10.374842 6.788862 16 C 4.730076 6.442863 1.300683 8.885559 5.999757 17 C 6.069611 8.068483 2.302822 7.749391 7.381729 18 C 5.264922 7.383036 1.381667 6.857042 6.568160 19 C 8.225392 10.371416 6.488110 1.157412 9.082927 20 C 5.638405 7.871979 2.467405 5.383559 6.859856 21 C 6.542036 8.786787 3.729544 4.825831 7.718087 22 C 7.256075 9.501108 4.874460 3.505118 8.324596 23 C 7.174952 9.385370 5.086531 2.591370 8.152615 24 C 6.358907 8.532183 4.254285 3.505622 7.340921 25 C 5.538159 7.736807 2.876149 4.827002 6.653660 26 C 4.022521 4.375435 4.426657 11.337054 4.657468 27 C 4.394838 4.490087 5.188097 11.514250 4.783093 28 C 5.475398 5.062814 6.534028 12.829539 5.626615 29 C 6.165454 5.513491 7.204907 13.912955 6.296381 30 C 5.906838 5.416526 6.681884 13.776343 6.201172 31 C 4.902538 4.865356 5.356505 12.553124 5.429379 32 H 2.098305 2.151006 6.362249 9.626195 1.081065 33 H 3.229542 2.145963 6.159865 12.257970 3.146822 34 H 3.250974 5.040525 1.919404 8.150765 4.394058 35 H 5.092223 6.131467 3.316625 10.936888 6.147813 36 H 6.944571 8.963030 3.345285 7.701481 8.241148 37 H 6.912784 9.107669 4.065512 5.629621 8.111829 38 H 8.083681 10.306755 5.830601 3.487353 9.119263 39 H 6.614297 8.679237 4.894439 3.488307 7.477569 40 H 5.132527 7.229333 2.532390 5.639946 6.226906 41 H 4.190506 4.564317 4.939433 10.715981 4.592712 42 H 7.110773 6.237337 8.277523 14.915199 7.119287 43 H 6.700313 6.081465 7.437695 14.683024 6.966176 44 H 3.266168 3.955058 4.073594 10.944292 4.121105 45 H 2.527592 4.182785 2.756314 9.188831 3.751507 46 H 5.641508 6.970094 3.005524 9.657334 6.672240 47 H 6.642026 7.926305 3.474387 10.554411 7.748527 48 H 6.090397 6.952466 4.187081 11.338878 6.994744 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391217 1.551710 0.000000 14 C 4.799095 2.544393 1.563218 0.000000 15 C 5.897958 3.918815 2.562575 1.535153 0.000000 16 C 5.462756 2.976869 2.526382 1.506942 2.481671 17 C 7.239331 4.809235 4.825232 3.916771 4.664978 18 C 6.686723 4.391033 4.274909 3.672837 4.350961 19 C 10.358899 8.947555 8.922161 8.919694 9.277981 20 C 7.392111 5.362216 5.284753 4.937133 5.489387 21 C 8.368817 6.395410 6.521799 6.142932 6.775349 22 C 9.241292 7.469259 7.585903 7.340151 7.892932 23 C 9.242787 7.657923 7.619933 7.538554 7.942958 24 C 8.368295 6.821625 6.596021 6.599902 6.886243 25 C 7.400593 5.630713 5.344954 5.240326 5.575368 26 C 3.313273 2.515617 1.525462 2.537334 2.997961 27 C 3.739392 3.584012 2.536381 3.621034 3.662624 28 C 4.396842 4.719115 3.806072 4.763638 4.651820 29 C 4.696350 5.076620 4.348426 5.118539 5.091743 30 C 4.358711 4.386320 3.844262 4.417078 4.634067 31 C 3.668595 3.103782 2.557277 3.122684 3.614826 32 H 3.131498 4.464129 5.221920 6.638112 7.639215 33 H 1.080374 2.860538 3.598423 4.874908 5.922688 34 H 4.402967 2.664274 1.930552 2.481557 3.076712 35 H 4.909624 2.738039 2.163824 1.091717 2.153292 36 H 8.162201 5.770378 5.884769 4.952556 5.661489 37 H 8.609229 6.547650 6.810491 6.305243 7.047582 38 H 10.073056 8.327189 8.544897 8.268953 8.869993 39 H 8.618400 7.278159 6.937971 7.076283 7.229341 40 H 6.860578 5.149756 4.633873 4.619328 4.804935 41 H 4.035652 3.830584 2.733479 3.865118 3.816592 42 H 5.526373 6.123577 5.431235 6.168404 6.054533 43 H 4.998973 5.062659 4.689747 5.088637 5.344816 44 H 2.720005 1.089653 2.184921 2.812918 4.225001 45 H 3.297554 1.089277 2.176729 2.737807 4.183528 46 H 6.080245 4.222731 2.784162 2.169376 1.091283 47 H 6.848255 4.710691 3.511989 2.171191 1.091842 48 H 5.884082 4.244453 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933607 3.763201 2.452099 2.418957 25 C 4.161077 3.753899 2.487165 3.717338 1.398343 26 C 3.869691 6.254441 5.761815 10.288135 6.767203 27 C 4.877260 7.243174 6.561540 10.529922 7.377569 28 C 6.126794 8.530548 7.910206 11.865517 8.754880 29 C 6.576018 8.989353 8.553842 12.909690 9.549057 30 C 5.870178 8.219178 7.962879 12.722580 9.092997 31 C 4.531501 6.861744 6.611895 11.479013 7.764490 32 H 6.786244 7.985523 7.083689 8.881492 7.164891 33 H 5.739795 7.647130 7.230567 11.274416 8.085674 34 H 2.440168 4.189448 3.174846 7.094359 3.780341 35 H 2.120359 4.267169 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820200 2.742019 2.723897 4.581598 2.158321 38 H 6.858761 5.066110 4.644114 2.672999 3.401445 39 H 6.184530 5.870669 4.631904 2.673275 3.401507 40 H 3.784650 4.022176 2.686877 4.590108 2.148096 41 H 4.899689 7.145392 6.290320 9.774564 6.920004 42 H 7.639167 10.054617 9.629362 13.927632 10.618846 43 H 6.510983 8.775598 8.659551 13.611217 9.864637 44 H 3.387402 5.160530 5.010284 9.858586 6.122764 45 H 2.569727 3.956291 3.547285 8.105646 4.479166 46 H 2.769323 4.791360 4.198140 8.597424 5.102167 47 H 2.685116 4.464714 4.392235 9.448153 5.588241 48 H 3.436938 5.698731 5.407194 10.257785 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031686 9.070648 9.025598 7.924994 6.718392 27 C 8.702119 9.608988 9.365628 8.151574 7.069287 28 C 10.082220 10.990391 10.724514 9.489500 8.430279 29 C 10.838916 11.846040 11.706393 10.526753 9.387003 30 C 10.316535 11.422572 11.444981 10.360285 9.132841 31 C 8.963040 10.091858 10.173763 9.140334 7.882239 32 H 7.933187 8.371754 8.094785 7.336728 6.840949 33 H 9.088272 10.046493 10.107267 9.217188 8.168656 34 H 5.104774 5.995519 5.839046 4.726580 3.538827 35 H 6.797029 8.065430 8.393812 7.543029 6.170838 36 H 2.929245 4.246307 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263466 9.056089 8.681120 7.414155 6.432767 42 H 11.915624 12.912006 12.743970 11.543898 10.425604 43 H 11.040882 12.199000 12.304974 11.266947 10.007013 44 H 7.076628 8.228823 8.539767 7.771824 6.543358 45 H 5.409874 6.502994 6.797814 6.086145 4.904886 46 H 6.455277 7.445015 7.325366 6.172362 4.940680 47 H 6.782674 7.941604 8.097431 7.135889 5.821805 48 H 7.837343 8.942440 8.944970 7.838061 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625814 5.612842 6.429496 7.189256 7.200337 33 H 3.166071 3.689859 4.094521 4.083621 3.606119 34 H 3.200411 3.617336 4.999666 5.880581 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308997 8.318835 9.600986 10.029788 9.215799 37 H 8.331440 9.142358 10.508235 11.151021 10.504480 38 H 10.045935 10.630029 12.013185 12.838805 12.368852 39 H 8.148928 8.191543 9.476921 10.606738 10.581655 40 H 5.904822 6.139067 7.477994 8.484399 8.322678 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905896 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988216 4.920627 4.975773 4.040428 45 H 3.461014 4.488534 5.708026 6.129241 5.423524 46 H 3.319636 3.649045 4.727762 5.433465 5.217271 47 H 4.007835 4.724255 5.633811 5.956960 5.404924 48 H 2.671944 3.194769 3.927323 4.236441 3.850212 31 32 33 34 35 31 C 0.000000 32 H 6.466166 0.000000 33 H 3.108870 4.161423 0.000000 34 H 4.434558 5.024656 4.982109 0.000000 35 H 2.827980 7.126645 4.779796 3.483583 0.000000 36 H 7.861029 8.796526 8.574221 5.230113 5.211525 37 H 9.129065 8.394319 9.261565 5.632552 6.806435 38 H 11.022707 9.124478 10.880935 7.017721 8.931500 39 H 9.437526 7.383195 9.494004 5.012682 8.081804 40 H 7.130655 6.480289 7.591230 2.756584 5.632987 41 H 3.363420 5.278891 4.253294 3.182831 4.521331 42 H 3.383811 7.967521 4.847964 6.933367 6.052489 43 H 2.132504 7.986079 4.103012 6.554082 4.562787 44 H 2.800209 5.158836 2.677550 3.644833 2.561063 45 H 4.099032 4.602623 3.783843 2.559396 3.028849 46 H 4.242161 7.415415 6.259539 2.653522 3.060121 47 H 4.428735 8.596353 6.840302 3.881585 2.514093 48 H 3.069371 7.887887 5.750531 3.754538 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744388 4.292328 4.950966 2.470188 0.000000 41 H 8.221341 8.814976 10.099494 7.351497 5.456583 42 H 11.091053 12.233275 13.909962 11.582869 9.502741 43 H 9.723367 11.145019 13.113411 11.541143 9.239221 44 H 6.056188 7.087196 9.032635 8.286715 6.107766 45 H 4.864757 5.513142 7.318807 6.656003 4.598765 46 H 5.798902 6.885436 8.468967 6.399648 4.061944 47 H 5.351668 6.963043 8.869696 7.555597 5.164588 48 H 6.691890 8.110854 9.929647 8.105714 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478996 5.974887 4.514112 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490855 6.387164 6.050620 4.763282 4.411686 47 H 4.893547 6.870049 5.983098 4.908909 4.829182 48 H 3.557996 5.131485 4.544762 4.417723 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491608375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000024 0.000000704 0.000000223 2 9 0.000000260 0.000001141 0.000000666 3 9 -0.000000516 0.000000437 0.000000004 4 8 -0.000000201 0.000000050 -0.000000115 5 7 0.000000646 -0.000000394 0.000000407 6 7 0.000000674 -0.000000505 0.000000248 7 7 0.000000989 -0.000000630 0.000000506 8 7 -0.000000074 -0.000000104 -0.000000142 9 7 -0.000000448 -0.000002141 -0.000001122 10 6 0.000001054 -0.000000685 0.000000229 11 6 0.000001025 0.000000049 0.000000438 12 6 0.000000506 0.000000367 0.000000422 13 6 0.000000134 0.000000228 0.000000306 14 6 -0.000000207 0.000000630 0.000000140 15 6 -0.000000664 0.000000758 -0.000000108 16 6 -0.000000419 0.000000687 0.000000147 17 6 -0.000000063 0.000000291 0.000000096 18 6 -0.000000177 -0.000000018 -0.000000185 19 6 -0.000000466 -0.000001751 -0.000001017 20 6 -0.000000246 -0.000000521 -0.000000359 21 6 -0.000000083 -0.000000692 -0.000000237 22 6 -0.000000238 -0.000001049 -0.000000513 23 6 -0.000000295 -0.000001373 -0.000000755 24 6 -0.000000518 -0.000001178 -0.000000838 25 6 -0.000000357 -0.000000808 -0.000000589 26 6 0.000000093 0.000000520 0.000000196 27 6 -0.000000258 0.000000371 0.000000111 28 6 -0.000000006 0.000000551 -0.000000080 29 6 -0.000000083 0.000000947 0.000000423 30 6 0.000000106 0.000001148 0.000000568 31 6 0.000000231 0.000000965 0.000000374 32 1 0.000001001 -0.000001174 0.000000183 33 1 0.000000955 0.000000173 0.000000656 34 1 -0.000000150 -0.000000109 -0.000000183 35 1 -0.000000023 0.000000906 0.000000392 36 1 -0.000000041 0.000000239 0.000000065 37 1 0.000000089 -0.000000480 -0.000000151 38 1 -0.000000042 -0.000001218 -0.000000515 39 1 -0.000000637 -0.000001386 -0.000000963 40 1 -0.000000539 -0.000000639 -0.000000579 41 1 -0.000000297 0.000000076 -0.000000115 42 1 -0.000000052 0.000001102 0.000000392 43 1 0.000000268 0.000001438 0.000000745 44 1 0.000000681 0.000000429 0.000000663 45 1 0.000000532 0.000000002 0.000000305 46 1 -0.000000773 0.000000565 -0.000000269 47 1 -0.000000745 0.000001071 -0.000000068 48 1 -0.000000651 0.000001007 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002141 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000047 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 19 77 DE= -2.64D-11 DEPred=-3.15D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00287 0.00306 0.00459 0.00557 Eigenvalues --- 0.00857 0.01030 0.01308 0.01548 0.01659 Eigenvalues --- 0.01853 0.01983 0.02076 0.02126 0.02140 Eigenvalues --- 0.02178 0.02189 0.02219 0.02231 0.02238 Eigenvalues --- 0.02240 0.02244 0.02264 0.02271 0.02287 Eigenvalues --- 0.02296 0.02303 0.02312 0.02357 0.02478 Eigenvalues --- 0.02521 0.02909 0.02954 0.03487 0.04390 Eigenvalues --- 0.04837 0.04976 0.05151 0.05472 0.05546 Eigenvalues --- 0.05619 0.05978 0.06741 0.07101 0.07381 Eigenvalues --- 0.07681 0.08520 0.08626 0.09586 0.12794 Eigenvalues --- 0.15151 0.15509 0.15836 0.15976 0.15994 Eigenvalues --- 0.15999 0.16001 0.16004 0.16009 0.16013 Eigenvalues --- 0.16023 0.16088 0.16281 0.17369 0.17683 Eigenvalues --- 0.18941 0.19579 0.21240 0.22012 0.22093 Eigenvalues --- 0.22699 0.23079 0.23238 0.23485 0.23708 Eigenvalues --- 0.24126 0.24591 0.24916 0.25002 0.25035 Eigenvalues --- 0.25321 0.25437 0.25803 0.26758 0.27254 Eigenvalues --- 0.28720 0.29513 0.29766 0.30552 0.31551 Eigenvalues --- 0.33104 0.33567 0.34145 0.34557 0.34671 Eigenvalues --- 0.34710 0.35000 0.35021 0.35273 0.35495 Eigenvalues --- 0.35539 0.35571 0.35603 0.35625 0.35720 Eigenvalues --- 0.35959 0.35999 0.36112 0.36356 0.37438 Eigenvalues --- 0.39233 0.40603 0.41042 0.42707 0.42802 Eigenvalues --- 0.43505 0.44969 0.45941 0.46114 0.46811 Eigenvalues --- 0.47164 0.47407 0.47541 0.48049 0.48278 Eigenvalues --- 0.48621 0.49167 0.50407 0.51664 0.52543 Eigenvalues --- 0.52792 0.53701 0.54313 0.55934 0.60125 Eigenvalues --- 0.66156 0.67339 1.30800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.63029988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33868836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91520 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 0.00000 0.00000 0.00001 0.00001 1.27170 D6 -0.83569 -0.00000 0.00000 0.00001 0.00001 -0.83568 D7 -2.93455 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 -0.00000 0.00000 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0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.406680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.926441 6.673797 2 9 0 -1.988853 10.819395 2.821667 3 9 0 2.368154 9.375482 -0.054388 4 8 0 1.084419 8.418277 4.470439 5 7 0 1.125776 11.197761 5.089107 6 7 0 2.143734 10.918698 5.934776 7 7 0 2.701430 12.623949 4.566413 8 7 0 -0.492434 7.381499 6.490006 9 7 0 3.769465 4.254652 11.989870 10 6 0 3.060354 11.797195 5.582704 11 6 0 1.479445 12.213722 4.284221 12 6 0 -0.101781 10.427966 5.116085 13 6 0 -0.055049 9.191347 4.179925 14 6 0 -1.351268 8.339411 4.374020 15 6 0 -1.369227 7.118137 3.444041 16 6 0 -1.478481 7.879643 5.803462 17 6 0 -2.193901 7.228576 8.034227 18 6 0 -0.874596 7.012630 7.765502 19 6 0 2.985452 4.722405 11.278439 20 6 0 0.120966 6.429657 8.682224 21 6 0 -0.114471 6.371227 10.060157 22 6 0 0.818242 5.809917 10.914099 23 6 0 2.013889 5.301703 10.397125 24 6 0 2.264369 5.361658 9.023625 25 6 0 1.322396 5.922145 8.177880 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179241 9.294624 1.966536 28 6 0 1.283834 9.733947 0.658681 29 6 0 0.321194 10.524500 0.058038 30 6 0 -0.790606 10.885537 0.808423 31 6 0 -0.892531 10.445717 2.114775 32 1 0 4.019145 11.848635 6.079470 33 1 0 0.823866 12.619182 3.527238 34 1 0 0.912125 7.972868 5.323130 35 1 0 -2.207681 8.975048 4.140849 36 1 0 -2.744170 7.002762 8.934832 37 1 0 -1.027540 6.781998 10.475306 38 1 0 0.628918 5.770735 11.980350 39 1 0 3.191596 4.967419 8.624410 40 1 0 1.511105 5.963243 7.112420 41 1 0 1.954125 8.677049 2.399302 42 1 0 0.441633 10.846928 -0.968926 43 1 0 -1.578961 11.502561 0.394464 44 1 0 -0.929818 11.080975 4.841718 45 1 0 -0.239758 10.104717 6.147102 46 1 0 -0.487245 6.499173 3.616933 47 1 0 -2.260339 6.514491 3.627477 48 1 0 -1.377471 7.428138 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918002 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647684 4.234243 4.799821 0.000000 5 N 5.482225 3.871092 5.596405 2.847805 0.000000 6 N 5.977726 5.174899 6.188859 3.085213 1.352505 7 N 7.665834 5.319710 5.658217 4.506841 2.188586 8 N 2.551354 5.245484 7.415392 2.764060 4.375498 9 N 9.341984 12.661359 13.162474 9.004837 10.139841 10 C 7.255099 5.837286 6.174192 4.069219 2.084599 11 C 6.630294 4.014014 5.260128 3.820487 1.343540 12 C 4.117943 2.996433 5.825985 2.421318 1.449209 13 C 4.045215 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875232 2.438871 3.849320 15 C 3.697733 3.804024 5.594876 2.960445 5.057135 16 C 1.734534 4.218260 7.165790 2.938628 4.278126 17 C 1.718370 6.332993 9.531382 4.986317 5.953857 18 C 2.540022 6.338338 8.789152 4.083017 5.355362 19 C 8.187359 11.551363 12.266424 7.976356 9.148577 20 C 3.984786 7.620188 9.489792 4.756258 6.054333 21 C 4.699643 8.700301 10.839419 6.072289 7.038819 22 C 6.072252 9.922807 11.637147 6.956662 7.940653 23 C 6.758154 10.190899 11.222981 6.760366 7.982938 24 C 6.291547 9.291989 9.926323 5.609519 7.130002 25 C 4.977345 7.977245 8.988292 4.475760 6.116478 26 C 5.273667 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654525 3.657218 28 C 7.590323 4.070281 1.346371 4.037357 4.668663 29 C 7.836050 3.613990 2.350091 4.948532 5.139289 30 C 6.924168 2.343784 3.605895 4.797233 4.700453 31 C 5.610806 1.356928 4.059894 3.683476 3.672299 32 H 8.043546 6.911487 6.816632 4.792593 3.126666 33 H 6.810124 3.412983 5.072914 4.313365 2.133313 34 H 4.118315 4.772390 5.745002 0.977321 3.240424 35 H 2.847628 2.278100 6.220823 3.355078 4.117230 36 H 2.453610 7.246239 10.609984 6.049181 6.882158 37 H 4.423348 8.706485 11.363598 6.572382 7.290190 38 H 6.768852 10.780685 12.682826 7.975947 8.785710 39 H 7.115208 9.734193 9.768860 5.796904 7.455411 40 H 4.919323 7.364949 7.983799 3.631710 5.625163 41 H 6.569766 4.507229 2.584536 2.261186 3.778254 42 H 8.867650 4.502956 2.590950 5.991512 6.106628 43 H 7.360456 2.554612 4.506179 5.763677 5.426617 44 H 4.183678 2.295775 6.144688 3.359310 2.073718 45 H 3.538496 3.824737 6.766940 2.721897 2.044207 46 H 4.193567 4.642369 5.468552 2.623273 5.181299 47 H 3.433495 4.388078 6.569959 3.939848 5.961138 48 H 4.592874 3.471896 4.882122 3.367059 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446284 6.433060 0.000000 9 N 9.149682 11.238040 7.628201 0.000000 10 C 1.317537 1.358380 5.739676 9.921924 0.000000 11 C 2.200613 1.319532 5.666055 11.312294 2.087780 12 C 2.439961 3.603120 3.364704 10.017249 3.477301 13 C 3.301195 4.419310 2.967041 9.999655 4.296972 14 C 4.615595 5.900732 2.476406 10.045314 5.734074 15 C 5.743598 6.938583 3.180570 10.374820 6.788863 16 C 4.730068 6.442856 1.300684 8.885558 5.999748 17 C 6.069577 8.068460 2.302822 7.749391 7.381696 18 C 5.264907 7.383024 1.381667 6.857042 6.568143 19 C 8.225404 10.371420 6.488109 1.157412 9.082932 20 C 5.638400 7.871972 2.467404 5.383559 6.859846 21 C 6.541999 8.786754 3.729541 4.825831 7.718045 22 C 7.256048 9.501081 4.874458 3.505118 8.324562 23 C 7.174960 9.385371 5.086530 2.591370 8.152616 24 C 6.358949 8.532211 4.254285 3.505622 7.340958 25 C 5.538199 7.736834 2.876150 4.827002 6.653694 26 C 4.022537 4.375435 4.426657 11.337053 4.657481 27 C 4.394860 4.490081 5.188095 11.514243 4.783108 28 C 5.475422 5.062812 6.534026 12.829532 5.626635 29 C 6.165476 5.513498 7.204905 13.912950 6.296403 30 C 5.906856 5.416538 6.681884 13.776343 6.201191 31 C 4.902553 4.865365 5.356506 12.553127 5.429395 32 H 2.098305 2.151006 6.362248 9.626201 1.081065 33 H 3.229542 2.145963 6.159868 12.257980 3.146822 34 H 3.250982 5.040514 1.919402 8.150763 4.394058 35 H 5.092226 6.131472 3.316626 10.936889 6.147817 36 H 6.944530 8.963001 3.345285 7.701480 8.241108 37 H 6.912718 9.107613 4.065508 5.629621 8.111759 38 H 8.083635 10.306712 5.830598 3.487353 9.119209 39 H 6.614369 8.679289 4.894440 3.488307 7.477636 40 H 5.132602 7.229387 2.532394 5.639946 6.226974 41 H 4.190528 4.564303 4.939429 10.715971 4.592723 42 H 7.110795 6.237345 8.277521 14.915193 7.119310 43 H 6.700329 6.081481 7.437696 14.683026 6.966196 44 H 3.266165 3.955063 4.073609 10.944315 4.121105 45 H 2.527584 4.182785 2.756329 9.188856 3.751502 46 H 5.641511 6.970082 3.005508 9.657305 6.672238 47 H 6.642028 7.926301 3.474373 10.554384 7.748526 48 H 6.090406 6.952463 4.187071 11.338855 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391209 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976868 2.526380 1.506942 2.481671 17 C 7.239316 4.809222 4.825225 3.916771 4.664985 18 C 6.686717 4.391034 4.274907 3.672835 4.350956 19 C 10.358907 8.947572 8.922163 8.919690 9.277960 20 C 7.392111 5.362224 5.284753 4.937131 5.489375 21 C 8.368796 6.395400 6.521789 6.142928 6.775342 22 C 9.241276 7.469256 7.585895 7.340146 7.892922 23 C 9.242793 7.657938 7.619935 7.538551 7.942939 24 C 8.368323 6.821658 6.596033 6.599899 6.886217 25 C 7.400620 5.630745 5.344968 5.240325 5.575344 26 C 3.313265 2.515617 1.525463 2.537334 2.997961 27 C 3.739375 3.584012 2.536381 3.621034 3.662623 28 C 4.396827 4.719115 3.806072 4.763637 4.651820 29 C 4.696343 5.076619 4.348426 5.118539 5.091744 30 C 4.358713 4.386319 3.844262 4.417078 4.634068 31 C 3.668598 3.103782 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221925 6.638114 7.639218 33 H 1.080374 2.860539 3.598408 4.874904 5.922675 34 H 4.402956 2.664279 1.930553 2.481555 3.076704 35 H 4.909630 2.738041 2.163825 1.091717 2.153292 36 H 8.162182 5.770362 5.884762 4.952557 5.661498 37 H 8.609189 6.547623 6.810471 6.305238 7.047582 38 H 10.073027 8.327176 8.544883 8.268948 8.869986 39 H 8.618446 7.278205 6.937992 7.076282 7.229310 40 H 6.860626 5.149807 4.633899 4.619328 4.804903 41 H 4.035629 3.830584 2.733478 3.865118 3.816590 42 H 5.526368 6.123576 5.431235 6.168404 6.054534 43 H 4.998981 5.062659 4.689747 5.088637 5.344818 44 H 2.720013 1.089653 2.184922 2.812923 4.225005 45 H 3.297557 1.089277 2.176728 2.737806 4.183527 46 H 6.080231 4.222731 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884075 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761812 10.288135 6.767202 27 C 4.877259 7.243170 6.561536 10.529915 7.377564 28 C 6.126794 8.530545 7.910203 11.865510 8.754876 29 C 6.576016 8.989349 8.553838 12.909685 9.549053 30 C 5.870177 8.219175 7.962877 12.722580 9.092996 31 C 4.531499 6.861740 6.611893 11.479015 7.764490 32 H 6.786234 7.985484 7.083668 8.881495 7.164876 33 H 5.739794 7.647124 7.230566 11.274425 8.085677 34 H 2.440166 4.189441 3.174841 7.094357 3.780337 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.672999 3.401445 39 H 6.184531 5.870667 4.631904 2.673274 3.401507 40 H 3.784651 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774554 6.919997 42 H 7.639166 10.054614 9.629359 13.927626 10.618843 43 H 6.510982 8.775595 8.659550 13.611219 9.864637 44 H 3.387405 5.160523 5.010289 9.858607 6.122777 45 H 2.569724 3.956274 3.547287 8.105670 4.479178 46 H 2.769324 4.791366 4.198132 8.597396 5.102150 47 H 2.685117 4.464726 4.392230 9.448128 5.588228 48 H 3.436938 5.698738 5.407189 10.257764 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070639 9.025597 7.925003 6.718401 27 C 8.702105 9.608974 9.365622 8.151578 7.069293 28 C 10.082207 10.990377 10.724507 9.489502 8.430283 29 C 10.838905 11.846029 11.706389 10.526757 9.387008 30 C 10.316527 11.422565 11.444981 10.360292 9.132849 31 C 8.963032 10.091852 10.173764 9.140343 7.882249 32 H 7.933136 8.371710 8.094783 7.336767 6.840984 33 H 9.088259 10.046484 10.107275 9.217211 8.168678 34 H 5.104760 5.995507 5.839043 4.726589 3.538839 35 H 6.797030 8.065431 8.393813 7.543031 6.170841 36 H 2.929250 4.246310 5.260326 5.271296 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263449 9.056072 8.681111 7.414157 6.432771 42 H 11.915613 12.911994 12.743964 11.543901 10.425608 43 H 11.040875 12.198995 12.304976 11.266955 10.007021 44 H 7.076625 8.228826 8.539786 7.771857 6.543392 45 H 5.409866 6.502994 6.797836 6.086185 4.904926 46 H 6.455267 7.444999 7.325341 6.172329 4.940648 47 H 6.782672 7.941596 8.097408 7.135855 5.821773 48 H 7.837336 8.942428 8.944951 7.838036 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612865 6.429525 7.189285 7.200361 33 H 3.166048 3.689820 4.094480 4.083591 3.606105 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046321 4.094280 36 H 7.308992 8.318831 9.600983 10.029784 9.215795 37 H 8.331421 9.142337 10.508215 11.151003 10.504465 38 H 10.045920 10.630010 12.013166 12.838789 12.368840 39 H 8.148943 8.191555 9.476930 10.606748 10.581669 40 H 5.904842 6.139084 7.478008 8.484412 8.322693 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488535 5.708027 6.129240 5.423523 46 H 3.319636 3.649045 4.727762 5.433467 5.217273 47 H 4.007836 4.724254 5.633810 5.956961 5.404926 48 H 2.671945 3.194768 3.927322 4.236442 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466185 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434558 5.024658 4.982093 0.000000 35 H 2.827979 7.126648 4.779802 3.483582 0.000000 36 H 7.861024 8.796477 8.574214 5.230105 5.211526 37 H 9.129049 8.394237 9.261537 5.632529 6.806434 38 H 11.022697 9.124412 10.880916 7.017704 8.931500 39 H 9.437542 7.383271 9.494040 5.012700 8.081807 40 H 7.130673 6.480362 7.591268 2.756615 5.632989 41 H 3.363420 5.278911 4.253251 3.182830 4.521330 42 H 3.383811 7.967553 4.847935 6.933366 6.052487 43 H 2.132504 7.986103 4.103009 6.554082 4.562785 44 H 2.800207 5.158834 2.677563 3.644838 2.561070 45 H 4.099031 4.602617 3.783850 2.559404 3.028848 46 H 4.242162 7.415415 6.259518 2.653512 3.060122 47 H 4.428737 8.596353 6.840294 3.881577 2.514094 48 H 3.069374 7.887896 5.750516 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814952 10.099471 7.351507 5.456600 42 H 11.091050 12.233257 13.909945 11.582877 9.502753 43 H 9.723363 11.145005 13.113402 11.541157 9.239235 44 H 6.056178 7.087176 9.032629 8.286760 6.107813 45 H 4.864735 5.513113 7.318797 6.656057 4.598823 46 H 5.798911 6.885433 8.468955 6.399608 4.061903 47 H 5.351684 6.963054 8.869695 7.555553 5.164542 48 H 6.691899 8.110853 9.929639 8.105684 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514109 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490853 6.387166 6.050622 4.763285 4.411684 47 H 4.893545 6.870050 5.983100 4.908915 4.829181 48 H 3.557993 5.131487 4.544766 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494276726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000351 0.000000728 0.000000330 2 9 0.000000368 0.000001147 0.000000634 3 9 -0.000000344 0.000000374 -0.000000097 4 8 -0.000000088 0.000000025 -0.000000224 5 7 0.000000882 0.000000032 0.000000331 6 7 0.000000678 -0.000000694 0.000000172 7 7 0.000000949 -0.000000339 0.000000430 8 7 -0.000000293 0.000000143 -0.000000001 9 7 -0.000000512 -0.000002095 -0.000001161 10 6 0.000000994 -0.000000911 0.000000278 11 6 0.000000739 -0.000000308 0.000000559 12 6 0.000000640 0.000000310 0.000000362 13 6 -0.000000153 0.000000185 0.000000147 14 6 -0.000000175 0.000000770 -0.000000019 15 6 -0.000000659 0.000000804 -0.000000073 16 6 0.000000341 0.000000311 0.000000299 17 6 -0.000000003 0.000000208 0.000000060 18 6 -0.000000053 -0.000000025 -0.000000319 19 6 -0.000000257 -0.000001876 -0.000000852 20 6 -0.000000272 -0.000000516 -0.000000343 21 6 -0.000000110 -0.000000663 -0.000000443 22 6 -0.000000338 -0.000001062 -0.000000494 23 6 -0.000000304 -0.000001362 -0.000000808 24 6 -0.000000420 -0.000001151 -0.000000859 25 6 -0.000000600 -0.000000666 -0.000000562 26 6 0.000000116 0.000000550 0.000000232 27 6 -0.000000168 0.000000379 0.000000027 28 6 -0.000000308 0.000000628 0.000000136 29 6 0.000000015 0.000000914 0.000000387 30 6 0.000000142 0.000001150 0.000000514 31 6 0.000000089 0.000000977 0.000000494 32 1 0.000001053 -0.000001181 0.000000176 33 1 0.000000981 0.000000221 0.000000761 34 1 -0.000000213 -0.000000204 -0.000000067 35 1 -0.000000004 0.000000949 0.000000399 36 1 -0.000000080 0.000000252 0.000000069 37 1 0.000000074 -0.000000565 -0.000000153 38 1 -0.000000059 -0.000001286 -0.000000489 39 1 -0.000000619 -0.000001327 -0.000000940 40 1 -0.000000503 -0.000000592 -0.000000567 41 1 -0.000000304 0.000000060 -0.000000155 42 1 -0.000000068 0.000001108 0.000000396 43 1 0.000000279 0.000001448 0.000000748 44 1 0.000000625 0.000000460 0.000000594 45 1 0.000000502 0.000000027 0.000000382 46 1 -0.000000763 0.000000562 -0.000000244 47 1 -0.000000783 0.000001065 -0.000000052 48 1 -0.000000665 0.000001036 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000089 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 19 78 DE= 3.50D-11 DEPred=-1.41D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00275 0.00320 0.00456 0.00786 Eigenvalues --- 0.00854 0.01035 0.01308 0.01642 0.01656 Eigenvalues --- 0.01856 0.01974 0.02087 0.02126 0.02142 Eigenvalues --- 0.02179 0.02191 0.02219 0.02230 0.02235 Eigenvalues --- 0.02238 0.02246 0.02264 0.02267 0.02284 Eigenvalues --- 0.02297 0.02306 0.02337 0.02385 0.02489 Eigenvalues --- 0.02533 0.02865 0.02915 0.03483 0.04389 Eigenvalues --- 0.04834 0.05037 0.05162 0.05474 0.05556 Eigenvalues --- 0.05621 0.05986 0.06744 0.07099 0.07602 Eigenvalues --- 0.08005 0.08445 0.08562 0.09619 0.12819 Eigenvalues --- 0.15225 0.15438 0.15833 0.15977 0.15984 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16023 0.16091 0.16295 0.17338 0.17767 Eigenvalues --- 0.18871 0.19556 0.21549 0.21905 0.22029 Eigenvalues --- 0.22804 0.23078 0.23304 0.23499 0.23716 Eigenvalues --- 0.24124 0.24597 0.24928 0.25005 0.25070 Eigenvalues --- 0.25288 0.25583 0.25815 0.26370 0.27256 Eigenvalues --- 0.28618 0.29513 0.29785 0.30606 0.31628 Eigenvalues --- 0.33120 0.33426 0.34262 0.34578 0.34699 Eigenvalues --- 0.34720 0.34886 0.35016 0.35282 0.35499 Eigenvalues --- 0.35534 0.35573 0.35599 0.35626 0.35720 Eigenvalues --- 0.35932 0.36007 0.36106 0.36407 0.37596 Eigenvalues --- 0.38927 0.40438 0.41102 0.42782 0.42816 Eigenvalues --- 0.43510 0.45112 0.46028 0.46115 0.46858 Eigenvalues --- 0.47073 0.47421 0.47535 0.48092 0.48293 Eigenvalues --- 0.48636 0.49410 0.50050 0.51686 0.52499 Eigenvalues --- 0.52803 0.53661 0.54318 0.55936 0.60153 Eigenvalues --- 0.66209 0.67459 1.30801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.69719495D-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= 2.07579923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -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 0.000240 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.088570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978146 7.926367 6.673765 2 9 0 -1.988833 10.819426 2.821700 3 9 0 2.368122 9.375476 -0.054415 4 8 0 1.084414 8.418239 4.470415 5 7 0 1.125806 11.197728 5.089110 6 7 0 2.143785 10.918631 5.934744 7 7 0 2.701456 12.623922 4.566421 8 7 0 -0.492434 7.381502 6.490005 9 7 0 3.769477 4.254750 11.989917 10 6 0 3.060401 11.797134 5.582676 11 6 0 1.479461 12.213711 4.284247 12 6 0 -0.101755 10.427940 5.116093 13 6 0 -0.055045 9.191331 4.179919 14 6 0 -1.351275 8.339413 4.374015 15 6 0 -1.369264 7.118153 3.444018 16 6 0 -1.478485 7.879623 5.803451 17 6 0 -2.193919 7.228510 8.034198 18 6 0 -0.874604 7.012607 7.765492 19 6 0 2.985461 4.722482 11.278477 20 6 0 0.120963 6.429659 8.682225 21 6 0 -0.114502 6.371196 10.060151 22 6 0 0.818215 5.809911 10.914105 23 6 0 2.013895 5.301754 10.397149 24 6 0 2.264401 5.361741 9.023656 25 6 0 1.322424 5.922204 8.177900 26 6 0 0.070072 9.649266 2.730203 27 6 0 1.179227 9.294613 1.966520 28 6 0 1.283814 9.733950 0.658669 29 6 0 0.321181 10.524526 0.058044 30 6 0 -0.790606 10.885572 0.808445 31 6 0 -0.892525 10.445738 2.114792 32 1 0 4.019205 11.848553 6.079419 33 1 0 0.823864 12.619200 3.527294 34 1 0 0.912125 7.972841 5.323113 35 1 0 -2.207679 8.975068 4.140862 36 1 0 -2.744194 7.002672 8.934795 37 1 0 -1.027597 6.781923 10.475287 38 1 0 0.628870 5.770704 11.980352 39 1 0 3.191653 4.967546 8.624456 40 1 0 1.511155 5.963324 7.112444 41 1 0 1.954106 8.677021 2.399270 42 1 0 0.441614 10.846964 -0.968918 43 1 0 -1.578954 11.502613 0.394500 44 1 0 -0.929789 11.080959 4.841739 45 1 0 -0.239726 10.104682 6.147108 46 1 0 -0.487293 6.499170 3.616892 47 1 0 -2.260387 6.514521 3.627452 48 1 0 -1.377512 7.428171 2.397788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918021 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647695 4.234242 4.799823 0.000000 5 N 5.482276 3.871077 5.596410 2.847816 0.000000 6 N 5.977789 5.174883 6.188835 3.085204 1.352506 7 N 7.665885 5.319686 5.658236 4.506863 2.188585 8 N 2.551354 5.245474 7.415400 2.764058 4.375476 9 N 9.341984 12.661332 13.162507 9.004839 10.139777 10 C 7.255160 5.837265 6.174178 4.069224 2.084599 11 C 6.630337 4.013993 5.260160 3.820514 1.343539 12 C 4.117988 2.996425 5.825987 2.421321 1.449210 13 C 4.045234 2.869667 4.882135 1.407276 2.499333 14 C 2.847133 2.994433 5.875231 2.438869 3.849319 15 C 3.697698 3.804020 5.594873 2.960447 5.057137 16 C 1.734536 4.218262 7.165791 2.938629 4.278135 17 C 1.718370 6.332999 9.531388 4.986328 5.953891 18 C 2.540022 6.338332 8.789162 4.083023 5.355362 19 C 8.187360 11.551338 12.266455 7.976359 9.148518 20 C 3.984786 7.620174 9.489808 4.756262 6.054310 21 C 4.699641 8.700290 10.839446 6.072308 7.038823 22 C 6.072250 9.922791 11.637178 6.956678 7.940639 23 C 6.758154 10.190877 11.223008 6.760369 7.982888 24 C 6.291549 9.291964 9.926340 5.609506 7.129923 25 C 4.977348 7.977223 8.988303 4.475744 6.116407 26 C 5.273679 2.369965 3.620787 2.360647 3.012765 27 C 6.427597 3.618424 2.346101 2.654528 3.657221 28 C 7.590325 4.070281 1.346371 4.037359 4.668664 29 C 7.836054 3.613990 2.350091 4.948534 5.139285 30 C 6.924175 2.343784 3.605895 4.797234 4.700444 31 C 5.610818 1.356928 4.059894 3.683477 3.672290 32 H 8.043612 6.911466 6.816605 4.792593 3.126666 33 H 6.810157 3.412963 5.072979 4.313402 2.133312 34 H 4.118327 4.772386 5.745009 0.977321 3.240418 35 H 2.847628 2.278100 6.220823 3.355076 4.117222 36 H 2.453610 7.246248 10.609989 6.049194 6.882201 37 H 4.423343 8.706481 11.363629 6.572412 7.290225 38 H 6.768848 10.780671 12.682863 7.975970 8.785713 39 H 7.115212 9.734162 9.768872 5.796878 7.455304 40 H 4.919329 7.364925 7.983799 3.631670 5.625065 41 H 6.569771 4.507229 2.584535 2.261189 3.778265 42 H 8.867651 4.502956 2.590950 5.991514 6.106624 43 H 7.360464 2.554612 4.506179 5.763677 5.426605 44 H 4.183723 2.295764 6.144690 3.359311 2.073716 45 H 3.538554 3.824732 6.766942 2.721899 2.044208 46 H 4.193532 4.642366 5.468549 2.623278 5.181308 47 H 3.433440 4.388073 6.569955 3.939850 5.961138 48 H 4.592843 3.471891 4.882118 3.367060 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446262 6.433046 0.000000 9 N 9.149607 11.237973 7.628204 0.000000 10 C 1.317537 1.358380 5.739659 9.921849 0.000000 11 C 2.200613 1.319532 5.666038 11.312232 2.087780 12 C 2.439962 3.603120 3.364677 10.017194 3.477301 13 C 3.301185 4.419317 2.967034 9.999644 4.296968 14 C 4.615591 5.900734 2.476412 10.045324 5.734071 15 C 5.743593 6.938591 3.180601 10.374880 6.788862 16 C 4.730079 6.442866 1.300683 8.885560 5.999760 17 C 6.069627 8.068498 2.302822 7.749391 7.381745 18 C 5.264915 7.383029 1.381667 6.857043 6.568153 19 C 8.225337 10.371361 6.488112 1.157412 9.082866 20 C 5.638380 7.871956 2.467405 5.383560 6.859831 21 C 6.542019 8.786767 3.729543 4.825831 7.718069 22 C 7.256045 9.501076 4.874460 3.505118 8.324564 23 C 7.174904 9.385323 5.086532 2.591370 8.152563 24 C 6.358848 8.532130 4.254287 3.505623 7.340861 25 C 5.538110 7.736766 2.876152 4.827003 6.653612 26 C 4.022518 4.375438 4.426655 11.337051 4.657468 27 C 4.394839 4.490096 5.188099 11.514258 4.783097 28 C 5.475398 5.062822 6.534031 12.829550 5.626619 29 C 6.165452 5.513495 7.204908 13.912960 6.296381 30 C 5.906834 5.416525 6.681882 13.776338 6.201168 31 C 4.902533 4.865353 5.356501 12.553115 5.429375 32 H 2.098306 2.151006 6.362233 9.626121 1.081066 33 H 3.229542 2.145963 6.159852 12.257923 3.146821 34 H 3.250962 5.040521 1.919402 8.150764 4.394050 35 H 5.092218 6.131463 3.316623 10.936886 6.147808 36 H 6.944593 8.963049 3.345285 7.701479 8.241170 37 H 6.912782 9.107662 4.065509 5.629621 8.111825 38 H 8.083656 10.306725 5.830600 3.487352 9.119235 39 H 6.614227 8.679173 4.894442 3.488308 7.477494 40 H 5.132471 7.229289 2.532395 5.639947 6.226852 41 H 4.190510 4.564330 4.939438 10.715996 4.592719 42 H 7.110771 6.237342 8.277524 14.915206 7.119287 43 H 6.700307 6.081460 7.437692 14.683015 6.966170 44 H 3.266170 3.955057 4.073579 10.944254 4.121105 45 H 2.527594 4.182785 2.756293 9.188789 3.751508 46 H 5.641510 6.970101 3.005547 9.657384 6.672245 47 H 6.642026 7.926306 3.474410 10.554462 7.748527 48 H 6.090393 6.952465 4.187097 11.338917 6.994742 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391220 1.551710 0.000000 14 C 4.799095 2.544390 1.563218 0.000000 15 C 5.897960 3.918813 2.562575 1.535152 0.000000 16 C 5.462760 2.976872 2.526384 1.506943 2.481670 17 C 7.239343 4.809245 4.825238 3.916771 4.664974 18 C 6.686716 4.391026 4.274909 3.672839 4.350973 19 C 10.358851 8.947521 8.922153 8.919700 9.278018 20 C 7.392090 5.362197 5.284749 4.937136 5.489409 21 C 8.368797 6.395392 6.521796 6.142933 6.775366 22 C 9.241262 7.469236 7.585898 7.340152 7.892956 23 C 9.242746 7.657892 7.619926 7.538560 7.942991 24 C 8.368251 6.821592 6.596013 6.599909 6.886281 25 C 7.400558 5.630684 5.344948 5.240334 5.575403 26 C 3.313278 2.515616 1.525462 2.537333 2.997958 27 C 3.739402 3.584014 2.536382 3.621033 3.662621 28 C 4.396852 4.719116 3.806072 4.763636 4.651816 29 C 4.696355 5.076619 4.348426 5.118538 5.091738 30 C 4.358711 4.386317 3.844261 4.417077 4.634062 31 C 3.668594 3.103778 2.557276 3.122683 3.614823 32 H 3.131498 4.464129 5.221919 6.638111 7.639216 33 H 1.080373 2.860538 3.598428 4.874910 5.922690 34 H 4.402964 2.664267 1.930551 2.481560 3.076723 35 H 4.909620 2.738033 2.163823 1.091717 2.153291 36 H 8.162217 5.770392 5.884776 4.952556 5.661483 37 H 8.609219 6.547640 6.810489 6.305241 7.047590 38 H 10.073027 8.327167 8.544892 8.268953 8.870014 39 H 8.618348 7.278122 6.937962 7.076293 7.229385 40 H 6.860542 5.149727 4.633866 4.619339 4.804976 41 H 4.035666 3.830589 2.733481 3.865118 3.816590 42 H 5.526379 6.123576 5.431235 6.168403 6.054528 43 H 4.998969 5.062655 4.689746 5.088636 5.344812 44 H 2.720002 1.089653 2.184920 2.812915 4.224996 45 H 3.297553 1.089277 2.176729 2.737805 4.183528 46 H 6.080251 4.222732 2.784164 2.169376 1.091283 47 H 6.848256 4.710688 3.511989 2.171191 1.091842 48 H 5.884081 4.244449 2.834368 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737587 6.605414 5.699635 0.000000 20 C 3.598329 2.533136 1.473561 4.226148 0.000000 21 C 4.717552 3.027118 2.500924 3.716497 1.399122 22 C 5.973050 4.402185 3.771721 2.451984 2.418995 23 C 6.320141 5.196308 4.265684 1.433958 2.792190 24 C 5.542440 4.933606 3.763202 2.452100 2.418957 25 C 4.161080 3.753898 2.487165 3.717338 1.398343 26 C 3.869692 6.254445 5.761815 10.288133 6.767202 27 C 4.877261 7.243178 6.561544 10.529929 7.377574 28 C 6.126795 8.530551 7.910210 11.865527 8.754886 29 C 6.576018 8.989354 8.553843 12.909695 9.549059 30 C 5.870179 8.219179 7.962878 12.722575 9.092994 31 C 4.531501 6.861746 6.611892 11.479005 7.764485 32 H 6.786248 7.985541 7.083684 8.881425 7.164866 33 H 5.739799 7.647140 7.230560 11.274373 8.085655 34 H 2.440169 4.189453 3.174848 7.094358 3.780341 35 H 2.120360 4.267168 4.332007 9.797894 5.703127 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820197 2.742018 2.723897 4.581598 2.158321 38 H 6.858760 5.066109 4.644114 2.672999 3.401445 39 H 6.184533 5.870669 4.631905 2.673275 3.401507 40 H 3.784654 4.022176 2.686877 4.590109 2.148096 41 H 4.899691 7.145398 6.290327 9.774579 6.920013 42 H 7.639167 10.054618 9.629363 13.927638 10.618850 43 H 6.510983 8.775598 8.659549 13.611209 9.864632 44 H 3.387405 5.160542 5.010276 9.858550 6.122745 45 H 2.569730 3.956305 3.547276 8.105606 4.479142 46 H 2.769323 4.791357 4.198155 8.597471 5.102196 47 H 2.685115 4.464707 4.392250 9.448201 5.588270 48 H 3.436938 5.698728 5.407204 10.257822 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784331 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070646 9.025595 7.924992 6.718391 27 C 8.702125 9.608994 9.365635 8.151581 7.069293 28 C 10.082226 10.990398 10.724523 9.489509 8.430287 29 C 10.838917 11.846041 11.706397 10.526759 9.387008 30 C 10.316529 11.422566 11.444977 10.360284 9.132841 31 C 8.963032 10.091850 10.173755 9.140329 7.882235 32 H 7.933171 8.371721 8.094729 7.336661 6.840896 33 H 9.088251 10.046463 10.107230 9.217150 8.168626 34 H 5.104778 5.995521 5.839045 4.726575 3.538822 35 H 6.797023 8.065424 8.393810 7.543031 6.170841 36 H 2.929244 4.246305 5.260325 5.271298 4.275241 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388173 2.140564 1.082823 41 H 8.263478 9.056102 8.681134 7.414166 6.432776 42 H 11.915625 12.912008 12.743975 11.543906 10.425611 43 H 11.040872 12.198990 12.304967 11.266944 10.007011 44 H 7.076608 8.228797 8.539735 7.771791 6.543332 45 H 5.409853 6.502965 6.797777 6.086105 4.904850 46 H 6.455303 7.445048 7.325410 6.172411 4.940724 47 H 6.782697 7.941636 8.097474 7.135940 5.821851 48 H 7.837359 8.942462 8.945002 7.838099 6.554943 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389457 1.382167 32 H 5.625812 5.612845 6.429498 7.189255 7.200332 33 H 3.166080 3.689875 4.094537 4.083631 3.606123 34 H 3.200412 3.617340 4.999670 5.880584 5.636091 35 H 2.762725 4.037451 4.989198 5.046321 4.094280 36 H 7.309002 8.318839 9.600989 10.029790 9.215801 37 H 8.331438 9.142364 10.508239 11.151020 10.504473 38 H 10.045932 10.630036 12.013192 12.838805 12.368844 39 H 8.148926 8.191550 9.476931 10.606745 10.581656 40 H 5.904822 6.139072 7.478002 8.484407 8.322681 41 H 2.145778 1.081263 2.143848 3.400155 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867049 3.375410 2.163417 1.083321 44 H 2.740082 3.988216 4.920625 4.975769 4.040422 45 H 3.461014 4.488536 5.708028 6.129240 5.423521 46 H 3.319635 3.649044 4.727759 5.433463 5.217269 47 H 4.007832 4.724251 5.633805 5.956954 5.404918 48 H 2.671939 3.194763 3.927316 4.236434 3.850206 31 32 33 34 35 31 C 0.000000 32 H 6.466162 0.000000 33 H 3.108873 4.161423 0.000000 34 H 4.434558 5.024648 4.982109 0.000000 35 H 2.827978 7.126640 4.779793 3.483583 0.000000 36 H 7.861031 8.796550 8.574234 5.230118 5.211524 37 H 9.129056 8.394320 9.261551 5.632557 6.806425 38 H 11.022697 9.124452 10.880906 7.017725 8.931492 39 H 9.437522 7.383110 9.493961 5.012675 8.081809 40 H 7.130654 6.480229 7.591202 2.756574 5.632994 41 H 3.363420 5.278897 4.253312 3.182838 4.521331 42 H 3.383811 7.967521 4.847974 6.933370 6.052487 43 H 2.132504 7.986073 4.103011 6.554082 4.562785 44 H 2.800202 5.158836 2.677546 3.644827 2.561056 45 H 4.099029 4.602625 3.783841 2.559389 3.028843 46 H 4.242159 7.415420 6.259547 2.653538 3.060121 47 H 4.428730 8.596354 6.840302 3.881597 2.514092 48 H 3.069366 7.887885 5.750532 3.754547 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282702 4.951728 4.298251 0.000000 40 H 4.744387 4.292328 4.950965 2.470188 0.000000 41 H 8.221347 8.814988 10.099508 7.351508 5.456589 42 H 11.091054 12.233273 13.909963 11.582879 9.502750 43 H 9.723368 11.145007 13.113398 11.541142 9.239224 44 H 6.056203 7.087182 9.032609 8.286679 6.107741 45 H 4.864774 5.513130 7.318781 6.655959 4.598728 46 H 5.798897 6.885453 8.468999 6.399704 4.061995 47 H 5.351658 6.963054 8.869724 7.555655 5.164641 48 H 6.691885 8.110861 9.929667 8.105759 5.719978 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478998 5.974883 4.514104 0.000000 45 H 4.571368 7.187004 6.069616 1.770111 0.000000 46 H 3.490855 6.387162 6.050618 4.763281 4.411688 47 H 4.893545 6.870042 5.983091 4.908904 4.829181 48 H 3.557992 5.131479 4.544757 4.417715 4.745067 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724521 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494519192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000044 -0.000025 0.000024 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3406 3304. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 0.000000037 0.000000668 0.000000179 2 9 -0.000000115 0.000001244 0.000000602 3 9 -0.000000736 0.000000498 0.000000147 4 8 -0.000000431 0.000000392 -0.000000376 5 7 0.000000345 -0.000001287 0.000000561 6 7 0.000000516 -0.000000110 0.000000257 7 7 0.000001115 -0.000000648 0.000000707 8 7 0.000000094 -0.000000439 -0.000000401 9 7 -0.000000370 -0.000002233 -0.000001038 10 6 0.000001276 -0.000000592 0.000000015 11 6 0.000001118 0.000000304 0.000000352 12 6 0.000000728 0.000000967 0.000000474 13 6 0.000000323 -0.000000132 0.000000654 14 6 -0.000000366 0.000000421 -0.000000050 15 6 -0.000000733 0.000000492 -0.000000284 16 6 -0.000000690 0.000001418 0.000000308 17 6 0.000000119 0.000000384 0.000000135 18 6 -0.000000278 0.000000029 0.000000021 19 6 -0.000000550 -0.000001630 -0.000001169 20 6 -0.000000295 -0.000000550 -0.000000537 21 6 0.000000026 -0.000000667 -0.000000045 22 6 -0.000000465 -0.000000979 -0.000000439 23 6 -0.000000220 -0.000001431 -0.000000706 24 6 -0.000000518 -0.000001160 -0.000001011 25 6 -0.000000327 -0.000000901 -0.000000554 26 6 0.000000409 0.000000479 0.000000173 27 6 -0.000000577 0.000000425 0.000000373 28 6 0.000000348 0.000000522 -0.000000435 29 6 -0.000000184 0.000000913 0.000000618 30 6 -0.000000053 0.000001199 0.000000552 31 6 0.000000667 0.000000900 0.000000139 32 1 0.000000950 -0.000001249 0.000000188 33 1 0.000000908 0.000000156 0.000000597 34 1 -0.000000062 -0.000000132 -0.000000149 35 1 -0.000000005 0.000000705 0.000000541 36 1 -0.000000087 0.000000173 0.000000025 37 1 0.000000066 -0.000000468 -0.000000133 38 1 -0.000000057 -0.000001217 -0.000000565 39 1 -0.000000613 -0.000001396 -0.000000978 40 1 -0.000000498 -0.000000630 -0.000000599 41 1 -0.000000261 0.000000035 -0.000000011 42 1 -0.000000007 0.000001094 0.000000356 43 1 0.000000254 0.000001444 0.000000740 44 1 0.000000776 0.000000290 0.000000847 45 1 0.000000517 0.000000015 0.000000221 46 1 -0.000000768 0.000000608 -0.000000268 47 1 -0.000000675 0.000001105 -0.000000079 48 1 -0.000000651 0.000000968 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002233 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000728 RMS 0.000000159 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 19 79 DE= 1.22D-10 DEPred=-5.09D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00285 0.00338 0.00469 0.00548 Eigenvalues --- 0.00857 0.01043 0.01303 0.01538 0.01661 Eigenvalues --- 0.01853 0.01984 0.02121 0.02126 0.02139 Eigenvalues --- 0.02179 0.02189 0.02218 0.02232 0.02237 Eigenvalues --- 0.02241 0.02243 0.02265 0.02274 0.02289 Eigenvalues --- 0.02298 0.02308 0.02315 0.02356 0.02483 Eigenvalues --- 0.02523 0.02909 0.02987 0.03487 0.04388 Eigenvalues --- 0.04824 0.04985 0.05163 0.05470 0.05540 Eigenvalues --- 0.05617 0.05998 0.06751 0.07120 0.07312 Eigenvalues --- 0.07683 0.08535 0.08607 0.09575 0.12751 Eigenvalues --- 0.15115 0.15461 0.15833 0.15976 0.15990 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16024 0.16087 0.16289 0.17372 0.17630 Eigenvalues --- 0.18948 0.19606 0.21275 0.22014 0.22079 Eigenvalues --- 0.22664 0.23075 0.23289 0.23497 0.23707 Eigenvalues --- 0.24125 0.24594 0.24916 0.25002 0.25055 Eigenvalues --- 0.25324 0.25486 0.25811 0.26767 0.27352 Eigenvalues --- 0.28632 0.29516 0.29789 0.30493 0.31490 Eigenvalues --- 0.33114 0.33682 0.34196 0.34556 0.34669 Eigenvalues --- 0.34709 0.35003 0.35037 0.35322 0.35494 Eigenvalues --- 0.35543 0.35571 0.35602 0.35630 0.35730 Eigenvalues --- 0.35988 0.35993 0.36117 0.36383 0.37469 Eigenvalues --- 0.39178 0.40544 0.41197 0.42756 0.42804 Eigenvalues --- 0.43499 0.45018 0.46020 0.46115 0.46871 Eigenvalues --- 0.47158 0.47429 0.47557 0.48100 0.48275 Eigenvalues --- 0.48625 0.49410 0.50384 0.51752 0.52632 Eigenvalues --- 0.52805 0.53658 0.54310 0.55985 0.60093 Eigenvalues --- 0.66337 0.67401 1.30826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.96505713D-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: 0.53903 0.46097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 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0.00000 0.00000 -0.00027 D98 -3.13388 0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13789 -0.00000 -0.00000 0.00000 0.00000 3.13789 D100 0.00429 0.00000 -0.00000 0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 -0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 -0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.777053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.926420 6.673790 2 9 0 -1.988845 10.819407 2.821675 3 9 0 2.368145 9.375472 -0.054395 4 8 0 1.084417 8.418265 4.470432 5 7 0 1.125789 11.197754 5.089102 6 7 0 2.143762 10.918677 5.934750 7 7 0 2.701436 12.623948 4.566403 8 7 0 -0.492434 7.381505 6.490011 9 7 0 3.769466 4.254675 11.989885 10 6 0 3.060377 11.797178 5.582675 11 6 0 1.479446 12.213726 4.284226 12 6 0 -0.101768 10.427961 5.116088 13 6 0 -0.055047 9.191344 4.179925 14 6 0 -1.351271 8.339416 4.374023 15 6 0 -1.369243 7.118144 3.444040 16 6 0 -1.478482 7.879643 5.803463 17 6 0 -2.193908 7.228555 8.034220 18 6 0 -0.874600 7.012625 7.765503 19 6 0 2.985452 4.722424 11.278451 20 6 0 0.120964 6.429658 8.682227 21 6 0 -0.114493 6.371193 10.060155 22 6 0 0.818221 5.809889 10.914100 23 6 0 2.013889 5.301715 10.397134 24 6 0 2.264387 5.361705 9.023639 25 6 0 1.322413 5.922185 8.177891 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179237 9.294617 1.966533 28 6 0 1.283829 9.733942 0.658678 29 6 0 0.321192 10.524502 0.058039 30 6 0 -0.790604 10.885545 0.808428 31 6 0 -0.892527 10.445723 2.114779 32 1 0 4.019177 11.848609 6.079425 33 1 0 0.823853 12.619199 3.527260 34 1 0 0.912126 7.972862 5.323127 35 1 0 -2.207681 8.975059 4.140859 36 1 0 -2.744181 7.002730 8.934821 37 1 0 -1.027578 6.781932 10.475299 38 1 0 0.628882 5.770681 11.980348 39 1 0 3.191631 4.967497 8.624430 40 1 0 1.511138 5.963308 7.112434 41 1 0 1.954119 8.677037 2.399295 42 1 0 0.441630 10.846931 -0.968925 43 1 0 -1.578956 11.502574 0.394472 44 1 0 -0.929806 11.080973 4.841728 45 1 0 -0.239740 10.104710 6.147105 46 1 0 -0.487264 6.499175 3.616925 47 1 0 -2.260358 6.514503 3.627479 48 1 0 -1.377492 7.428149 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918013 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647689 4.234244 4.799819 0.000000 5 N 5.482248 3.871088 5.596402 2.847810 0.000000 6 N 5.977758 5.174894 6.188835 3.085207 1.352505 7 N 7.665857 5.319698 5.658220 4.506854 2.188586 8 N 2.551354 5.245484 7.415393 2.764060 4.375494 9 N 9.341984 12.661355 13.162482 9.004840 10.139831 10 C 7.255130 5.837277 6.174172 4.069221 2.084599 11 C 6.630311 4.014004 5.260143 3.820504 1.343540 12 C 4.117963 2.996434 5.825984 2.421319 1.449209 13 C 4.045223 2.869670 4.882134 1.407275 2.499332 14 C 2.847135 2.994435 5.875232 2.438870 3.849320 15 C 3.697718 3.804023 5.594877 2.960446 5.057136 16 C 1.734535 4.218263 7.165790 2.938628 4.278131 17 C 1.718370 6.333000 9.531384 4.986322 5.953877 18 C 2.540023 6.338341 8.789155 4.083021 5.355369 19 C 8.187360 11.551359 12.266431 7.976359 9.148568 20 C 3.984786 7.620188 9.489795 4.756261 6.054334 21 C 4.699642 8.700310 10.839433 6.072305 7.038846 22 C 6.072251 9.922813 11.637161 6.956676 7.940673 23 C 6.758155 10.190897 11.222987 6.760369 7.982931 24 C 6.291549 9.291978 9.926318 5.609509 7.129969 25 C 4.977347 7.977234 8.988286 4.475747 6.116445 26 C 5.273673 2.369966 3.620786 2.360646 3.012763 27 C 6.427594 3.618425 2.346101 2.654524 3.657215 28 C 7.590325 4.070281 1.346371 4.037356 4.668659 29 C 7.836054 3.613990 2.350091 4.948531 5.139284 30 C 6.924173 2.343784 3.605895 4.797233 4.700447 31 C 5.610813 1.356928 4.059894 3.683476 3.672294 32 H 8.043580 6.911477 6.816602 4.792592 3.126666 33 H 6.810135 3.412972 5.072953 4.313388 2.133313 34 H 4.118321 4.772391 5.745002 0.977321 3.240424 35 H 2.847628 2.278103 6.220825 3.355077 4.117227 36 H 2.453609 7.246248 10.609985 6.049187 6.882183 37 H 4.423346 8.706503 11.363619 6.572407 7.290239 38 H 6.768850 10.780696 12.682846 7.975967 8.785745 39 H 7.115211 9.734174 9.768847 5.796883 7.455357 40 H 4.919327 7.364930 7.983781 3.631677 5.625103 41 H 6.569767 4.507230 2.584536 2.261184 3.778254 42 H 8.867652 4.502956 2.590950 5.991511 6.106623 43 H 7.360462 2.554612 4.506179 5.763676 5.426611 44 H 4.183695 2.295777 6.144691 3.359310 2.073717 45 H 3.538523 3.824741 6.766938 2.721897 2.044207 46 H 4.193553 4.642367 5.468549 2.623273 5.181302 47 H 3.433470 4.388078 6.569961 3.939847 5.961138 48 H 4.592860 3.471894 4.882126 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433062 0.000000 9 N 9.149672 11.238038 7.628202 0.000000 10 C 1.317537 1.358380 5.739677 9.921920 0.000000 11 C 2.200613 1.319532 5.666053 11.312288 2.087780 12 C 2.439962 3.603119 3.364695 10.017235 3.477301 13 C 3.301189 4.419314 2.967039 9.999653 4.296970 14 C 4.615594 5.900734 2.476408 10.045318 5.734073 15 C 5.743595 6.938588 3.180580 10.374837 6.788862 16 C 4.730075 6.442862 1.300684 8.885558 5.999756 17 C 6.069609 8.068483 2.302822 7.749392 7.381728 18 C 5.264922 7.383036 1.381667 6.857042 6.568160 19 C 8.225396 10.371420 6.488110 1.157412 9.082931 20 C 5.638408 7.871981 2.467404 5.383560 6.859858 21 C 6.542040 8.786792 3.729544 4.825831 7.718091 22 C 7.256080 9.501113 4.874460 3.505118 8.324601 23 C 7.174956 9.385374 5.086531 2.591370 8.152618 24 C 6.358910 8.532183 4.254284 3.505622 7.340923 25 C 5.538161 7.736807 2.876148 4.827002 6.653661 26 C 4.022523 4.375434 4.426657 11.337054 4.657470 27 C 4.394840 4.490085 5.188096 11.514247 4.783093 28 C 5.475401 5.062811 6.534027 12.829536 5.626616 29 C 6.165457 5.513490 7.204906 13.912953 6.296383 30 C 5.906841 5.416527 6.681884 13.776343 6.201174 31 C 4.902541 4.865356 5.356506 12.553126 5.429381 32 H 2.098305 2.151006 6.362250 9.626199 1.081066 33 H 3.229542 2.145963 6.159865 12.257973 3.146822 34 H 3.250974 5.040522 1.919404 8.150764 4.394057 35 H 5.092224 6.131468 3.316625 10.936888 6.147814 36 H 6.944570 8.963030 3.345285 7.701481 8.241147 37 H 6.912788 9.107675 4.065512 5.629621 8.111833 38 H 8.083686 10.306762 5.830601 3.487353 9.119269 39 H 6.614299 8.679235 4.894438 3.488308 7.477570 40 H 5.132527 7.229330 2.532389 5.639946 6.226905 41 H 4.190507 4.564313 4.939431 10.715977 4.592711 42 H 7.110775 6.237337 8.277522 14.915196 7.119288 43 H 6.700316 6.081467 7.437696 14.683025 6.966179 44 H 3.266168 3.955059 4.073597 10.944297 4.121105 45 H 2.527591 4.182785 2.756317 9.188836 3.751506 46 H 5.641508 6.970091 3.005521 9.657328 6.672239 47 H 6.642026 7.926304 3.474383 10.554403 7.748527 48 H 6.090400 6.952466 4.187080 11.338874 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391216 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897957 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976869 2.526381 1.506942 2.481671 17 C 7.239332 4.809235 4.825231 3.916771 4.664977 18 C 6.686724 4.391035 4.274909 3.672837 4.350959 19 C 10.358902 8.947559 8.922161 8.919694 9.277976 20 C 7.392114 5.362219 5.284753 4.937133 5.489384 21 C 8.368823 6.395414 6.521801 6.142932 6.775345 22 C 9.241297 7.469264 7.585904 7.340150 7.892929 23 C 9.242790 7.657927 7.619934 7.538554 7.942953 24 C 8.368296 6.821628 6.596020 6.599900 6.886238 25 C 7.400593 5.630715 5.344954 5.240325 5.575363 26 C 3.313271 2.515617 1.525463 2.537334 2.997961 27 C 3.739388 3.584012 2.536381 3.621034 3.662624 28 C 4.396839 4.719115 3.806072 4.763638 4.651821 29 C 4.696348 5.076620 4.348426 5.118540 5.091743 30 C 4.358711 4.386321 3.844262 4.417079 4.634067 31 C 3.668595 3.103783 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221921 6.638113 7.639216 33 H 1.080373 2.860538 3.598421 4.874907 5.922686 34 H 4.402965 2.664274 1.930553 2.481557 3.076712 35 H 4.909626 2.738040 2.163824 1.091717 2.153292 36 H 8.162202 5.770379 5.884769 4.952556 5.661488 37 H 8.609236 6.547656 6.810493 6.305244 7.047579 38 H 10.073063 8.327195 8.544899 8.268953 8.869989 39 H 8.618399 7.278160 6.937970 7.076282 7.229336 40 H 6.860575 5.149756 4.633871 4.619326 4.804931 41 H 4.035647 3.830583 2.733478 3.865118 3.816592 42 H 5.526371 6.123577 5.431235 6.168405 6.054534 43 H 4.998974 5.062660 4.689748 5.088637 5.344817 44 H 2.720006 1.089653 2.184922 2.812919 4.225002 45 H 3.297555 1.089277 2.176728 2.737807 4.183529 46 H 6.080242 4.222731 2.784161 2.169376 1.091283 47 H 6.848255 4.710692 3.511989 2.171191 1.091842 48 H 5.884082 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452100 2.418957 25 C 4.161077 3.753899 2.487164 3.717338 1.398343 26 C 3.869691 6.254441 5.761815 10.288135 6.767203 27 C 4.877259 7.243173 6.561539 10.529919 7.377567 28 C 6.126794 8.530548 7.910205 11.865514 8.754879 29 C 6.576018 8.989353 8.553841 12.909688 9.549056 30 C 5.870179 8.219179 7.962880 12.722580 9.092997 31 C 4.531501 6.861745 6.611896 11.479014 7.764491 32 H 6.786243 7.985521 7.083689 8.881496 7.164892 33 H 5.739795 7.647132 7.230569 11.274420 8.085677 34 H 2.440168 4.189447 3.174846 7.094358 3.780340 35 H 2.120359 4.267169 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820200 2.742018 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644114 2.673000 3.401445 39 H 6.184529 5.870670 4.631904 2.673275 3.401508 40 H 3.784649 4.022176 2.686877 4.590108 2.148096 41 H 4.899688 7.145390 6.290318 9.774560 6.920000 42 H 7.639167 10.054617 9.629361 13.927629 10.618845 43 H 6.510984 8.775600 8.659553 13.611218 9.864638 44 H 3.387402 5.160532 5.010286 9.858590 6.122768 45 H 2.569727 3.956292 3.547288 8.105651 4.479170 46 H 2.769324 4.791360 4.198138 8.597418 5.102163 47 H 2.685115 4.464712 4.392231 9.448146 5.588235 48 H 3.436938 5.698731 5.407192 10.257781 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031687 9.070649 9.025598 7.924993 6.718391 27 C 8.702118 9.608986 9.365626 8.151571 7.069284 28 C 10.082220 10.990390 10.724511 9.489496 8.430276 29 C 10.838917 11.846040 11.706391 10.526750 9.387000 30 C 10.316537 11.422574 11.444982 10.360283 9.132840 31 C 8.963042 10.091861 10.173764 9.140334 7.882238 32 H 7.933191 8.371758 8.094788 7.336730 6.840949 33 H 9.088277 10.046499 10.107271 9.217188 8.168655 34 H 5.104774 5.995519 5.839045 4.726578 3.538826 35 H 6.797030 8.065431 8.393812 7.543028 6.170837 36 H 2.929245 4.246307 5.260327 5.271301 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263464 9.056086 8.681117 7.414150 6.432762 42 H 11.915624 12.912006 12.743968 11.543894 10.425601 43 H 11.040885 12.199003 12.304975 11.266946 10.007012 44 H 7.076633 8.228828 8.539771 7.771826 6.543360 45 H 5.409879 6.503000 6.797819 6.086148 4.904888 46 H 6.455273 7.445010 7.325361 6.172357 4.940675 47 H 6.782669 7.941598 8.097424 7.135882 5.821799 48 H 7.837340 8.942436 8.944966 7.838057 6.554906 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625815 5.612843 6.429498 7.189258 7.200339 33 H 3.166067 3.689853 4.094515 4.083616 3.606117 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094283 36 H 7.308997 8.318834 9.600986 10.029788 9.215800 37 H 8.331442 9.142359 10.508236 11.151023 10.504484 38 H 10.045936 10.630029 12.013185 12.838806 12.368854 39 H 8.148925 8.191538 9.476915 10.606733 10.581652 40 H 5.904819 6.139062 7.477989 8.484395 8.322675 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988217 4.920628 4.975774 4.040430 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319635 3.649043 4.727760 5.433464 5.217270 47 H 4.007836 4.724256 5.633812 5.956962 5.404926 48 H 2.671946 3.194771 3.927325 4.236442 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466169 0.000000 33 H 3.108868 4.161423 0.000000 34 H 4.434559 5.024655 4.982106 0.000000 35 H 2.827981 7.126646 4.779797 3.483583 0.000000 36 H 7.861030 8.796524 8.574224 5.230112 5.211525 37 H 9.129068 8.394323 9.261573 5.632552 6.806437 38 H 11.022711 9.124483 10.880943 7.017722 8.931501 39 H 9.437524 7.383196 9.494001 5.012680 8.081803 40 H 7.130653 6.480288 7.591227 2.756582 5.632985 41 H 3.363420 5.278891 4.253287 3.182829 4.521331 42 H 3.383811 7.967524 4.847959 6.933366 6.052490 43 H 2.132504 7.986082 4.103012 6.554082 4.562788 44 H 2.800211 5.158836 2.677552 3.644833 2.561065 45 H 4.099033 4.602622 3.783844 2.559396 3.028849 46 H 4.242160 7.415414 6.259534 2.653521 3.060121 47 H 4.428737 8.596353 6.840301 3.881583 2.514094 48 H 3.069373 7.887890 5.750529 3.754539 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317013 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282705 4.951729 4.298252 0.000000 40 H 4.744389 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814974 10.099491 7.351492 5.456577 42 H 11.091053 12.233276 13.909962 11.582863 9.502736 43 H 9.723369 11.145023 13.113415 11.541141 9.239219 44 H 6.056190 7.087202 9.032641 8.286716 6.107766 45 H 4.864758 5.513148 7.318814 6.656005 4.598765 46 H 5.798902 6.885433 8.468963 6.399642 4.061940 47 H 5.351666 6.963038 8.869690 7.555590 5.164583 48 H 6.691889 8.110852 9.929644 8.105710 5.719935 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974889 4.514114 0.000000 45 H 4.571361 7.187005 6.069622 1.770110 0.000000 46 H 3.490853 6.387163 6.050619 4.763282 4.411685 47 H 4.893547 6.870051 5.983100 4.908911 4.829182 48 H 3.557998 5.131487 4.544763 4.417725 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491073400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000044 0.000014 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3630 724. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000111 0.000000678 0.000000224 2 9 0.000000442 0.000001079 0.000000657 3 9 -0.000000402 0.000000406 -0.000000077 4 8 -0.000000144 -0.000000038 -0.000000033 5 7 0.000000753 -0.000000150 0.000000380 6 7 0.000000744 -0.000000620 0.000000188 7 7 0.000000995 -0.000000568 0.000000471 8 7 -0.000000131 0.000000088 -0.000000110 9 7 -0.000000485 -0.000002094 -0.000001164 10 6 0.000000920 -0.000000765 0.000000293 11 6 0.000001012 -0.000000046 0.000000522 12 6 0.000000463 0.000000135 0.000000409 13 6 0.000000067 0.000000360 0.000000125 14 6 -0.000000152 0.000000673 0.000000255 15 6 -0.000000613 0.000000887 -0.000000027 16 6 -0.000000401 0.000000484 0.000000008 17 6 -0.000000168 0.000000274 0.000000074 18 6 -0.000000171 -0.000000091 -0.000000154 19 6 -0.000000430 -0.000001803 -0.000000944 20 6 -0.000000215 -0.000000515 -0.000000249 21 6 -0.000000101 -0.000000688 -0.000000328 22 6 -0.000000112 -0.000001100 -0.000000563 23 6 -0.000000354 -0.000001332 -0.000000812 24 6 -0.000000505 -0.000001183 -0.000000725 25 6 -0.000000368 -0.000000798 -0.000000581 26 6 -0.000000028 0.000000563 0.000000177 27 6 -0.000000160 0.000000360 0.000000021 28 6 -0.000000138 0.000000533 0.000000126 29 6 -0.000000060 0.000000980 0.000000319 30 6 0.000000151 0.000001136 0.000000592 31 6 0.000000053 0.000000979 0.000000544 32 1 0.000001007 -0.000001145 0.000000162 33 1 0.000000934 0.000000197 0.000000647 34 1 -0.000000177 -0.000000139 -0.000000177 35 1 -0.000000023 0.000000960 0.000000330 36 1 -0.000000015 0.000000251 0.000000077 37 1 0.000000079 -0.000000496 -0.000000159 38 1 -0.000000035 -0.000001232 -0.000000503 39 1 -0.000000657 -0.000001367 -0.000000946 40 1 -0.000000552 -0.000000628 -0.000000601 41 1 -0.000000317 0.000000087 -0.000000166 42 1 -0.000000065 0.000001109 0.000000392 43 1 0.000000278 0.000001445 0.000000742 44 1 0.000000630 0.000000485 0.000000579 45 1 0.000000538 0.000000026 0.000000358 46 1 -0.000000776 0.000000542 -0.000000272 47 1 -0.000000775 0.000001052 -0.000000066 48 1 -0.000000649 0.000001028 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 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 19 80 DE= -1.47D-10 DEPred=-4.78D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00255 0.00295 0.00459 0.00628 Eigenvalues --- 0.00852 0.01024 0.01331 0.01558 0.01655 Eigenvalues --- 0.01854 0.01978 0.02088 0.02126 0.02142 Eigenvalues --- 0.02178 0.02189 0.02217 0.02231 0.02238 Eigenvalues --- 0.02239 0.02245 0.02264 0.02270 0.02285 Eigenvalues --- 0.02296 0.02305 0.02319 0.02363 0.02491 Eigenvalues --- 0.02528 0.02894 0.02911 0.03483 0.04407 Eigenvalues --- 0.04838 0.04949 0.05153 0.05476 0.05545 Eigenvalues --- 0.05619 0.05991 0.06739 0.07113 0.07427 Eigenvalues --- 0.07710 0.08547 0.08608 0.09597 0.12799 Eigenvalues --- 0.15136 0.15491 0.15832 0.15978 0.15988 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16024 0.16089 0.16295 0.17318 0.17632 Eigenvalues --- 0.18909 0.19569 0.21498 0.22006 0.22097 Eigenvalues --- 0.22788 0.23103 0.23266 0.23491 0.23720 Eigenvalues --- 0.24135 0.24599 0.24926 0.25002 0.25057 Eigenvalues --- 0.25328 0.25713 0.25812 0.26652 0.27629 Eigenvalues --- 0.28611 0.29529 0.29883 0.30535 0.31535 Eigenvalues --- 0.33138 0.33734 0.34225 0.34565 0.34686 Eigenvalues --- 0.34712 0.34968 0.35017 0.35373 0.35497 Eigenvalues --- 0.35537 0.35572 0.35605 0.35626 0.35734 Eigenvalues --- 0.35986 0.35996 0.36121 0.36385 0.37629 Eigenvalues --- 0.39068 0.40497 0.41167 0.42757 0.42802 Eigenvalues --- 0.43516 0.45069 0.46027 0.46128 0.46903 Eigenvalues --- 0.47123 0.47455 0.47533 0.48109 0.48312 Eigenvalues --- 0.48633 0.49530 0.50245 0.51758 0.52555 Eigenvalues --- 0.52814 0.53730 0.54417 0.56078 0.60086 Eigenvalues --- 0.66616 0.67423 1.30832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.78598969D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.94210 0.05790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 -0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 -0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 -0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 -0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 -0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 -0.00000 0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85725 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 -0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 -0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 -0.00000 -0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 -0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 -0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 -0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 0.00000 -0.00000 0.00000 0.00000 2.14208 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 0.00000 -0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 -0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.028416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978137 7.926409 6.673784 2 9 0 -1.988844 10.819411 2.821680 3 9 0 2.368141 9.375473 -0.054398 4 8 0 1.084415 8.418262 4.470430 5 7 0 1.125791 11.197748 5.089106 6 7 0 2.143759 10.918671 5.934758 7 7 0 2.701441 12.623940 4.566412 8 7 0 -0.492435 7.381504 6.490008 9 7 0 3.769471 4.254693 11.989888 10 6 0 3.060377 11.797170 5.582686 11 6 0 1.479452 12.213719 4.284230 12 6 0 -0.101769 10.427957 5.116089 13 6 0 -0.055048 9.191342 4.179924 14 6 0 -1.351272 8.339414 4.374020 15 6 0 -1.369245 7.118144 3.444035 16 6 0 -1.478484 7.879638 5.803459 17 6 0 -2.193910 7.228546 8.034215 18 6 0 -0.874601 7.012621 7.765499 19 6 0 2.985456 4.722437 11.278453 20 6 0 0.120964 6.429658 8.682225 21 6 0 -0.114489 6.371204 10.060154 22 6 0 0.818226 5.809905 10.914100 23 6 0 2.013892 5.301724 10.397134 24 6 0 2.264386 5.361703 9.023638 25 6 0 1.322411 5.922179 8.177889 26 6 0 0.070072 9.649267 2.730205 27 6 0 1.179234 9.294617 1.966531 28 6 0 1.283826 9.733944 0.658677 29 6 0 0.321190 10.524508 0.058041 30 6 0 -0.790604 10.885551 0.808432 31 6 0 -0.892527 10.445727 2.114782 32 1 0 4.019175 11.848600 6.079440 33 1 0 0.823863 12.619192 3.527261 34 1 0 0.912124 7.972858 5.323125 35 1 0 -2.207682 8.975058 4.140856 36 1 0 -2.744183 7.002719 8.934816 37 1 0 -1.027572 6.781949 10.475297 38 1 0 0.628890 5.770704 11.980349 39 1 0 3.191628 4.967490 8.624430 40 1 0 1.511132 5.963294 7.112431 41 1 0 1.954115 8.677033 2.399291 42 1 0 0.441628 10.846939 -0.968923 43 1 0 -1.578955 11.502583 0.394478 44 1 0 -0.929805 11.080971 4.841729 45 1 0 -0.239741 10.104705 6.147105 46 1 0 -0.487266 6.499174 3.616919 47 1 0 -2.260360 6.514504 3.627472 48 1 0 -1.377492 7.428151 2.397802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918015 0.000000 3 F 8.714982 5.416650 0.000000 4 O 4.647690 4.234243 4.799820 0.000000 5 N 5.482252 3.871086 5.596405 2.847809 0.000000 6 N 5.977759 5.174893 6.188844 3.085208 1.352505 7 N 7.665861 5.319698 5.658225 4.506852 2.188586 8 N 2.551354 5.245481 7.415393 2.764059 4.375489 9 N 9.341984 12.661349 13.162482 9.004836 10.139815 10 C 7.255132 5.837277 6.174183 4.069221 2.084599 11 C 6.630316 4.014004 5.260143 3.820500 1.343540 12 C 4.117967 2.996432 5.825986 2.421319 1.449209 13 C 4.045224 2.869669 4.882134 1.407275 2.499332 14 C 2.847135 2.994435 5.875231 2.438870 3.849320 15 C 3.697716 3.804025 5.594874 2.960446 5.057136 16 C 1.734535 4.218263 7.165789 2.938628 4.278130 17 C 1.718370 6.333000 9.531383 4.986322 5.953876 18 C 2.540022 6.338339 8.789154 4.083020 5.355365 19 C 8.187359 11.551353 12.266431 7.976356 9.148553 20 C 3.984786 7.620184 9.489795 4.756259 6.054326 21 C 4.699642 8.700302 10.839430 6.072300 7.038830 22 C 6.072252 9.922805 11.637159 6.956671 7.940655 23 C 6.758155 10.190891 11.222987 6.760366 7.982918 24 C 6.291548 9.291977 9.926322 5.609509 7.129963 25 C 4.977346 7.977234 8.988289 4.475748 6.116442 26 C 5.273674 2.369966 3.620786 2.360646 3.012764 27 C 6.427594 3.618425 2.346101 2.654525 3.657218 28 C 7.590325 4.070281 1.346371 4.037357 4.668662 29 C 7.836054 3.613990 2.350091 4.948532 5.139285 30 C 6.924174 2.343784 3.605895 4.797233 4.700448 31 C 5.610814 1.356928 4.059894 3.683476 3.672295 32 H 8.043581 6.911478 6.816615 4.792593 3.126666 33 H 6.810141 3.412972 5.072947 4.313383 2.133313 34 H 4.118321 4.772390 5.745003 0.977321 3.240421 35 H 2.847629 2.278103 6.220823 3.355077 4.117228 36 H 2.453610 7.246248 10.609985 6.049187 6.882183 37 H 4.423346 8.706492 11.363614 6.572400 7.290220 38 H 6.768850 10.780686 12.682842 7.975960 8.785723 39 H 7.115210 9.734175 9.768853 5.796886 7.455355 40 H 4.919326 7.364934 7.983788 3.631683 5.625108 41 H 6.569767 4.507229 2.584536 2.261185 3.778257 42 H 8.867652 4.502956 2.590950 5.991511 6.106624 43 H 7.360463 2.554612 4.506179 5.763676 5.426611 44 H 4.183700 2.295774 6.144691 3.359310 2.073717 45 H 3.538527 3.824738 6.766940 2.721897 2.044207 46 H 4.193550 4.642369 5.468547 2.623273 5.181301 47 H 3.433468 4.388080 6.569957 3.939847 5.961138 48 H 4.592859 3.471896 4.882121 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446276 6.433056 0.000000 9 N 9.149652 11.238015 7.628202 0.000000 10 C 1.317537 1.358380 5.739671 9.921896 0.000000 11 C 2.200613 1.319532 5.666048 11.312270 2.087780 12 C 2.439962 3.603120 3.364692 10.017225 3.477301 13 C 3.301191 4.419314 2.967037 9.999649 4.296971 14 C 4.615595 5.900734 2.476408 10.045318 5.734074 15 C 5.743596 6.938588 3.180582 10.374842 6.788863 16 C 4.730074 6.442861 1.300684 8.885559 5.999755 17 C 6.069606 8.068482 2.302822 7.749391 7.381725 18 C 5.264915 7.383030 1.381667 6.857042 6.568153 19 C 8.225378 10.371398 6.488110 1.157412 9.082908 20 C 5.638396 7.871970 2.467405 5.383559 6.859846 21 C 6.542020 8.786772 3.729543 4.825831 7.718069 22 C 7.256058 9.501090 4.874459 3.505118 8.324576 23 C 7.174939 9.385355 5.086531 2.591370 8.152598 24 C 6.358901 8.532173 4.254285 3.505622 7.340913 25 C 5.538156 7.736801 2.876150 4.827002 6.653655 26 C 4.022527 4.375436 4.426656 11.337050 4.657474 27 C 4.394848 4.490088 5.188095 11.514245 4.783101 28 C 5.475408 5.062816 6.534027 12.829535 5.626625 29 C 6.165462 5.513494 7.204905 13.912951 6.296390 30 C 5.906844 5.416529 6.681883 13.776339 6.201178 31 C 4.902543 4.865358 5.356504 12.553121 5.429384 32 H 2.098305 2.151006 6.362244 9.626171 1.081065 33 H 3.229542 2.145963 6.159861 12.257957 3.146822 34 H 3.250974 5.040519 1.919402 8.150762 4.394056 35 H 5.092224 6.131470 3.316625 10.936887 6.147815 36 H 6.944567 8.963030 3.345285 7.701481 8.241144 37 H 6.912764 9.107652 4.065510 5.629621 8.111807 38 H 8.083660 10.306734 5.830600 3.487353 9.119238 39 H 6.614296 8.679229 4.894440 3.488308 7.477564 40 H 5.132532 7.229333 2.532393 5.639946 6.226909 41 H 4.190516 4.564316 4.939430 10.715977 4.592720 42 H 7.110781 6.237341 8.277521 14.915194 7.119296 43 H 6.700318 6.081469 7.437695 14.683021 6.966182 44 H 3.266167 3.955060 4.073594 10.944288 4.121105 45 H 2.527589 4.182785 2.756313 9.188826 3.751505 46 H 5.641509 6.970090 3.005524 9.657335 6.672240 47 H 6.642027 7.926304 3.474386 10.554412 7.748527 48 H 6.090402 6.952466 4.187081 11.338879 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391215 1.551710 0.000000 14 C 4.799094 2.544394 1.563218 0.000000 15 C 5.897956 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976870 2.526381 1.506942 2.481671 17 C 7.239332 4.809236 4.825231 3.916771 4.664978 18 C 6.686720 4.391032 4.274908 3.672837 4.350961 19 C 10.358886 8.947550 8.922157 8.919694 9.277981 20 C 7.392105 5.362214 5.284751 4.937133 5.489387 21 C 8.368807 6.395403 6.521795 6.142931 6.775349 22 C 9.241279 7.469252 7.585898 7.340149 7.892933 23 C 9.242775 7.657919 7.619930 7.538554 7.942958 24 C 8.368288 6.821625 6.596020 6.599902 6.886242 25 C 7.400589 5.630714 5.344955 5.240327 5.575367 26 C 3.313271 2.515617 1.525463 2.537334 2.997961 27 C 3.739388 3.584013 2.536381 3.621033 3.662622 28 C 4.396839 4.719115 3.806072 4.763637 4.651819 29 C 4.696348 5.076620 4.348426 5.118539 5.091742 30 C 4.358711 4.386319 3.844262 4.417078 4.634068 31 C 3.668595 3.103781 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221923 6.638113 7.639217 33 H 1.080373 2.860538 3.598418 4.874907 5.922683 34 H 4.402961 2.664273 1.930552 2.481558 3.076712 35 H 4.909627 2.738040 2.163824 1.091717 2.153292 36 H 8.162203 5.770380 5.884769 4.952556 5.661488 37 H 8.609217 6.547641 6.810485 6.305241 7.047582 38 H 10.073040 8.327180 8.544891 8.268951 8.869994 39 H 8.618394 7.278160 6.937972 7.076284 7.229340 40 H 6.860579 5.149762 4.633877 4.619329 4.804933 41 H 4.035647 3.830585 2.733478 3.865116 3.816588 42 H 5.526372 6.123577 5.431235 6.168404 6.054533 43 H 4.998974 5.062658 4.689747 5.088638 5.344818 44 H 2.720008 1.089653 2.184922 2.812920 4.225003 45 H 3.297556 1.089277 2.176728 2.737807 4.183528 46 H 6.080240 4.222731 2.784161 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542439 4.933606 3.763201 2.452100 2.418957 25 C 4.161078 3.753898 2.487165 3.717338 1.398343 26 C 3.869691 6.254441 5.761814 10.288132 6.767202 27 C 4.877259 7.243173 6.561538 10.529918 7.377566 28 C 6.126794 8.530548 7.910204 11.865513 8.754878 29 C 6.576017 8.989352 8.553840 12.909686 9.549055 30 C 5.870179 8.219179 7.962878 12.722576 9.092995 31 C 4.531501 6.861745 6.611894 11.479010 7.764489 32 H 6.786242 7.985516 7.083680 8.881470 7.164878 33 H 5.739796 7.647134 7.230566 11.274404 8.085670 34 H 2.440168 4.189447 3.174844 7.094356 3.780339 35 H 2.120359 4.267170 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742020 2.723897 4.581598 2.158321 38 H 6.858760 5.066111 4.644115 2.672999 3.401445 39 H 6.184531 5.870668 4.631904 2.673275 3.401508 40 H 3.784651 4.022175 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290317 9.774559 6.920000 42 H 7.639167 10.054617 9.629360 13.927627 10.618844 43 H 6.510984 8.775600 8.659551 13.611214 9.864636 44 H 3.387404 5.160534 5.010284 9.858582 6.122764 45 H 2.569727 3.956292 3.547284 8.105642 4.479164 46 H 2.769324 4.791359 4.198139 8.597424 5.102167 47 H 2.685115 4.464713 4.392234 9.448154 5.588241 48 H 3.436938 5.698731 5.407193 10.257786 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070644 9.025595 7.924994 6.718392 27 C 8.702114 9.608982 9.365624 8.151573 7.069286 28 C 10.082216 10.990386 10.724510 9.489498 8.430279 29 C 10.838912 11.846035 11.706390 10.526752 9.387002 30 C 10.316531 11.422568 11.444978 10.360284 9.132841 31 C 8.963036 10.091854 10.173760 9.140334 7.882240 32 H 7.933166 8.371729 8.094765 7.336718 6.840942 33 H 9.088264 10.046483 10.107258 9.217181 8.168652 34 H 5.104770 5.995514 5.839043 4.726579 3.538827 35 H 6.797028 8.065429 8.393812 7.543029 6.170839 36 H 2.929247 4.246308 5.260327 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263461 9.056083 8.681116 7.414153 6.432765 42 H 11.915620 12.912001 12.743966 11.543897 10.425603 43 H 11.040879 12.198997 12.304972 11.266947 10.007014 44 H 7.076623 8.228817 8.539764 7.771824 6.543360 45 H 5.409867 6.502987 6.797810 6.086145 4.904887 46 H 6.455278 7.445015 7.325366 6.172362 4.940678 47 H 6.782676 7.941606 8.097431 7.135888 5.821803 48 H 7.837343 8.942440 8.944970 7.838060 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625820 5.612853 6.429509 7.189267 7.200345 33 H 3.166063 3.689847 4.094508 4.083610 3.606113 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094282 36 H 7.308997 8.318834 9.600986 10.029788 9.215800 37 H 8.331434 9.142352 10.508229 11.151015 10.504475 38 H 10.045929 10.630023 12.013179 12.838799 12.368846 39 H 8.148928 8.191543 9.476920 10.606737 10.581656 40 H 5.904825 6.139068 7.477996 8.484401 8.322681 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988217 4.920627 4.975773 4.040428 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649042 4.727759 5.433464 5.217271 47 H 4.007835 4.724253 5.633809 5.956960 5.404926 48 H 2.671945 3.194767 3.927321 4.236441 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466172 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434558 5.024654 4.982101 0.000000 35 H 2.827981 7.126647 4.779799 3.483583 0.000000 36 H 7.861030 8.796519 8.574227 5.230112 5.211526 37 H 9.129059 8.394294 9.261556 5.632546 6.806433 38 H 11.022702 9.124449 10.880923 7.017716 8.931499 39 H 9.437527 7.383190 9.493997 5.012683 8.081805 40 H 7.130658 6.480291 7.591229 2.756588 5.632988 41 H 3.363420 5.278902 4.253281 3.182830 4.521329 42 H 3.383811 7.967534 4.847954 6.933366 6.052489 43 H 2.132504 7.986087 4.103009 6.554082 4.562788 44 H 2.800208 5.158835 2.677555 3.644833 2.561066 45 H 4.099031 4.602621 3.783845 2.559396 3.028849 46 H 4.242161 7.415415 6.259530 2.653522 3.060121 47 H 4.428737 8.596354 6.840299 3.881584 2.514094 48 H 3.069373 7.887892 5.750526 3.754539 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814969 10.099487 7.351496 5.456584 42 H 11.091053 12.233269 13.909956 11.582868 9.502742 43 H 9.723369 11.145014 13.113406 11.541144 9.239224 44 H 6.056192 7.087188 9.032627 8.286717 6.107772 45 H 4.864758 5.513132 7.318798 6.656005 4.598771 46 H 5.798901 6.885437 8.468969 6.399647 4.061942 47 H 5.351667 6.963046 8.869699 7.555595 5.164584 48 H 6.691889 8.110854 9.929648 8.105714 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974887 4.514111 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490850 6.387163 6.050621 4.763283 4.411685 47 H 4.893543 6.870049 5.983101 4.908913 4.829182 48 H 3.557993 5.131485 4.544765 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724520 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493421380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000012 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 2 cycles NFock= 2 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 -0.000000041 0.000000779 0.000000293 2 9 0.000000425 0.000001067 0.000000577 3 9 -0.000000360 0.000000412 -0.000000086 4 8 -0.000000102 -0.000000005 -0.000000156 5 7 0.000000706 -0.000000213 0.000000439 6 7 0.000000711 -0.000000544 0.000000175 7 7 0.000001111 -0.000000484 0.000000507 8 7 -0.000000240 -0.000000036 -0.000000160 9 7 -0.000000580 -0.000002125 -0.000001248 10 6 0.000000928 -0.000000831 0.000000215 11 6 0.000000881 -0.000000151 0.000000555 12 6 0.000000572 0.000000202 0.000000386 13 6 -0.000000027 0.000000385 0.000000167 14 6 -0.000000176 0.000000610 0.000000168 15 6 -0.000000619 0.000000842 -0.000000063 16 6 -0.000000101 0.000000470 0.000000173 17 6 -0.000000058 0.000000306 0.000000046 18 6 -0.000000140 -0.000000065 -0.000000146 19 6 -0.000000142 -0.000001893 -0.000000709 20 6 -0.000000230 -0.000000504 -0.000000325 21 6 -0.000000103 -0.000000678 -0.000000396 22 6 -0.000000314 -0.000001095 -0.000000523 23 6 -0.000000428 -0.000001320 -0.000000859 24 6 -0.000000474 -0.000001124 -0.000000905 25 6 -0.000000441 -0.000000724 -0.000000553 26 6 0.000000084 0.000000545 0.000000195 27 6 -0.000000145 0.000000392 0.000000044 28 6 -0.000000201 0.000000564 0.000000165 29 6 -0.000000040 0.000000963 0.000000319 30 6 0.000000132 0.000001114 0.000000525 31 6 -0.000000006 0.000001001 0.000000615 32 1 0.000001014 -0.000001153 0.000000164 33 1 0.000000918 0.000000227 0.000000648 34 1 -0.000000184 -0.000000170 -0.000000097 35 1 -0.000000023 0.000000956 0.000000362 36 1 -0.000000037 0.000000262 0.000000088 37 1 0.000000064 -0.000000530 -0.000000152 38 1 -0.000000054 -0.000001287 -0.000000494 39 1 -0.000000624 -0.000001353 -0.000000939 40 1 -0.000000515 -0.000000582 -0.000000581 41 1 -0.000000293 0.000000108 -0.000000150 42 1 -0.000000070 0.000001102 0.000000387 43 1 0.000000254 0.000001421 0.000000728 44 1 0.000000646 0.000000460 0.000000589 45 1 0.000000537 0.000000044 0.000000344 46 1 -0.000000785 0.000000563 -0.000000266 47 1 -0.000000778 0.000001051 -0.000000060 48 1 -0.000000655 0.000001019 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000625 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 0.000000063 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 19 81 DE= 1.09D-11 DEPred=-2.03D-12 R=-5.38D+00 Trust test=-5.38D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00227 0.00259 0.00304 0.00466 0.00677 Eigenvalues --- 0.00868 0.01029 0.01331 0.01598 0.01674 Eigenvalues --- 0.01853 0.01983 0.02077 0.02126 0.02141 Eigenvalues --- 0.02178 0.02190 0.02217 0.02231 0.02237 Eigenvalues --- 0.02238 0.02245 0.02264 0.02267 0.02285 Eigenvalues --- 0.02296 0.02303 0.02340 0.02366 0.02492 Eigenvalues --- 0.02532 0.02911 0.03264 0.03480 0.04363 Eigenvalues --- 0.04835 0.04957 0.05171 0.05462 0.05549 Eigenvalues --- 0.05621 0.05986 0.06759 0.07134 0.07470 Eigenvalues --- 0.07923 0.08519 0.08547 0.09599 0.12792 Eigenvalues --- 0.15184 0.15393 0.15845 0.15975 0.15984 Eigenvalues --- 0.15999 0.16002 0.16002 0.16006 0.16013 Eigenvalues --- 0.16024 0.16089 0.16318 0.17408 0.17695 Eigenvalues --- 0.18895 0.19569 0.21524 0.21866 0.22043 Eigenvalues --- 0.22848 0.23053 0.23283 0.23494 0.23701 Eigenvalues --- 0.24137 0.24590 0.24915 0.25002 0.25078 Eigenvalues --- 0.25325 0.25581 0.25827 0.26391 0.27515 Eigenvalues --- 0.28565 0.29547 0.29897 0.30550 0.31646 Eigenvalues --- 0.33125 0.33577 0.34236 0.34571 0.34703 Eigenvalues --- 0.34709 0.34899 0.35033 0.35283 0.35499 Eigenvalues --- 0.35533 0.35571 0.35606 0.35623 0.35736 Eigenvalues --- 0.35937 0.36004 0.36112 0.36403 0.37564 Eigenvalues --- 0.38823 0.40482 0.41280 0.42793 0.42830 Eigenvalues --- 0.43532 0.45095 0.46013 0.46137 0.46893 Eigenvalues --- 0.47115 0.47449 0.47531 0.48119 0.48297 Eigenvalues --- 0.48629 0.49626 0.50110 0.51760 0.52552 Eigenvalues --- 0.52870 0.53775 0.54391 0.56048 0.60090 Eigenvalues --- 0.66639 0.67473 1.30753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.62936562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27486735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.829222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978129 7.926430 6.673795 2 9 0 -1.988845 10.819402 2.821675 3 9 0 2.368149 9.375473 -0.054394 4 8 0 1.084420 8.418265 4.470434 5 7 0 1.125790 11.197761 5.089094 6 7 0 2.143773 10.918683 5.934729 7 7 0 2.701427 12.623963 4.566385 8 7 0 -0.492432 7.381508 6.490015 9 7 0 3.769455 4.254652 11.989887 10 6 0 3.060382 11.797188 5.582648 11 6 0 1.479435 12.213739 4.284219 12 6 0 -0.101764 10.427963 5.116087 13 6 0 -0.055044 9.191345 4.179926 14 6 0 -1.351268 8.339418 4.374027 15 6 0 -1.369242 7.118146 3.444046 16 6 0 -1.478478 7.879647 5.803468 17 6 0 -2.193906 7.228562 8.034225 18 6 0 -0.874598 7.012628 7.765508 19 6 0 2.985444 4.722406 11.278454 20 6 0 0.120963 6.429657 8.682232 21 6 0 -0.114502 6.371174 10.060157 22 6 0 0.818209 5.809865 10.914101 23 6 0 2.013884 5.301704 10.397137 24 6 0 2.264391 5.361713 9.023645 25 6 0 1.322419 5.922198 8.177898 26 6 0 0.070076 9.649266 2.730206 27 6 0 1.179241 9.294618 1.966534 28 6 0 1.283831 9.733941 0.658678 29 6 0 0.321192 10.524497 0.058038 30 6 0 -0.790604 10.885537 0.808427 31 6 0 -0.892527 10.445719 2.114779 32 1 0 4.019187 11.848620 6.079388 33 1 0 0.823833 12.619215 3.527264 34 1 0 0.912130 7.972864 5.323130 35 1 0 -2.207677 8.975062 4.140863 36 1 0 -2.744179 7.002741 8.934827 37 1 0 -1.027593 6.781901 10.475300 38 1 0 0.628862 5.770641 11.980347 39 1 0 3.191640 4.967516 8.624438 40 1 0 1.511151 5.963335 7.112443 41 1 0 1.954124 8.677040 2.399297 42 1 0 0.441628 10.846924 -0.968927 43 1 0 -1.578958 11.502564 0.394470 44 1 0 -0.929805 11.080972 4.841729 45 1 0 -0.239730 10.104714 6.147106 46 1 0 -0.487265 6.499175 3.616931 47 1 0 -2.260359 6.514507 3.627486 48 1 0 -1.377490 7.428150 2.397812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647689 4.234244 4.799820 0.000000 5 N 5.482248 3.871085 5.596397 2.847815 0.000000 6 N 5.977766 5.174890 6.188815 3.085203 1.352506 7 N 7.665857 5.319690 5.658212 4.506864 2.188586 8 N 2.551354 5.245483 7.415397 2.764062 4.375502 9 N 9.341985 12.661361 13.162491 9.004847 10.139855 10 C 7.255135 5.837270 6.174151 4.069222 2.084599 11 C 6.630307 4.013998 5.260146 3.820515 1.343540 12 C 4.117961 2.996435 5.825983 2.421319 1.449209 13 C 4.045222 2.869669 4.882134 1.407276 2.499332 14 C 2.847134 2.994431 5.875234 2.438870 3.849320 15 C 3.697718 3.804017 5.594881 2.960446 5.057137 16 C 1.734535 4.218261 7.165792 2.938628 4.278133 17 C 1.718370 6.332998 9.531386 4.986323 5.953883 18 C 2.540023 6.338340 8.789158 4.083023 5.355379 19 C 8.187360 11.551365 12.266439 7.976366 9.148591 20 C 3.984786 7.620189 9.489800 4.756265 6.054348 21 C 4.699641 8.700317 10.839442 6.072314 7.038873 22 C 6.072251 9.922821 11.637171 6.956685 7.940702 23 C 6.758155 10.190900 11.222994 6.760375 7.982952 24 C 6.291549 9.291976 9.926320 5.609508 7.129977 25 C 4.977348 7.977230 8.988286 4.475744 6.116448 26 C 5.273672 2.369966 3.620787 2.360646 3.012760 27 C 6.427595 3.618424 2.346101 2.654524 3.657211 28 C 7.590325 4.070281 1.346371 4.037356 4.668654 29 C 7.836052 3.613990 2.350091 4.948532 5.139279 30 C 6.924170 2.343784 3.605895 4.797233 4.700443 31 C 5.610810 1.356928 4.059894 3.683476 3.672291 32 H 8.043589 6.911470 6.816572 4.792590 3.126666 33 H 6.810125 3.412966 5.072972 4.313404 2.133313 34 H 4.118321 4.772390 5.745003 0.977321 3.240430 35 H 2.847626 2.278098 6.220827 3.355077 4.117224 36 H 2.453609 7.246244 10.609988 6.049189 6.882189 37 H 4.423345 8.706515 11.363632 6.572420 7.290274 38 H 6.768849 10.780708 12.682860 7.975980 8.785781 39 H 7.115212 9.734169 9.768845 5.796878 7.455357 40 H 4.919328 7.364920 7.983776 3.631665 5.625092 41 H 6.569770 4.507230 2.584535 2.261185 3.778251 42 H 8.867651 4.502956 2.590950 5.991512 6.106618 43 H 7.360458 2.554612 4.506179 5.763676 5.426607 44 H 4.183687 2.295779 6.144692 3.359311 2.073716 45 H 3.538524 3.824745 6.766936 2.721895 2.044208 46 H 4.193553 4.642363 5.468555 2.623274 5.181305 47 H 3.433471 4.388071 6.569965 3.939848 5.961139 48 H 4.592860 3.471888 4.882130 3.367060 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446294 6.433073 0.000000 9 N 9.149704 11.238080 7.628203 0.000000 10 C 1.317537 1.358380 5.739689 9.921963 0.000000 11 C 2.200613 1.319532 5.666062 11.312319 2.087780 12 C 2.439962 3.603119 3.364698 10.017247 3.477301 13 C 3.301185 4.419316 2.967041 9.999661 4.296967 14 C 4.615594 5.900734 2.476409 10.045319 5.734073 15 C 5.743593 6.938589 3.180580 10.374835 6.788860 16 C 4.730081 6.442866 1.300683 8.885559 5.999761 17 C 6.069624 8.068491 2.302822 7.749392 7.381742 18 C 5.264939 7.383050 1.381667 6.857043 6.568178 19 C 8.225427 10.371458 6.488111 1.157412 9.082971 20 C 5.638429 7.872002 2.467405 5.383560 6.859883 21 C 6.542079 8.786829 3.729546 4.825831 7.718135 22 C 7.256121 9.501155 4.874462 3.505118 8.324649 23 C 7.174985 9.385407 5.086531 2.591370 8.152654 24 C 6.358920 8.532201 4.254283 3.505623 7.340940 25 C 5.538167 7.736817 2.876146 4.827002 6.653671 26 C 4.022512 4.375430 4.426659 11.337061 4.657459 27 C 4.394824 4.490080 5.188098 11.514255 4.783078 28 C 5.475383 5.062803 6.534030 12.829545 5.626597 29 C 6.165442 5.513481 7.204908 13.912961 6.296366 30 C 5.906830 5.416517 6.681885 13.776351 6.201161 31 C 4.902532 4.865349 5.356506 12.553132 5.429371 32 H 2.098305 2.151006 6.362264 9.626251 1.081065 33 H 3.229542 2.145963 6.159872 12.258001 3.146821 34 H 3.250976 5.040533 1.919405 8.150770 4.394063 35 H 5.092223 6.131464 3.316625 10.936890 6.147811 36 H 6.944585 8.963038 3.345285 7.701481 8.241162 37 H 6.912837 9.107720 4.065516 5.629621 8.111886 38 H 8.083737 10.306813 5.830603 3.487353 9.119327 39 H 6.614299 8.679245 4.894436 3.488308 7.477576 40 H 5.132513 7.229325 2.532385 5.639946 6.226896 41 H 4.190490 4.564311 4.939435 10.715986 4.592696 42 H 7.110760 6.237326 8.277524 14.915205 7.119270 43 H 6.700307 6.081456 7.437696 14.683033 6.966166 44 H 3.266170 3.955057 4.073595 10.944306 4.121106 45 H 2.527595 4.182786 2.756320 9.188845 3.751509 46 H 5.641507 6.970097 3.005520 9.657326 6.672240 47 H 6.642026 7.926305 3.474382 10.554400 7.748526 48 H 6.090394 6.952464 4.187079 11.338873 6.994740 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391219 1.551710 0.000000 14 C 4.799094 2.544392 1.563218 0.000000 15 C 5.897959 3.918815 2.562575 1.535153 0.000000 16 C 5.462758 2.976869 2.526382 1.506942 2.481670 17 C 7.239334 4.809236 4.825232 3.916771 4.664976 18 C 6.686733 4.391038 4.274912 3.672837 4.350958 19 C 10.358931 8.947570 8.922168 8.919695 9.277975 20 C 7.392129 5.362224 5.284757 4.937133 5.489383 21 C 8.368851 6.395430 6.521811 6.142935 6.775342 22 C 9.241329 7.469281 7.585914 7.340153 7.892925 23 C 9.242815 7.657936 7.619940 7.538555 7.942952 24 C 8.368308 6.821627 6.596020 6.599899 6.886238 25 C 7.400600 5.630710 5.344951 5.240324 5.575364 26 C 3.313273 2.515617 1.525462 2.537334 2.997961 27 C 3.739392 3.584010 2.536381 3.621036 3.662627 28 C 4.396840 4.719113 3.806072 4.763639 4.651823 29 C 4.696347 5.076620 4.348426 5.118540 5.091743 30 C 4.358708 4.386321 3.844262 4.417077 4.634064 31 C 3.668592 3.103783 2.557277 3.122682 3.614824 32 H 3.131498 4.464129 5.221917 6.638112 7.639213 33 H 1.080374 2.860537 3.598428 4.874908 5.922691 34 H 4.402975 2.664274 1.930553 2.481557 3.076712 35 H 4.909620 2.738038 2.163824 1.091717 2.153292 36 H 8.162204 5.770379 5.884770 4.952555 5.661487 37 H 8.609270 6.547678 6.810507 6.305249 7.047576 38 H 10.073102 8.327217 8.544912 8.268957 8.869985 39 H 8.618405 7.278154 6.937966 7.076280 7.229337 40 H 6.860569 5.149741 4.633861 4.619322 4.804934 41 H 4.035654 3.830582 2.733479 3.865121 3.816598 42 H 5.526370 6.123577 5.431235 6.168405 6.054533 43 H 4.998969 5.062661 4.689747 5.088635 5.344812 44 H 2.720003 1.089653 2.184921 2.812915 4.224998 45 H 3.297554 1.089277 2.176728 2.737808 4.183529 46 H 6.080249 4.222731 2.784162 2.169376 1.091283 47 H 6.848256 4.710690 3.511989 2.171191 1.091842 48 H 5.884082 4.244453 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699635 0.000000 20 C 3.598328 2.533137 1.473560 4.226148 0.000000 21 C 4.717555 3.027116 2.500925 3.716497 1.399122 22 C 5.973051 4.402184 3.771721 2.451985 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542436 4.933608 3.763201 2.452100 2.418957 25 C 4.161075 3.753901 2.487165 3.717338 1.398343 26 C 3.869691 6.254442 5.761817 10.288142 6.767207 27 C 4.877261 7.243175 6.561542 10.529926 7.377571 28 C 6.126795 8.530549 7.910208 11.865522 8.754882 29 C 6.576018 8.989353 8.553843 12.909695 9.549059 30 C 5.870178 8.219178 7.962880 12.722587 9.092999 31 C 4.531500 6.861744 6.611896 11.479020 7.764493 32 H 6.786250 7.985539 7.083710 8.881544 7.164922 33 H 5.739795 7.647129 7.230574 11.274445 8.085688 34 H 2.440168 4.189449 3.174848 7.094364 3.780344 35 H 2.120359 4.267168 4.332009 9.797898 5.703130 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820203 2.742014 2.723897 4.581599 2.158321 38 H 6.858763 5.066107 4.644114 2.673000 3.401445 39 H 6.184527 5.870672 4.631904 2.673275 3.401508 40 H 3.784646 4.022180 2.686877 4.590109 2.148096 41 H 4.899691 7.145394 6.290322 9.774568 6.920006 42 H 7.639167 10.054617 9.629363 13.927637 10.618848 43 H 6.510982 8.775597 8.659553 13.611224 9.864640 44 H 3.387398 5.160527 5.010285 9.858598 6.122770 45 H 2.569729 3.956295 3.547292 8.105660 4.479175 46 H 2.769323 4.791359 4.198137 8.597416 5.102161 47 H 2.685115 4.464711 4.392230 9.448143 5.588234 48 H 3.436938 5.698730 5.407191 10.257780 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031696 9.070659 9.025603 7.924993 6.718388 27 C 8.702128 9.608996 9.365632 8.151571 7.069283 28 C 10.082229 10.990399 10.724518 9.489497 8.430275 29 C 10.838925 11.846050 11.706397 10.526750 9.386998 30 C 10.316545 11.422583 11.444987 10.360283 9.132837 31 C 8.963050 10.091870 10.173768 9.140333 7.882235 32 H 7.933241 8.371814 8.094832 7.336751 6.840963 33 H 9.088299 10.046524 10.107292 9.217199 8.168661 34 H 5.104783 5.995528 5.839050 4.726578 3.538823 35 H 6.797033 8.065434 8.393814 7.543027 6.170836 36 H 2.929240 4.246303 5.260327 5.271303 4.275247 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388172 2.140564 1.082823 41 H 8.263474 9.056097 8.681124 7.414152 6.432763 42 H 11.915633 12.912015 12.743974 11.543895 10.425599 43 H 11.040892 12.199012 12.304980 11.266945 10.007009 44 H 7.076645 8.228841 8.539777 7.771823 6.543354 45 H 5.409896 6.503016 6.797827 6.086145 4.904882 46 H 6.455269 7.445006 7.325359 6.172357 4.940676 47 H 6.782662 7.941591 8.097421 7.135884 5.821802 48 H 7.837338 8.942434 8.944965 7.838057 6.554906 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625802 5.612823 6.429473 7.189236 7.200323 33 H 3.166078 3.689870 4.094531 4.083628 3.606123 34 H 3.200411 3.617336 4.999666 5.880581 5.636090 35 H 2.762727 4.037454 4.989202 5.046324 4.094281 36 H 7.308998 8.318836 9.600987 10.029788 9.215798 37 H 8.331455 9.142372 10.508248 11.151036 10.504496 38 H 10.045949 10.630042 12.013198 12.838819 12.368867 39 H 8.148921 8.191535 9.476912 10.606730 10.581648 40 H 5.904810 6.139054 7.477982 8.484387 8.322666 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920629 4.975777 4.040433 45 H 3.461014 4.488531 5.708025 6.129241 5.423527 46 H 3.319636 3.649048 4.727764 5.433465 5.217268 47 H 4.007836 4.724259 5.633814 5.956961 5.404922 48 H 2.671945 3.194774 3.927326 4.236441 3.850209 31 32 33 34 35 31 C 0.000000 32 H 6.466156 0.000000 33 H 3.108872 4.161423 0.000000 34 H 4.434558 5.024660 4.982119 0.000000 35 H 2.827979 7.126643 4.779791 3.483583 0.000000 36 H 7.861028 8.796544 8.574219 5.230113 5.211523 37 H 9.129081 8.394383 9.261599 5.632564 6.806442 38 H 11.022723 9.124552 10.880975 7.017733 8.931506 39 H 9.437520 7.383204 9.494009 5.012676 8.081801 40 H 7.130643 6.480279 7.591222 2.756569 5.632981 41 H 3.363420 5.278870 4.253306 3.182831 4.521334 42 H 3.383811 7.967500 4.847971 6.933366 6.052490 43 H 2.132504 7.986068 4.103012 6.554082 4.562785 44 H 2.800213 5.158837 2.677546 3.644832 2.561059 45 H 4.099035 4.602626 3.783841 2.559394 3.028851 46 H 4.242158 7.415414 6.259545 2.653522 3.060121 47 H 4.428733 8.596352 6.840303 3.881585 2.514093 48 H 3.069368 7.887882 5.750534 3.754538 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708575 2.455944 0.000000 39 H 6.282709 4.951729 4.298252 0.000000 40 H 4.744395 4.292328 4.950965 2.470188 0.000000 41 H 8.221343 8.814988 10.099505 7.351489 5.456571 42 H 11.091053 12.233289 13.909975 11.582860 9.502729 43 H 9.723366 11.145035 13.113427 11.541137 9.239209 44 H 6.056185 7.087221 9.032659 8.286709 6.107750 45 H 4.864760 5.513173 7.318835 6.655996 4.598747 46 H 5.798901 6.885428 8.468957 6.399644 4.061945 47 H 5.351665 6.963029 8.869681 7.555594 5.164591 48 H 6.691888 8.110850 9.929641 8.105710 5.719937 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974891 4.514117 0.000000 45 H 4.571358 7.187005 6.069624 1.770111 0.000000 46 H 3.490861 6.387164 6.050616 4.763280 4.411686 47 H 4.893553 6.870050 5.983094 4.908906 4.829183 48 H 3.558003 5.131486 4.544758 4.417721 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724517 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4487422277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000028 0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2576 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2430 2076. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000082 0.000000655 0.000000168 2 9 0.000000105 0.000001225 0.000000805 3 9 -0.000000619 0.000000455 0.000000080 4 8 -0.000000320 0.000000070 -0.000000035 5 7 0.000000747 -0.000000548 0.000000434 6 7 0.000000583 -0.000000559 0.000000171 7 7 0.000000949 -0.000000696 0.000000454 8 7 0.000000073 -0.000000130 0.000000025 9 7 -0.000000284 -0.000002193 -0.000000987 10 6 0.000001105 -0.000000575 0.000000340 11 6 0.000001011 0.000000217 0.000000368 12 6 0.000000416 0.000000524 0.000000463 13 6 0.000000380 0.000000035 0.000000353 14 6 -0.000000201 0.000000698 0.000000116 15 6 -0.000000654 0.000000727 -0.000000122 16 6 -0.000000716 0.000000762 0.000000030 17 6 -0.000000027 0.000000257 0.000000143 18 6 -0.000000216 -0.000000012 -0.000000239 19 6 -0.000000836 -0.000001588 -0.000001318 20 6 -0.000000229 -0.000000518 -0.000000435 21 6 -0.000000069 -0.000000728 -0.000000120 22 6 -0.000000097 -0.000001082 -0.000000463 23 6 -0.000000210 -0.000001405 -0.000000666 24 6 -0.000000508 -0.000001235 -0.000000703 25 6 -0.000000355 -0.000000804 -0.000000640 26 6 -0.000000010 0.000000536 0.000000212 27 6 -0.000000355 0.000000397 0.000000168 28 6 0.000000123 0.000000582 -0.000000320 29 6 -0.000000143 0.000000924 0.000000534 30 6 0.000000109 0.000001167 0.000000606 31 6 0.000000547 0.000000868 0.000000103 32 1 0.000000994 -0.000001181 0.000000199 33 1 0.000000974 0.000000117 0.000000670 34 1 -0.000000153 -0.000000066 -0.000000329 35 1 -0.000000017 0.000000875 0.000000395 36 1 -0.000000044 0.000000247 0.000000053 37 1 0.000000095 -0.000000460 -0.000000164 38 1 -0.000000027 -0.000001194 -0.000000563 39 1 -0.000000647 -0.000001386 -0.000000969 40 1 -0.000000563 -0.000000660 -0.000000551 41 1 -0.000000295 0.000000043 -0.000000098 42 1 -0.000000045 0.000001096 0.000000407 43 1 0.000000292 0.000001437 0.000000755 44 1 0.000000704 0.000000419 0.000000710 45 1 0.000000504 0.000000003 0.000000284 46 1 -0.000000768 0.000000569 -0.000000266 47 1 -0.000000731 0.000001091 -0.000000070 48 1 -0.000000655 0.000001023 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002193 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000083 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 19 82 DE= 1.23D-11 DEPred=-1.83D-11 R=-6.71D-01 Trust test=-6.71D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00233 0.00286 0.00313 0.00465 0.00699 Eigenvalues --- 0.00857 0.01028 0.01342 0.01569 0.01658 Eigenvalues --- 0.01853 0.01984 0.02052 0.02126 0.02139 Eigenvalues --- 0.02178 0.02190 0.02218 0.02232 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02270 0.02286 Eigenvalues --- 0.02296 0.02302 0.02332 0.02359 0.02487 Eigenvalues --- 0.02526 0.02910 0.03039 0.03503 0.04393 Eigenvalues --- 0.04818 0.04977 0.05174 0.05471 0.05540 Eigenvalues --- 0.05616 0.05978 0.06732 0.07126 0.07368 Eigenvalues --- 0.07770 0.08475 0.08554 0.09563 0.12756 Eigenvalues --- 0.15098 0.15481 0.15840 0.15974 0.15992 Eigenvalues --- 0.15998 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16025 0.16088 0.16296 0.17355 0.17654 Eigenvalues --- 0.18937 0.19562 0.21374 0.22018 0.22102 Eigenvalues --- 0.22698 0.23071 0.23376 0.23474 0.23718 Eigenvalues --- 0.24131 0.24577 0.24912 0.24998 0.25077 Eigenvalues --- 0.25257 0.25491 0.25821 0.26767 0.27468 Eigenvalues --- 0.28609 0.29524 0.29840 0.30450 0.31590 Eigenvalues --- 0.33109 0.33515 0.34145 0.34566 0.34658 Eigenvalues --- 0.34711 0.34978 0.35014 0.35276 0.35495 Eigenvalues --- 0.35543 0.35571 0.35602 0.35627 0.35730 Eigenvalues --- 0.35945 0.35997 0.36105 0.36352 0.37498 Eigenvalues --- 0.39066 0.40591 0.41341 0.42741 0.42816 Eigenvalues --- 0.43508 0.45174 0.46003 0.46118 0.46904 Eigenvalues --- 0.47153 0.47426 0.47556 0.48097 0.48308 Eigenvalues --- 0.48635 0.49482 0.50307 0.51775 0.52595 Eigenvalues --- 0.52855 0.53630 0.54189 0.56037 0.60110 Eigenvalues --- 0.66217 0.67428 1.30867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.01064516D-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= 2.33213463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00636 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91520 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000035 0.000004 NO Predicted change in Energy=-3.244044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.926438 6.673794 2 9 0 -1.988852 10.819398 2.821670 3 9 0 2.368150 9.375481 -0.054392 4 8 0 1.084419 8.418277 4.470438 5 7 0 1.125777 11.197760 5.089108 6 7 0 2.143732 10.918698 5.934781 7 7 0 2.701435 12.623943 4.566413 8 7 0 -0.492434 7.381499 6.490006 9 7 0 3.769465 4.254656 11.989872 10 6 0 3.060355 11.797192 5.582708 11 6 0 1.479451 12.213716 4.284219 12 6 0 -0.101781 10.427965 5.116085 13 6 0 -0.055049 9.191347 4.179925 14 6 0 -1.351268 8.339411 4.374019 15 6 0 -1.369227 7.118137 3.444040 16 6 0 -1.478481 7.879642 5.803460 17 6 0 -2.193901 7.228574 8.034225 18 6 0 -0.874596 7.012630 7.765501 19 6 0 2.985452 4.722408 11.278441 20 6 0 0.120967 6.429658 8.682224 21 6 0 -0.114473 6.371225 10.060156 22 6 0 0.818240 5.809917 10.914099 23 6 0 2.013890 5.301706 10.397126 24 6 0 2.264371 5.361664 9.023627 25 6 0 1.322398 5.922150 8.177881 26 6 0 0.070072 9.649268 2.730204 27 6 0 1.179239 9.294623 1.966534 28 6 0 1.283831 9.733947 0.658679 29 6 0 0.321191 10.524502 0.058038 30 6 0 -0.790607 10.885540 0.808425 31 6 0 -0.892531 10.445719 2.114777 32 1 0 4.019145 11.848632 6.079476 33 1 0 0.823874 12.619174 3.527231 34 1 0 0.912125 7.972867 5.323129 35 1 0 -2.207681 8.975048 4.140849 36 1 0 -2.744170 7.002758 8.934830 37 1 0 -1.027543 6.781994 10.475304 38 1 0 0.628915 5.770733 11.980350 39 1 0 3.191600 4.967427 8.624413 40 1 0 1.511109 5.963249 7.112421 41 1 0 1.954123 8.677047 2.399299 42 1 0 0.441629 10.846931 -0.968926 43 1 0 -1.578962 11.502565 0.394467 44 1 0 -0.929818 11.080975 4.841720 45 1 0 -0.239756 10.104715 6.147102 46 1 0 -0.487245 6.499173 3.616931 47 1 0 -2.260340 6.514491 3.627475 48 1 0 -1.377470 7.428139 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918002 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647684 4.234243 4.799822 0.000000 5 N 5.482226 3.871091 5.596408 2.847804 0.000000 6 N 5.977726 5.174898 6.188867 3.085215 1.352505 7 N 7.665836 5.319708 5.658216 4.506837 2.188586 8 N 2.551354 5.245483 7.415392 2.764060 4.375496 9 N 9.341984 12.661357 13.162478 9.004837 10.139838 10 C 7.255100 5.837285 6.174198 4.069218 2.084599 11 C 6.630296 4.014012 5.260124 3.820483 1.343540 12 C 4.117944 2.996431 5.825986 2.421317 1.449210 13 C 4.045215 2.869668 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875230 2.438870 3.849319 15 C 3.697732 3.804026 5.594874 2.960445 5.057135 16 C 1.734534 4.218260 7.165789 2.938628 4.278126 17 C 1.718370 6.332992 9.531382 4.986317 5.953857 18 C 2.540022 6.338337 8.789152 4.083017 5.355360 19 C 8.187359 11.551361 12.266428 7.976357 9.148574 20 C 3.984786 7.620186 9.489793 4.756258 6.054330 21 C 4.699643 8.700299 10.839421 6.072290 7.038819 22 C 6.072252 9.922805 11.637150 6.956663 7.940652 23 C 6.758154 10.190897 11.222984 6.760367 7.982935 24 C 6.291547 9.291988 9.926325 5.609518 7.129997 25 C 4.977345 7.977243 8.988293 4.475759 6.116473 26 C 5.273667 2.369966 3.620786 2.360647 3.012767 27 C 6.427591 3.618425 2.346101 2.654526 3.657219 28 C 7.590322 4.070281 1.346371 4.037358 4.668665 29 C 7.836049 3.613990 2.350091 4.948533 5.139290 30 C 6.924167 2.343784 3.605894 4.797234 4.700453 31 C 5.610805 1.356928 4.059894 3.683476 3.672299 32 H 8.043546 6.911487 6.816641 4.792594 3.126666 33 H 6.810128 3.412981 5.072904 4.313359 2.133313 34 H 4.118315 4.772389 5.745003 0.977321 3.240424 35 H 2.847628 2.278101 6.220821 3.355078 4.117230 36 H 2.453610 7.246238 10.609983 6.049181 6.882159 37 H 4.423348 8.706484 11.363600 6.572383 7.290191 38 H 6.768852 10.780684 12.682829 7.975948 8.785711 39 H 7.115209 9.734191 9.768862 5.796903 7.455404 40 H 4.919323 7.364947 7.983799 3.631707 5.625155 41 H 6.569765 4.507229 2.584536 2.261186 3.778257 42 H 8.867648 4.502956 2.590950 5.991513 6.106629 43 H 7.360455 2.554612 4.506179 5.763677 5.426617 44 H 4.183679 2.295773 6.144689 3.359310 2.073719 45 H 3.538499 3.824736 6.766940 2.721896 2.044206 46 H 4.193565 4.642371 5.468550 2.623273 5.181299 47 H 3.433493 4.388080 6.569956 3.939847 5.961137 48 H 4.592873 3.471899 4.882118 3.367058 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433057 0.000000 9 N 9.149677 11.238034 7.628202 0.000000 10 C 1.317537 1.358380 5.739673 9.921917 0.000000 11 C 2.200613 1.319532 5.666052 11.312290 2.087780 12 C 2.439961 3.603120 3.364702 10.017247 3.477301 13 C 3.301197 4.419308 2.967040 9.999655 4.296972 14 C 4.615596 5.900731 2.476407 10.045315 5.734073 15 C 5.743599 6.938581 3.180571 10.374822 6.788862 16 C 4.730067 6.442855 1.300684 8.885558 5.999747 17 C 6.069575 8.068460 2.302822 7.749391 7.381695 18 C 5.264904 7.383021 1.381667 6.857042 6.568140 19 C 8.225400 10.371414 6.488110 1.157412 9.082926 20 C 5.638396 7.871968 2.467405 5.383559 6.859841 21 C 6.541996 8.786753 3.729542 4.825831 7.718043 22 C 7.256045 9.501078 4.874458 3.505118 8.324558 23 C 7.174955 9.385366 5.086530 2.591370 8.152610 24 C 6.358943 8.532202 4.254286 3.505622 7.340949 25 C 5.538193 7.736826 2.876150 4.827002 6.653686 26 C 4.022540 4.375434 4.426657 11.337054 4.657483 27 C 4.394866 4.490080 5.188095 11.514245 4.783112 28 C 5.475428 5.062811 6.534026 12.829534 5.626640 29 C 6.165481 5.513497 7.204905 13.912952 6.296406 30 C 5.906858 5.416537 6.681883 13.776344 6.201193 31 C 4.902554 4.865364 5.356506 12.553127 5.429395 32 H 2.098306 2.151006 6.362244 9.626193 1.081065 33 H 3.229542 2.145963 6.159865 12.257975 3.146822 34 H 3.250984 5.040511 1.919402 8.150764 4.394057 35 H 5.092226 6.131473 3.316626 10.936889 6.147817 36 H 6.944528 8.963002 3.345285 7.701480 8.241106 37 H 6.912717 9.107614 4.065508 5.629621 8.111758 38 H 8.083633 10.306711 5.830598 3.487353 9.119207 39 H 6.614361 8.679278 4.894441 3.488307 7.477626 40 H 5.132594 7.229375 2.532394 5.639946 6.226963 41 H 4.190535 4.564301 4.939430 10.715974 4.592728 42 H 7.110800 6.237345 8.277521 14.915195 7.119314 43 H 6.700330 6.081481 7.437695 14.683027 6.966198 44 H 3.266164 3.955065 4.073607 10.944312 4.121105 45 H 2.527581 4.182785 2.756326 9.188852 3.751500 46 H 5.641513 6.970079 3.005508 9.657307 6.672237 47 H 6.642029 7.926298 3.474374 10.554387 7.748526 48 H 6.090407 6.952460 4.187071 11.338857 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391206 1.551710 0.000000 14 C 4.799091 2.544394 1.563219 0.000000 15 C 5.897948 3.918816 2.562575 1.535152 0.000000 16 C 5.462752 2.976868 2.526381 1.506942 2.481671 17 C 7.239317 4.809222 4.825225 3.916771 4.664985 18 C 6.686715 4.391032 4.274907 3.672835 4.350956 19 C 10.358903 8.947570 8.922163 8.919691 9.277962 20 C 7.392108 5.362222 5.284753 4.937131 5.489376 21 C 8.368795 6.395399 6.521789 6.142928 6.775343 22 C 9.241275 7.469255 7.585895 7.340146 7.892923 23 C 9.242789 7.657936 7.619935 7.538551 7.942940 24 C 8.368316 6.821654 6.596032 6.599900 6.886220 25 C 7.400613 5.630742 5.344967 5.240325 5.575346 26 C 3.313261 2.515617 1.525462 2.537333 2.997960 27 C 3.739371 3.584013 2.536381 3.621033 3.662621 28 C 4.396824 4.719116 3.806072 4.763636 4.651818 29 C 4.696340 5.076620 4.348426 5.118538 5.091743 30 C 4.358710 4.386319 3.844261 4.417078 4.634068 31 C 3.668595 3.103781 2.557276 3.122683 3.614828 32 H 3.131498 4.464129 5.221926 6.638114 7.639218 33 H 1.080373 2.860540 3.598404 4.874902 5.922670 34 H 4.402953 2.664278 1.930553 2.481554 3.076703 35 H 4.909630 2.738042 2.163825 1.091717 2.153292 36 H 8.162184 5.770362 5.884762 4.952557 5.661498 37 H 8.609191 6.547623 6.810472 6.305238 7.047582 38 H 10.073028 8.327176 8.544884 8.268948 8.869986 39 H 8.618437 7.278200 6.937990 7.076283 7.229313 40 H 6.860617 5.149801 4.633897 4.619328 4.804905 41 H 4.035625 3.830585 2.733479 3.865117 3.816587 42 H 5.526365 6.123577 5.431235 6.168403 6.054533 43 H 4.998979 5.062658 4.689747 5.088637 5.344819 44 H 2.720016 1.089653 2.184922 2.812923 4.225006 45 H 3.297559 1.089277 2.176728 2.737806 4.183527 46 H 6.080228 4.222731 2.784162 2.169376 1.091283 47 H 6.848248 4.710692 3.511989 2.171191 1.091842 48 H 5.884071 4.244453 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265684 1.433958 2.792189 24 C 5.542439 4.933605 3.763201 2.452100 2.418956 25 C 4.161078 3.753897 2.487164 3.717338 1.398343 26 C 3.869690 6.254436 5.761812 10.288136 6.767202 27 C 4.877259 7.243170 6.561536 10.529918 7.377564 28 C 6.126793 8.530545 7.910202 11.865512 8.754876 29 C 6.576016 8.989349 8.553838 12.909687 9.549053 30 C 5.870177 8.219174 7.962876 12.722580 9.092995 31 C 4.531499 6.861739 6.611892 11.479015 7.764489 32 H 6.786233 7.985482 7.083664 8.881488 7.164870 33 H 5.739793 7.647126 7.230565 11.274422 8.085675 34 H 2.440165 4.189441 3.174840 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820197 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184531 5.870667 4.631904 2.673274 3.401507 40 H 3.784651 4.022172 2.686876 4.590109 2.148096 41 H 4.899688 7.145388 6.290315 9.774557 6.919998 42 H 7.639165 10.054614 9.629358 13.927628 10.618843 43 H 6.510981 8.775594 8.659550 13.611219 9.864637 44 H 3.387405 5.160522 5.010288 9.858605 6.122775 45 H 2.569724 3.956274 3.547285 8.105667 4.479175 46 H 2.769323 4.791365 4.198132 8.597398 5.102151 47 H 2.685117 4.464726 4.392231 9.448131 5.588230 48 H 3.436938 5.698738 5.407189 10.257766 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070640 9.025597 7.925002 6.718401 27 C 8.702106 9.608976 9.365624 8.151579 7.069293 28 C 10.082208 10.990379 10.724509 9.489503 8.430284 29 C 10.838905 11.846030 11.706390 10.526758 9.387008 30 C 10.316526 11.422565 11.444981 10.360292 9.132848 31 C 8.963031 10.091852 10.173764 9.140343 7.882248 32 H 7.933132 8.371705 8.094776 7.336758 6.840975 33 H 9.088259 10.046483 10.107271 9.217204 8.168672 34 H 5.104761 5.995508 5.839044 4.726588 3.538838 35 H 6.797030 8.065431 8.393814 7.543031 6.170841 36 H 2.929249 4.246309 5.260325 5.271296 4.275239 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145881 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263451 9.056074 8.681114 7.414158 6.432771 42 H 11.915613 12.911996 12.743966 11.543901 10.425608 43 H 11.040875 12.198995 12.304975 11.266955 10.007020 44 H 7.076624 8.228824 8.539783 7.771854 6.543388 45 H 5.409864 6.502992 6.797832 6.086180 4.904920 46 H 6.455267 7.445000 7.325342 6.172331 4.940651 47 H 6.782673 7.941598 8.097411 7.135858 5.821776 48 H 7.837336 8.942429 8.944952 7.838038 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625833 5.612871 6.429532 7.189290 7.200364 33 H 3.166040 3.689810 4.094471 4.083582 3.606098 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762725 4.037449 4.989197 5.046320 4.094279 36 H 7.308992 8.318830 9.600983 10.029784 9.215794 37 H 8.331422 9.142339 10.508216 11.151004 10.504465 38 H 10.045921 10.630013 12.013169 12.838790 12.368840 39 H 8.148943 8.191555 9.476931 10.606748 10.581668 40 H 5.904840 6.139083 7.478008 8.484412 8.322692 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975771 4.040426 45 H 3.461014 4.488535 5.708027 6.129240 5.423523 46 H 3.319636 3.649044 4.727762 5.433467 5.217274 47 H 4.007835 4.724252 5.633808 5.956959 5.404925 48 H 2.671943 3.194764 3.927319 4.236440 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466186 0.000000 33 H 3.108855 4.161423 0.000000 34 H 4.434558 5.024658 4.982089 0.000000 35 H 2.827978 7.126649 4.779802 3.483582 0.000000 36 H 7.861023 8.796475 8.574217 5.230105 5.211527 37 H 9.129049 8.394235 9.261541 5.632531 6.806434 38 H 11.022697 9.124409 10.880918 7.017706 8.931500 39 H 9.437541 7.383259 9.494031 5.012699 8.081808 40 H 7.130671 6.480351 7.591259 2.756612 5.632989 41 H 3.363420 5.278918 4.253242 3.182830 4.521328 42 H 3.383811 7.967559 4.847927 6.933366 6.052486 43 H 2.132504 7.986106 4.103005 6.554082 4.562785 44 H 2.800207 5.158834 2.677568 3.644838 2.561071 45 H 4.099030 4.602614 3.783852 2.559402 3.028850 46 H 4.242164 7.415416 6.259512 2.653511 3.060122 47 H 4.428737 8.596354 6.840291 3.881576 2.514093 48 H 3.069375 7.887896 5.750510 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814954 10.099474 7.351508 5.456599 42 H 11.091049 12.233257 13.909947 11.582878 9.502752 43 H 9.723362 11.145005 13.113402 11.541157 9.239235 44 H 6.056177 7.087176 9.032628 8.286756 6.107808 45 H 4.864736 5.513113 7.318796 6.656050 4.598816 46 H 5.798910 6.885433 8.468956 6.399611 4.061906 47 H 5.351684 6.963053 8.869696 7.555558 5.164547 48 H 6.691899 8.110853 9.929639 8.105686 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974885 4.514109 0.000000 45 H 4.571364 7.187004 6.069618 1.770111 0.000000 46 H 3.490851 6.387166 6.050624 4.763285 4.411683 47 H 4.893542 6.870048 5.983101 4.908916 4.829181 48 H 3.557989 5.131485 4.544767 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495886029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000014 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3516 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000168 0.000000726 0.000000350 2 9 0.000000247 0.000001175 0.000000636 3 9 -0.000000317 0.000000371 -0.000000110 4 8 -0.000000098 0.000000043 -0.000000319 5 7 0.000000724 -0.000000306 0.000000425 6 7 0.000000762 -0.000000603 0.000000228 7 7 0.000001120 -0.000000436 0.000000489 8 7 -0.000000245 0.000000120 -0.000000313 9 7 -0.000000406 -0.000002195 -0.000001050 10 6 0.000000921 -0.000000754 0.000000196 11 6 0.000000781 -0.000000165 0.000000518 12 6 0.000000635 0.000000407 0.000000355 13 6 -0.000000095 0.000000143 0.000000263 14 6 -0.000000206 0.000000735 0.000000020 15 6 -0.000000729 0.000000726 -0.000000124 16 6 0.000000149 0.000000455 0.000000199 17 6 0.000000007 0.000000247 -0.000000003 18 6 -0.000000261 -0.000000094 0.000000166 19 6 -0.000000537 -0.000001646 -0.000001163 20 6 -0.000000261 -0.000000489 -0.000000493 21 6 -0.000000069 -0.000000671 -0.000000256 22 6 -0.000000249 -0.000001070 -0.000000517 23 6 -0.000000233 -0.000001434 -0.000000694 24 6 -0.000000448 -0.000001194 -0.000000768 25 6 -0.000000476 -0.000000742 -0.000000552 26 6 0.000000154 0.000000587 0.000000242 27 6 -0.000000249 0.000000393 0.000000110 28 6 -0.000000279 0.000000622 0.000000110 29 6 -0.000000013 0.000000932 0.000000392 30 6 0.000000066 0.000001169 0.000000536 31 6 0.000000290 0.000000882 0.000000406 32 1 0.000001015 -0.000001199 0.000000188 33 1 0.000000952 0.000000220 0.000000705 34 1 -0.000000174 -0.000000155 -0.000000074 35 1 0.000000030 0.000000905 0.000000444 36 1 -0.000000085 0.000000251 0.000000065 37 1 0.000000069 -0.000000533 -0.000000146 38 1 -0.000000074 -0.000001240 -0.000000542 39 1 -0.000000655 -0.000001346 -0.000000969 40 1 -0.000000497 -0.000000629 -0.000000597 41 1 -0.000000291 0.000000066 -0.000000140 42 1 -0.000000058 0.000001109 0.000000381 43 1 0.000000268 0.000001444 0.000000746 44 1 0.000000685 0.000000415 0.000000613 45 1 0.000000467 0.000000079 0.000000337 46 1 -0.000000757 0.000000576 -0.000000243 47 1 -0.000000747 0.000001084 -0.000000063 48 1 -0.000000665 0.000001019 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002195 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000047 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 19 83 DE= -4.41D-11 DEPred=-3.24D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00232 0.00294 0.00299 0.00474 0.00708 Eigenvalues --- 0.00856 0.01030 0.01340 0.01574 0.01660 Eigenvalues --- 0.01854 0.01981 0.02091 0.02126 0.02141 Eigenvalues --- 0.02178 0.02190 0.02218 0.02232 0.02237 Eigenvalues --- 0.02238 0.02245 0.02264 0.02271 0.02286 Eigenvalues --- 0.02296 0.02305 0.02336 0.02363 0.02491 Eigenvalues --- 0.02528 0.02911 0.03000 0.03502 0.04392 Eigenvalues --- 0.04817 0.04983 0.05169 0.05475 0.05549 Eigenvalues --- 0.05619 0.05987 0.06745 0.07140 0.07411 Eigenvalues --- 0.07744 0.08489 0.08559 0.09597 0.12774 Eigenvalues --- 0.15154 0.15479 0.15836 0.15979 0.15988 Eigenvalues --- 0.15998 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16025 0.16091 0.16309 0.17360 0.17656 Eigenvalues --- 0.18924 0.19559 0.21439 0.21994 0.22045 Eigenvalues --- 0.22700 0.23084 0.23315 0.23475 0.23711 Eigenvalues --- 0.24128 0.24607 0.24920 0.25003 0.25072 Eigenvalues --- 0.25365 0.25572 0.25814 0.26613 0.27396 Eigenvalues --- 0.28563 0.29513 0.29842 0.30517 0.31616 Eigenvalues --- 0.33136 0.33587 0.34244 0.34577 0.34697 Eigenvalues --- 0.34710 0.34945 0.35020 0.35344 0.35497 Eigenvalues --- 0.35539 0.35571 0.35602 0.35625 0.35731 Eigenvalues --- 0.35971 0.35997 0.36112 0.36394 0.37597 Eigenvalues --- 0.39024 0.40493 0.41308 0.42742 0.42816 Eigenvalues --- 0.43511 0.45091 0.45961 0.46117 0.46901 Eigenvalues --- 0.47107 0.47450 0.47503 0.48097 0.48340 Eigenvalues --- 0.48633 0.49539 0.50233 0.51712 0.52492 Eigenvalues --- 0.52847 0.53701 0.54295 0.55999 0.60090 Eigenvalues --- 0.66112 0.67408 1.30900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.71195495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31510725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 -0.00000 0.00000 -0.00001 -0.00001 1.27169 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 -0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55882 0.00000 0.00000 0.00001 0.00001 -1.55881 D15 2.58202 0.00000 0.00000 0.00001 0.00001 2.58204 D16 0.54244 0.00000 0.00000 0.00002 0.00002 0.54245 D17 1.55321 0.00000 0.00000 0.00002 0.00002 1.55323 D18 -0.58913 0.00000 0.00000 0.00002 0.00002 -0.58911 D19 -2.62872 0.00000 0.00000 0.00002 0.00002 -2.62870 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01304 0.00000 0.00000 0.00000 0.00000 0.01304 D29 -3.14055 -0.00000 0.00000 0.00000 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0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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=-7.471890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978131 7.926427 6.673791 2 9 0 -1.988848 10.819403 2.821673 3 9 0 2.368146 9.375475 -0.054395 4 8 0 1.084417 8.418269 4.470434 5 7 0 1.125785 11.197755 5.089105 6 7 0 2.143750 10.918683 5.934763 7 7 0 2.701437 12.623946 4.566411 8 7 0 -0.492434 7.381503 6.490008 9 7 0 3.769466 4.254669 11.989879 10 6 0 3.060369 11.797182 5.582691 11 6 0 1.479449 12.213722 4.284225 12 6 0 -0.101773 10.427962 5.116086 13 6 0 -0.055048 9.191345 4.179924 14 6 0 -1.351270 8.339414 4.374021 15 6 0 -1.369238 7.118142 3.444040 16 6 0 -1.478482 7.879642 5.803462 17 6 0 -2.193905 7.228562 8.034222 18 6 0 -0.874598 7.012627 7.765502 19 6 0 2.985453 4.722419 11.278447 20 6 0 0.120965 6.429658 8.682226 21 6 0 -0.114485 6.371206 10.060155 22 6 0 0.818228 5.809900 10.914099 23 6 0 2.013890 5.301713 10.397130 24 6 0 2.264382 5.361691 9.023634 25 6 0 1.322408 5.922173 8.177887 26 6 0 0.070073 9.649267 2.730204 27 6 0 1.179238 9.294619 1.966533 28 6 0 1.283830 9.733943 0.658677 29 6 0 0.321191 10.524501 0.058038 30 6 0 -0.790605 10.885542 0.808426 31 6 0 -0.892529 10.445721 2.114778 32 1 0 4.019164 11.848615 6.079449 33 1 0 0.823863 12.619191 3.527252 34 1 0 0.912125 7.972864 5.323127 35 1 0 -2.207681 8.975056 4.140855 36 1 0 -2.744177 7.002741 8.934825 37 1 0 -1.027565 6.781955 10.475301 38 1 0 0.628895 5.770700 11.980348 39 1 0 3.191620 4.967473 8.624423 40 1 0 1.511128 5.963288 7.112429 41 1 0 1.954120 8.677040 2.399296 42 1 0 0.441629 10.846930 -0.968926 43 1 0 -1.578958 11.502570 0.394470 44 1 0 -0.929809 11.080974 4.841723 45 1 0 -0.239748 10.104712 6.147103 46 1 0 -0.487258 6.499174 3.616926 47 1 0 -2.260353 6.514500 3.627477 48 1 0 -1.377485 7.428146 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647687 4.234243 4.799820 0.000000 5 N 5.482239 3.871090 5.596405 2.847807 0.000000 6 N 5.977744 5.174896 6.188849 3.085209 1.352505 7 N 7.665848 5.319704 5.658224 4.506848 2.188586 8 N 2.551354 5.245483 7.415393 2.764060 4.375493 9 N 9.341984 12.661356 13.162480 9.004838 10.139831 10 C 7.255117 5.837282 6.174186 4.069220 2.084599 11 C 6.630306 4.014009 5.260139 3.820496 1.343540 12 C 4.117956 2.996433 5.825985 2.421318 1.449209 13 C 4.045220 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875232 2.438870 3.849319 15 C 3.697723 3.804023 5.594876 2.960446 5.057136 16 C 1.734535 4.218262 7.165790 2.938628 4.278128 17 C 1.718370 6.332997 9.531383 4.986320 5.953868 18 C 2.540022 6.338339 8.789154 4.083019 5.355365 19 C 8.187359 11.551360 12.266429 7.976358 9.148568 20 C 3.984786 7.620187 9.489794 4.756260 6.054331 21 C 4.699643 8.700306 10.839428 6.072299 7.038834 22 C 6.072252 9.922810 11.637157 6.956671 7.940663 23 C 6.758155 10.190897 11.222986 6.760368 7.982930 24 C 6.291548 9.291981 9.926320 5.609512 7.129977 25 C 4.977346 7.977237 8.988288 4.475751 6.116453 26 C 5.273671 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654525 3.657218 28 C 7.590324 4.070281 1.346371 4.037357 4.668663 29 C 7.836052 3.613990 2.350091 4.948532 5.139288 30 C 6.924171 2.343784 3.605895 4.797233 4.700451 31 C 5.610810 1.356928 4.059894 3.683476 3.672298 32 H 8.043566 6.911483 6.816621 4.792593 3.126666 33 H 6.810133 3.412979 5.072938 4.313378 2.133313 34 H 4.118318 4.772390 5.745003 0.977321 3.240422 35 H 2.847628 2.278101 6.220824 3.355077 4.117228 36 H 2.453610 7.246244 10.609985 6.049185 6.882173 37 H 4.423347 8.706496 11.363612 6.572398 7.290220 38 H 6.768851 10.780692 12.682840 7.975960 8.785730 39 H 7.115210 9.734180 9.768852 5.796890 7.455372 40 H 4.919325 7.364935 7.983787 3.631687 5.625120 41 H 6.569767 4.507229 2.584536 2.261185 3.778255 42 H 8.867651 4.502956 2.590950 5.991512 6.106627 43 H 7.360460 2.554612 4.506179 5.763676 5.426615 44 H 4.183691 2.295775 6.144689 3.359310 2.073718 45 H 3.538513 3.824738 6.766940 2.721897 2.044207 46 H 4.193557 4.642367 5.468550 2.623274 5.181301 47 H 3.433479 4.388078 6.569959 3.939848 5.961138 48 H 4.592865 3.471895 4.882123 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433059 0.000000 9 N 9.149670 11.238032 7.628202 0.000000 10 C 1.317537 1.358380 5.739673 9.921914 0.000000 11 C 2.200613 1.319532 5.666052 11.312286 2.087780 12 C 2.439962 3.603120 3.364698 10.017239 3.477301 13 C 3.301192 4.419313 2.967039 9.999654 4.296971 14 C 4.615594 5.900734 2.476408 10.045316 5.734073 15 C 5.743596 6.938587 3.180577 10.374832 6.788863 16 C 4.730071 6.442859 1.300684 8.885559 5.999751 17 C 6.069594 8.068473 2.302822 7.749391 7.381713 18 C 5.264913 7.383029 1.381667 6.857042 6.568150 19 C 8.225394 10.371413 6.488110 1.157412 9.082924 20 C 5.638400 7.871973 2.467405 5.383559 6.859848 21 C 6.542021 8.786774 3.729543 4.825831 7.718069 22 C 7.256064 9.501097 4.874459 3.505118 8.324581 23 C 7.174952 9.385367 5.086530 2.591370 8.152611 24 C 6.358918 8.532187 4.254285 3.505622 7.340928 25 C 5.538169 7.736811 2.876149 4.827002 6.653666 26 C 4.022530 4.375437 4.426657 11.337053 4.657477 27 C 4.394851 4.490086 5.188095 11.514246 4.783103 28 C 5.475413 5.062816 6.534027 12.829535 5.626629 29 C 6.165468 5.513498 7.204906 13.912952 6.296396 30 C 5.906849 5.416536 6.681884 13.776343 6.201185 31 C 4.902547 4.865363 5.356506 12.553126 5.429389 32 H 2.098305 2.151006 6.362245 9.626191 1.081066 33 H 3.229542 2.145963 6.159865 12.257972 3.146822 34 H 3.250976 5.040518 1.919403 8.150764 4.394056 35 H 5.092224 6.131471 3.316625 10.936888 6.147815 36 H 6.944552 8.963018 3.345285 7.701481 8.241129 37 H 6.912759 9.107650 4.065511 5.629621 8.111802 38 H 8.083664 10.306739 5.830600 3.487353 9.119241 39 H 6.614318 8.679247 4.894439 3.488307 7.477586 40 H 5.132548 7.229344 2.532391 5.639946 6.226923 41 H 4.190519 4.564311 4.939430 10.715976 4.592720 42 H 7.110787 6.237346 8.277522 14.915196 7.119303 43 H 6.700323 6.081477 7.437696 14.683026 6.966189 44 H 3.266166 3.955061 4.073601 10.944303 4.121105 45 H 2.527587 4.182785 2.756320 9.188843 3.751504 46 H 5.641509 6.970088 3.005517 9.657321 6.672239 47 H 6.642027 7.926303 3.474380 10.554398 7.748527 48 H 6.090403 6.952466 4.187077 11.338868 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897955 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481671 17 C 7.239325 4.809230 4.825229 3.916771 4.664980 18 C 6.686720 4.391034 4.274909 3.672836 4.350958 19 C 10.358900 8.947563 8.922162 8.919693 9.277972 20 C 7.392110 5.362220 5.284753 4.937132 5.489382 21 C 8.368811 6.395409 6.521797 6.142931 6.775345 22 C 9.241287 7.469261 7.585901 7.340149 7.892927 23 C 9.242787 7.657930 7.619934 7.538553 7.942949 24 C 8.368301 6.821637 6.596024 6.599900 6.886232 25 C 7.400598 5.630724 5.344958 5.240325 5.575358 26 C 3.313270 2.515617 1.525463 2.537334 2.997961 27 C 3.739384 3.584012 2.536381 3.621034 3.662623 28 C 4.396836 4.719115 3.806072 4.763637 4.651820 29 C 4.696349 5.076620 4.348426 5.118539 5.091743 30 C 4.358715 4.386320 3.844262 4.417078 4.634067 31 C 3.668598 3.103782 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221923 6.638113 7.639217 33 H 1.080373 2.860538 3.598416 4.874907 5.922682 34 H 4.402960 2.664276 1.930553 2.481556 3.076709 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162194 5.770373 5.884767 4.952556 5.661492 37 H 8.609218 6.547644 6.810486 6.305242 7.047581 38 H 10.073048 8.327188 8.544893 8.268952 8.869988 39 H 8.618410 7.278174 6.937977 7.076282 7.229328 40 H 6.860589 5.149772 4.633880 4.619326 4.804922 41 H 4.035640 3.830584 2.733478 3.865118 3.816590 42 H 5.526373 6.123577 5.431235 6.168404 6.054533 43 H 4.998980 5.062659 4.689747 5.088637 5.344817 44 H 2.720009 1.089653 2.184922 2.812921 4.225003 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080238 4.222731 2.784162 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717338 1.398343 26 C 3.869691 6.254439 5.761814 10.288135 6.767203 27 C 4.877259 7.243172 6.561538 10.529918 7.377566 28 C 6.126794 8.530547 7.910204 11.865513 8.754878 29 C 6.576017 8.989351 8.553840 12.909687 9.549055 30 C 5.870178 8.219177 7.962878 12.722580 9.092996 31 C 4.531500 6.861743 6.611894 11.479014 7.764490 32 H 6.786238 7.985503 7.083676 8.881487 7.164879 33 H 5.739795 7.647129 7.230567 11.274418 8.085675 34 H 2.440167 4.189445 3.174844 7.094358 3.780339 35 H 2.120359 4.267170 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820199 2.742020 2.723897 4.581599 2.158321 38 H 6.858761 5.066110 4.644115 2.672999 3.401445 39 H 6.184530 5.870669 4.631904 2.673275 3.401508 40 H 3.784650 4.022175 2.686876 4.590108 2.148096 41 H 4.899688 7.145390 6.290317 9.774559 6.919999 42 H 7.639166 10.054616 9.629360 13.927628 10.618844 43 H 6.510983 8.775598 8.659551 13.611218 9.864638 44 H 3.387405 5.160530 5.010288 9.858596 6.122771 45 H 2.569725 3.956285 3.547287 8.105658 4.479172 46 H 2.769324 4.791362 4.198136 8.597411 5.102159 47 H 2.685116 4.464717 4.392232 9.448141 5.588234 48 H 3.436938 5.698733 5.407191 10.257776 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031683 9.070646 9.025597 7.924996 6.718394 27 C 8.702114 9.608982 9.365625 8.151573 7.069287 28 C 10.082216 10.990386 10.724510 9.489498 8.430279 29 C 10.838913 11.846036 11.706391 10.526753 9.387002 30 C 10.316533 11.422570 11.444981 10.360286 9.132842 31 C 8.963038 10.091858 10.173763 9.140337 7.882241 32 H 7.933164 8.371733 8.094778 7.336735 6.840954 33 H 9.088270 10.046491 10.107269 9.217192 8.168660 34 H 5.104769 5.995515 5.839044 4.726582 3.538830 35 H 6.797030 8.065431 8.393813 7.543029 6.170839 36 H 2.929246 4.246308 5.260327 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263460 9.056082 8.681115 7.414153 6.432765 42 H 11.915620 12.912002 12.743967 11.543897 10.425603 43 H 11.040881 12.199000 12.304975 11.266949 10.007015 44 H 7.076631 8.228828 8.539777 7.771837 6.543371 45 H 5.409874 6.502998 6.797825 6.086161 4.904900 46 H 6.455272 7.445007 7.325355 6.172348 4.940667 47 H 6.782671 7.941598 8.097420 7.135874 5.821792 48 H 7.837339 8.942434 8.944961 7.838050 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612857 6.429515 7.189275 7.200352 33 H 3.166060 3.689839 4.094501 4.083607 3.606114 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989200 5.046322 4.094282 36 H 7.308995 8.318833 9.600985 10.029787 9.215798 37 H 8.331435 9.142352 10.508229 11.151016 10.504477 38 H 10.045931 10.630023 12.013179 12.838800 12.368849 39 H 8.148931 8.191544 9.476920 10.606738 10.581658 40 H 5.904826 6.139069 7.477996 8.484401 8.322681 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920626 4.975772 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649044 4.727761 5.433465 5.217271 47 H 4.007836 4.724255 5.633810 5.956961 5.404925 48 H 2.671945 3.194769 3.927323 4.236441 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108867 4.161423 0.000000 34 H 4.434558 5.024655 4.982099 0.000000 35 H 2.827980 7.126647 4.779800 3.483583 0.000000 36 H 7.861027 8.796502 8.574221 5.230109 5.211526 37 H 9.129062 8.394286 9.261560 5.632544 6.806436 38 H 11.022705 9.124450 10.880932 7.017716 8.931501 39 H 9.437530 7.383214 9.494010 5.012687 8.081804 40 H 7.130659 6.480307 7.591237 2.756592 5.632986 41 H 3.363420 5.278904 4.253271 3.182830 4.521330 42 H 3.383811 7.967542 4.847951 6.933366 6.052489 43 H 2.132504 7.986095 4.103013 6.554082 4.562787 44 H 2.800208 5.158835 2.677557 3.644835 2.561067 45 H 4.099031 4.602619 3.783846 2.559399 3.028848 46 H 4.242161 7.415415 6.259528 2.653518 3.060121 47 H 4.428736 8.596353 6.840299 3.881581 2.514094 48 H 3.069373 7.887894 5.750524 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814967 10.099485 7.351497 5.456585 42 H 11.091052 12.233270 13.909957 11.582868 9.502742 43 H 9.723366 11.145017 13.113410 11.541146 9.239224 44 H 6.056187 7.087194 9.032638 8.286731 6.107782 45 H 4.864749 5.513136 7.318808 6.656022 4.598784 46 H 5.798905 6.885433 8.468961 6.399632 4.061928 47 H 5.351673 6.963044 8.869692 7.555579 5.164570 48 H 6.691893 8.110853 9.929643 8.105702 5.719927 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514111 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490853 6.387164 6.050620 4.763283 4.411684 47 H 4.893546 6.870050 5.983099 4.908913 4.829181 48 H 3.557995 5.131486 4.544764 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492549104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000001 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000104 0.000000764 0.000000262 2 9 0.000000299 0.000001137 0.000000665 3 9 -0.000000403 0.000000408 -0.000000060 4 8 -0.000000162 -0.000000011 -0.000000158 5 7 0.000000574 -0.000000359 0.000000384 6 7 0.000000769 -0.000000478 0.000000368 7 7 0.000001170 -0.000000632 0.000000495 8 7 -0.000000238 -0.000000023 -0.000000073 9 7 -0.000000342 -0.000002211 -0.000001026 10 6 0.000000938 -0.000000696 0.000000172 11 6 0.000000987 0.000000011 0.000000475 12 6 0.000000475 0.000000208 0.000000408 13 6 0.000000077 0.000000330 0.000000223 14 6 -0.000000200 0.000000633 0.000000104 15 6 -0.000000632 0.000000801 -0.000000089 16 6 -0.000000085 0.000000481 0.000000170 17 6 0.000000014 0.000000271 0.000000055 18 6 -0.000000163 -0.000000021 -0.000000192 19 6 -0.000000757 -0.000001569 -0.000001286 20 6 -0.000000253 -0.000000493 -0.000000428 21 6 -0.000000051 -0.000000687 -0.000000252 22 6 0.000000009 -0.000001139 -0.000000559 23 6 -0.000000271 -0.000001410 -0.000000644 24 6 -0.000000543 -0.000001211 -0.000000651 25 6 -0.000000386 -0.000000805 -0.000000561 26 6 0.000000073 0.000000526 0.000000243 27 6 -0.000000198 0.000000388 0.000000046 28 6 -0.000000186 0.000000590 0.000000076 29 6 -0.000000036 0.000000942 0.000000384 30 6 0.000000140 0.000001148 0.000000508 31 6 0.000000188 0.000000939 0.000000455 32 1 0.000000962 -0.000001157 0.000000174 33 1 0.000000922 0.000000179 0.000000620 34 1 -0.000000171 -0.000000148 -0.000000151 35 1 -0.000000029 0.000000945 0.000000379 36 1 -0.000000058 0.000000257 0.000000086 37 1 0.000000068 -0.000000453 -0.000000146 38 1 -0.000000045 -0.000001185 -0.000000555 39 1 -0.000000689 -0.000001396 -0.000000973 40 1 -0.000000558 -0.000000660 -0.000000586 41 1 -0.000000294 0.000000079 -0.000000142 42 1 -0.000000066 0.000001105 0.000000400 43 1 0.000000265 0.000001436 0.000000745 44 1 0.000000672 0.000000454 0.000000615 45 1 0.000000523 0.000000056 0.000000330 46 1 -0.000000781 0.000000566 -0.000000261 47 1 -0.000000766 0.000001068 -0.000000062 48 1 -0.000000655 0.000001023 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000626 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 0.000000071 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 19 84 DE= 1.73D-11 DEPred=-7.47D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00221 0.00261 0.00330 0.00467 0.00627 Eigenvalues --- 0.00860 0.01031 0.01339 0.01521 0.01662 Eigenvalues --- 0.01853 0.01988 0.02113 0.02126 0.02140 Eigenvalues --- 0.02178 0.02190 0.02217 0.02232 0.02237 Eigenvalues --- 0.02244 0.02246 0.02265 0.02279 0.02291 Eigenvalues --- 0.02299 0.02305 0.02316 0.02357 0.02485 Eigenvalues --- 0.02524 0.02908 0.03103 0.03504 0.04384 Eigenvalues --- 0.04822 0.05032 0.05181 0.05482 0.05544 Eigenvalues --- 0.05615 0.05998 0.06747 0.07138 0.07218 Eigenvalues --- 0.07597 0.08551 0.08728 0.09578 0.12713 Eigenvalues --- 0.15095 0.15634 0.15832 0.15978 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16025 0.16099 0.16305 0.17398 0.17632 Eigenvalues --- 0.18948 0.19551 0.21260 0.22020 0.22153 Eigenvalues --- 0.22581 0.23076 0.23386 0.23531 0.23716 Eigenvalues --- 0.24112 0.24596 0.24891 0.25002 0.25060 Eigenvalues --- 0.25363 0.25439 0.25812 0.27085 0.27436 Eigenvalues --- 0.28625 0.29525 0.29809 0.30486 0.31652 Eigenvalues --- 0.33125 0.33752 0.34196 0.34571 0.34671 Eigenvalues --- 0.34712 0.35015 0.35061 0.35401 0.35494 Eigenvalues --- 0.35553 0.35570 0.35603 0.35638 0.35727 Eigenvalues --- 0.35993 0.36029 0.36131 0.36364 0.37541 Eigenvalues --- 0.39503 0.40811 0.41290 0.42637 0.42871 Eigenvalues --- 0.43502 0.45074 0.45991 0.46119 0.46871 Eigenvalues --- 0.47213 0.47454 0.47595 0.48073 0.48318 Eigenvalues --- 0.48620 0.49511 0.50670 0.51797 0.52675 Eigenvalues --- 0.52834 0.53775 0.54491 0.55976 0.60124 Eigenvalues --- 0.66265 0.67401 1.31179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.16015073D-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= 2.21172435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93230 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00001 -0.00001 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00001 -0.00001 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.514301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978115 7.926466 6.673801 2 9 0 -1.988865 10.819379 2.821661 3 9 0 2.368163 9.375508 -0.054384 4 8 0 1.084422 8.418291 4.470444 5 7 0 1.125754 11.197766 5.089120 6 7 0 2.143687 10.918721 5.934827 7 7 0 2.701432 12.623930 4.566432 8 7 0 -0.492433 7.381486 6.489997 9 7 0 3.769465 4.254634 11.989858 10 6 0 3.060321 11.797203 5.582757 11 6 0 1.479454 12.213701 4.284215 12 6 0 -0.101802 10.427967 5.116080 13 6 0 -0.055052 9.191350 4.179922 14 6 0 -1.351264 8.339401 4.374012 15 6 0 -1.369206 7.118125 3.444036 16 6 0 -1.478478 7.879636 5.803455 17 6 0 -2.193889 7.228604 8.034232 18 6 0 -0.874589 7.012636 7.765499 19 6 0 2.985453 4.722391 11.278429 20 6 0 0.120972 6.429659 8.682220 21 6 0 -0.114439 6.371280 10.060158 22 6 0 0.818273 5.809966 10.914099 23 6 0 2.013892 5.301694 10.397116 24 6 0 2.264344 5.361597 9.023610 25 6 0 1.322373 5.922090 8.177867 26 6 0 0.070071 9.649269 2.730202 27 6 0 1.179245 9.294636 1.966536 28 6 0 1.283838 9.733962 0.658682 29 6 0 0.321193 10.524508 0.058037 30 6 0 -0.790612 10.885534 0.808420 31 6 0 -0.892538 10.445712 2.114771 32 1 0 4.019098 11.848654 6.079550 33 1 0 0.823899 12.619143 3.527200 34 1 0 0.912124 7.972872 5.323129 35 1 0 -2.207682 8.975029 4.140835 36 1 0 -2.744153 7.002807 8.934846 37 1 0 -1.027485 6.782097 10.475313 38 1 0 0.628972 5.770826 11.980356 39 1 0 3.191549 4.967311 8.624388 40 1 0 1.511060 5.963148 7.112400 41 1 0 1.954133 8.677067 2.399303 42 1 0 0.441631 10.846939 -0.968926 43 1 0 -1.578971 11.502552 0.394459 44 1 0 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6.332977 9.531382 4.986308 5.953820 18 C 2.540022 6.338331 8.789152 4.083012 5.355343 19 C 8.187359 11.551364 12.266426 7.976356 9.148580 20 C 3.984786 7.620184 9.489792 4.756254 6.054321 21 C 4.699645 8.700281 10.839404 6.072267 7.038769 22 C 6.072254 9.922792 11.637134 6.956643 7.940612 23 C 6.758154 10.190899 11.222982 6.760365 7.982937 24 C 6.291545 9.292004 9.926341 5.609538 7.130040 25 C 4.977343 7.977260 8.988311 4.475782 6.116517 26 C 5.273657 2.369965 3.620787 2.360648 3.012773 27 C 6.427587 3.618424 2.346101 2.654529 3.657225 28 C 7.590318 4.070281 1.346371 4.037361 4.668671 29 C 7.836044 3.613990 2.350091 4.948535 5.139298 30 C 6.924156 2.343784 3.605894 4.797235 4.700461 31 C 5.610792 1.356927 4.059895 3.683477 3.672307 32 H 8.043487 6.911502 6.816684 4.792592 3.126667 33 H 6.810112 3.413001 5.072836 4.313321 2.133312 34 H 4.118305 4.772387 5.745005 0.977321 3.240423 35 H 2.847625 2.278097 6.220820 3.355078 4.117232 36 H 2.453611 7.246220 10.609983 6.049171 6.882113 37 H 4.423351 8.706451 11.363571 6.572347 7.290106 38 H 6.768855 10.780661 12.682803 7.975919 8.785648 39 H 7.115206 9.734220 9.768892 5.796939 7.455482 40 H 4.919318 7.364978 7.983835 3.631760 5.625242 41 H 6.569765 4.507229 2.584535 2.261191 3.778260 42 H 8.867643 4.502956 2.590950 5.991515 6.106637 43 H 7.360443 2.554613 4.506179 5.763678 5.426626 44 H 4.183652 2.295765 6.144680 3.359309 2.073720 45 H 3.538452 3.824726 6.766943 2.721900 2.044204 46 H 4.193584 4.642373 5.468563 2.623278 5.181300 47 H 3.433530 4.388075 6.569958 3.939850 5.961136 48 H 4.592894 3.471901 4.882117 3.367053 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446276 6.433047 0.000000 9 N 9.149678 11.238019 7.628201 0.000000 10 C 1.317537 1.358380 5.739660 9.921904 0.000000 11 C 2.200613 1.319532 5.666049 11.312287 2.087780 12 C 2.439960 3.603122 3.364712 10.017264 3.477300 13 C 3.301205 4.419299 2.967045 9.999660 4.296972 14 C 4.615595 5.900726 2.476405 10.045312 5.734069 15 C 5.743603 6.938570 3.180561 10.374805 6.788859 16 C 4.730050 6.442841 1.300684 8.885558 5.999728 17 C 6.069516 8.068417 2.302822 7.749391 7.381636 18 C 5.264870 7.382993 1.381666 6.857042 6.568102 19 C 8.225397 10.371398 6.488109 1.157412 9.082909 20 C 5.638371 7.871943 2.467404 5.383559 6.859809 21 C 6.541919 8.786683 3.729537 4.825831 7.717957 22 C 7.255980 9.501014 4.874454 3.505117 8.324481 23 C 7.174947 9.385347 5.086529 2.591370 8.152589 24 C 6.358991 8.532232 4.254288 3.505622 7.340986 25 C 5.538240 7.736855 2.876154 4.827002 6.653721 26 C 4.022562 4.375432 4.426659 11.337056 4.657498 27 C 4.394898 4.490068 5.188096 11.514245 4.783131 28 C 5.475463 5.062805 6.534027 12.829533 5.626666 29 C 6.165512 5.513504 7.204906 13.912952 6.296436 30 C 5.906882 5.416553 6.681884 13.776345 6.201220 31 C 4.902573 4.865377 5.356507 12.553129 5.429415 32 H 2.098306 2.151005 6.362230 9.626173 1.081065 33 H 3.229542 2.145963 6.159866 12.257975 3.146822 34 H 3.250992 5.040492 1.919401 8.150765 4.394049 35 H 5.092225 6.131477 3.316628 10.936891 6.147818 36 H 6.944456 8.962949 3.345284 7.701478 8.241035 37 H 6.912597 9.107509 4.065500 5.629622 8.111630 38 H 8.083539 10.306619 5.830593 3.487352 9.119098 39 H 6.614457 8.679346 4.894445 3.488306 7.477711 40 H 5.132699 7.229451 2.532401 5.639947 6.227055 41 H 4.190569 4.564278 4.939433 10.715973 4.592742 42 H 7.110833 6.237354 8.277522 14.915195 7.119346 43 H 6.700351 6.081504 7.437696 14.683029 6.966225 44 H 3.266160 3.955074 4.073624 10.944336 4.121106 45 H 2.527569 4.182785 2.756340 9.188877 3.751493 46 H 5.641522 6.970065 3.005494 9.657284 6.672236 47 H 6.642030 7.926290 3.474367 10.554373 7.748522 48 H 6.090415 6.952450 4.187061 11.338838 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526106 0.000000 13 C 3.391193 1.551709 0.000000 14 C 4.799086 2.544392 1.563219 0.000000 15 C 5.897936 3.918813 2.562575 1.535152 0.000000 16 C 5.462743 2.976863 2.526379 1.506941 2.481671 17 C 7.239286 4.809196 4.825215 3.916771 4.664998 18 C 6.686698 4.391026 4.274904 3.672834 4.350956 19 C 10.358899 8.947586 8.922167 8.919689 9.277947 20 C 7.392095 5.362225 5.284753 4.937130 5.489370 21 C 8.368745 6.395372 6.521771 6.142922 6.775344 22 C 9.241231 7.469237 7.585881 7.340141 7.892920 23 C 9.242782 7.657949 7.619938 7.538549 7.942927 24 C 8.368348 6.821697 6.596054 6.599901 6.886198 25 C 7.400646 5.630785 5.344991 5.240328 5.575325 26 C 3.313250 2.515616 1.525462 2.537333 2.997961 27 C 3.739345 3.584013 2.536382 3.621035 3.662623 28 C 4.396800 4.719114 3.806072 4.763637 4.651821 29 C 4.696330 5.076617 4.348425 5.118540 5.091747 30 C 4.358712 4.386315 3.844260 4.417078 4.634071 31 C 3.668598 3.103777 2.557274 3.122683 3.614829 32 H 3.131498 4.464128 5.221930 6.638110 7.639218 33 H 1.080374 2.860544 3.598384 4.874897 5.922653 34 H 4.402935 2.664284 1.930555 2.481551 3.076694 35 H 4.909635 2.738040 2.163825 1.091717 2.153291 36 H 8.162147 5.770330 5.884750 4.952557 5.661516 37 H 8.609109 6.547567 6.810439 6.305228 7.047591 38 H 10.072961 8.327141 8.544861 8.268941 8.869988 39 H 8.618500 7.278266 6.938026 7.076287 7.229283 40 H 6.860688 5.149877 4.633943 4.619334 4.804873 41 H 4.035590 3.830587 2.733481 3.865120 3.816589 42 H 5.526355 6.123574 5.431234 6.168404 6.054537 43 H 4.998989 5.062654 4.689745 5.088636 5.344822 44 H 2.720027 1.089653 2.184922 2.812927 4.225007 45 H 3.297563 1.089277 2.176728 2.737802 4.183523 46 H 6.080213 4.222732 2.784166 2.169377 1.091283 47 H 6.848240 4.710690 3.511989 2.171191 1.091842 48 H 5.884058 4.244449 2.834366 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717549 3.027126 2.500925 3.716497 1.399121 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542440 4.933602 3.763200 2.452099 2.418956 25 C 4.161080 3.753893 2.487164 3.717337 1.398343 26 C 3.869688 6.254428 5.761808 10.288137 6.767200 27 C 4.877259 7.243166 6.561534 10.529917 7.377564 28 C 6.126793 8.530541 7.910200 11.865511 8.754875 29 C 6.576015 8.989344 8.553836 12.909687 9.549053 30 C 5.870175 8.219166 7.962873 12.722582 9.092994 31 C 4.531496 6.861728 6.611888 11.479017 7.764488 32 H 6.786212 7.985415 7.083620 8.881463 7.164830 33 H 5.739791 7.647110 7.230558 11.274421 8.085670 34 H 2.440161 4.189431 3.174834 7.094358 3.780334 35 H 2.120360 4.267169 4.332011 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597049 2.932790 37 H 4.820192 2.742033 2.723897 4.581599 2.158321 38 H 6.858756 5.066118 4.644115 2.672999 3.401445 39 H 6.184534 5.870662 4.631903 2.673274 3.401507 40 H 3.784654 4.022164 2.686873 4.590110 2.148095 41 H 4.899690 7.145388 6.290315 9.774557 6.919998 42 H 7.639165 10.054609 9.629356 13.927628 10.618842 43 H 6.510979 8.775585 8.659546 13.611221 9.864635 44 H 3.387409 5.160506 5.010291 9.858627 6.122786 45 H 2.569716 3.956240 3.547278 8.105690 4.479182 46 H 2.769322 4.791377 4.198128 8.597376 5.102140 47 H 2.685122 4.464752 4.392238 9.448119 5.588229 48 H 3.436938 5.698750 5.407187 10.257748 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398254 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031657 9.070624 9.025598 7.925021 6.718421 27 C 8.702089 9.608960 9.365623 8.151597 7.069312 28 C 10.082190 10.990362 10.724508 9.489520 8.430302 29 C 10.838888 11.846015 11.706390 10.526774 9.387025 30 C 10.316509 11.422550 11.444982 10.360308 9.132865 31 C 8.963013 10.091837 10.173765 9.140360 7.882266 32 H 7.933032 8.371613 8.094746 7.336796 6.841010 33 H 9.088224 10.046452 10.107269 9.217233 8.168702 34 H 5.104741 5.995492 5.839044 4.726607 3.538861 35 H 6.797026 8.065429 8.393815 7.543037 6.170847 36 H 2.929257 4.246315 5.260324 5.271289 4.275231 37 H 1.083871 2.131759 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155165 3.403566 3.868154 39 H 3.868091 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140566 1.082824 41 H 8.263435 9.056059 8.681114 7.414177 6.432792 42 H 11.915596 12.911981 12.743966 11.543918 10.425625 43 H 11.040858 12.198981 12.304976 11.266971 10.007037 44 H 7.076607 8.228816 8.539803 7.771900 6.543434 45 H 5.409837 6.502977 6.797852 6.086232 4.904973 46 H 6.455264 7.444992 7.325323 6.172301 4.940622 47 H 6.782689 7.941607 8.097401 7.135831 5.821749 48 H 7.837335 8.942423 8.944937 7.838015 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374707 2.713557 2.389457 1.382167 32 H 5.625855 5.612901 6.429570 7.189331 7.200397 33 H 3.166009 3.689755 4.094411 4.083539 3.606079 34 H 3.200411 3.617337 4.999667 5.880581 5.636090 35 H 2.762724 4.037449 4.989196 5.046318 4.094277 36 H 7.308982 8.318826 9.600979 10.029778 9.215785 37 H 8.331389 9.142308 10.508185 11.150973 10.504434 38 H 10.045897 10.629987 12.013143 12.838766 12.368816 39 H 8.148975 8.191587 9.476961 10.606779 10.581698 40 H 5.904879 6.139123 7.478044 8.484446 8.322725 41 H 2.145778 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407299 3.867050 3.375411 2.163416 1.083321 44 H 2.740078 3.988209 4.920616 4.975759 4.040414 45 H 3.461013 4.488538 5.708028 6.129238 5.423518 46 H 3.319643 3.649053 4.727773 5.433478 5.217283 47 H 4.007833 4.724253 5.633808 5.956960 5.404924 48 H 2.671940 3.194761 3.927318 4.236442 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466211 0.000000 33 H 3.108844 4.161423 0.000000 34 H 4.434557 5.024654 4.982066 0.000000 35 H 2.827975 7.126649 4.779811 3.483580 0.000000 36 H 7.861011 8.796392 8.574197 5.230094 5.211526 37 H 9.129017 8.394089 9.261480 5.632498 6.806426 38 H 11.022673 9.124279 10.880868 7.017682 8.931496 39 H 9.437572 7.383354 9.494084 5.012733 8.081816 40 H 7.130705 6.480449 7.591319 2.756666 5.632999 41 H 3.363421 5.278945 4.253180 3.182834 4.521330 42 H 3.383811 7.967604 4.847884 6.933367 6.052484 43 H 2.132504 7.986139 4.103002 6.554081 4.562782 44 H 2.800197 5.158834 2.677587 3.644845 2.561075 45 H 4.099025 4.602605 3.783862 2.559414 3.028844 46 H 4.242170 7.415418 6.259490 2.653503 3.060122 47 H 4.428734 8.596352 6.840279 3.881571 2.514091 48 H 3.069376 7.887902 5.750488 3.754518 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317046 0.000000 38 H 4.708596 2.455946 0.000000 39 H 6.282689 4.951729 4.298251 0.000000 40 H 4.744369 4.292327 4.950966 2.470191 0.000000 41 H 8.221336 8.814925 10.099449 7.351543 5.456643 42 H 11.091044 12.233227 13.909922 11.582908 9.502785 43 H 9.723351 11.144974 13.113379 11.541186 9.239265 44 H 6.056155 7.087133 9.032604 8.286822 6.107880 45 H 4.864695 5.513052 7.318763 6.656126 4.598901 46 H 5.798926 6.885439 8.468953 6.399572 4.061862 47 H 5.351717 6.963085 8.869714 7.555516 5.164498 48 H 6.691916 8.110858 9.929637 8.105657 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478992 5.974872 4.514097 0.000000 45 H 4.571371 7.187002 6.069611 1.770112 0.000000 46 H 3.490861 6.387178 6.050632 4.763290 4.411684 47 H 4.893545 6.870049 5.983098 4.908918 4.829177 48 H 3.557984 5.131488 4.544771 4.417726 4.745064 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298972 0.0724518 0.0654896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4504609877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000011 0.000022 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2838. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2057 718. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 5 cycles NFock= 5 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 -0.000000382 0.000000598 0.000000355 2 9 -0.000000137 0.000001349 0.000000671 3 9 -0.000000601 0.000000436 0.000000103 4 8 -0.000000326 0.000000496 -0.000000689 5 7 0.000000666 -0.000001544 0.000000926 6 7 0.000000466 -0.000000578 -0.000000081 7 7 0.000001248 -0.000000654 0.000000813 8 7 0.000000031 -0.000000016 -0.000000574 9 7 -0.000000235 -0.000002294 -0.000000896 10 6 0.000001252 -0.000000113 -0.000000128 11 6 0.000000561 0.000000226 0.000000273 12 6 0.000001048 0.000001731 0.000000430 13 6 0.000000003 -0.000000980 0.000000791 14 6 -0.000000151 0.000001064 -0.000000362 15 6 -0.000001036 0.000000297 -0.000000377 16 6 0.000000060 0.000000849 0.000000529 17 6 0.000000397 0.000000207 0.000000142 18 6 -0.000000528 -0.000000022 0.000000435 19 6 -0.000000738 -0.000001540 -0.000001353 20 6 -0.000000363 -0.000000484 -0.000000835 21 6 -0.000000000 -0.000000676 0.000000099 22 6 -0.000000865 -0.000000853 -0.000000337 23 6 0.000000135 -0.000001595 -0.000000699 24 6 -0.000000383 -0.000001163 -0.000001061 25 6 -0.000000516 -0.000000734 -0.000000572 26 6 0.000000653 0.000000628 0.000000019 27 6 -0.000000645 0.000000436 0.000000472 28 6 0.000000091 0.000000675 -0.000000583 29 6 -0.000000022 0.000000808 0.000000723 30 6 -0.000000178 0.000001228 0.000000643 31 6 0.000000695 0.000000829 -0.000000170 32 1 0.000000965 -0.000001379 0.000000255 33 1 0.000000968 0.000000179 0.000000698 34 1 -0.000000169 -0.000000200 0.000000034 35 1 0.000000147 0.000000708 0.000000621 36 1 -0.000000203 0.000000205 0.000000018 37 1 0.000000086 -0.000000563 -0.000000141 38 1 -0.000000119 -0.000001250 -0.000000551 39 1 -0.000000591 -0.000001327 -0.000001018 40 1 -0.000000397 -0.000000643 -0.000000578 41 1 -0.000000289 0.000000008 -0.000000003 42 1 0.000000014 0.000001097 0.000000326 43 1 0.000000268 0.000001455 0.000000766 44 1 0.000000737 0.000000209 0.000000843 45 1 0.000000318 0.000000046 0.000000224 46 1 -0.000000656 0.000000652 -0.000000173 47 1 -0.000000612 0.000001191 -0.000000057 48 1 -0.000000670 0.000001003 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002294 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000835 RMS 0.000000182 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 19 85 DE= 7.41D-11 DEPred=-5.51D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00281 0.00297 0.00464 0.00658 Eigenvalues --- 0.00857 0.01033 0.01330 0.01546 0.01659 Eigenvalues --- 0.01854 0.01984 0.02112 0.02126 0.02144 Eigenvalues --- 0.02178 0.02190 0.02218 0.02232 0.02238 Eigenvalues --- 0.02241 0.02245 0.02264 0.02274 0.02286 Eigenvalues --- 0.02297 0.02305 0.02323 0.02357 0.02490 Eigenvalues --- 0.02526 0.02905 0.03006 0.03492 0.04392 Eigenvalues --- 0.04837 0.04992 0.05173 0.05476 0.05546 Eigenvalues --- 0.05616 0.06001 0.06752 0.07137 0.07421 Eigenvalues --- 0.07579 0.08551 0.08578 0.09608 0.12785 Eigenvalues --- 0.15049 0.15553 0.15805 0.15982 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16025 0.16090 0.16263 0.17360 0.17563 Eigenvalues --- 0.18922 0.19527 0.21527 0.22017 0.22051 Eigenvalues --- 0.22659 0.23089 0.23347 0.23463 0.23716 Eigenvalues --- 0.24121 0.24617 0.24916 0.25004 0.25050 Eigenvalues --- 0.25318 0.25803 0.25813 0.26735 0.27319 Eigenvalues --- 0.28510 0.29513 0.29744 0.30571 0.31487 Eigenvalues --- 0.33134 0.33627 0.34235 0.34563 0.34666 Eigenvalues --- 0.34713 0.34981 0.35008 0.35396 0.35495 Eigenvalues --- 0.35544 0.35574 0.35601 0.35631 0.35723 Eigenvalues --- 0.35973 0.35997 0.36119 0.36360 0.37769 Eigenvalues --- 0.39234 0.40462 0.41094 0.42786 0.42825 Eigenvalues --- 0.43517 0.45194 0.45889 0.46117 0.46911 Eigenvalues --- 0.47141 0.47499 0.47518 0.48080 0.48287 Eigenvalues --- 0.48611 0.49327 0.50326 0.51566 0.52468 Eigenvalues --- 0.52843 0.53758 0.54524 0.56070 0.60111 Eigenvalues --- 0.66730 0.67545 1.31015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.54749295D-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: 0.48852 0.51148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 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0.00000 0.00000 -0.00028 D98 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.12677 -0.00000 -0.00000 -0.00000 -0.00000 -3.12677 D102 0.01497 -0.00000 -0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01156 0.00000 0.00000 0.00000 0.00000 -0.01156 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00059 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 0.00000 -0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.996094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926455 6.673802 2 9 0 -1.988859 10.819387 2.821659 3 9 0 2.368161 9.375487 -0.054383 4 8 0 1.084420 8.418286 4.470443 5 7 0 1.125768 11.197766 5.089109 6 7 0 2.143717 10.918712 5.934791 7 7 0 2.701429 12.623947 4.566416 8 7 0 -0.492434 7.381498 6.490006 9 7 0 3.769464 4.254634 11.989860 10 6 0 3.060342 11.797204 5.582720 11 6 0 1.479447 12.213718 4.284216 12 6 0 -0.101789 10.427971 5.116082 13 6 0 -0.055051 9.191351 4.179925 14 6 0 -1.351268 8.339410 4.374020 15 6 0 -1.369220 7.118133 3.444045 16 6 0 -1.478480 7.879646 5.803463 17 6 0 -2.193896 7.228590 8.034232 18 6 0 -0.874594 7.012635 7.765504 19 6 0 2.985452 4.722392 11.278431 20 6 0 0.120968 6.429658 8.682224 21 6 0 -0.114462 6.371238 10.060158 22 6 0 0.818250 5.809924 10.914097 23 6 0 2.013890 5.301695 10.397119 24 6 0 2.264362 5.361640 9.023618 25 6 0 1.322390 5.922132 8.177875 26 6 0 0.070072 9.649268 2.730204 27 6 0 1.179244 9.294627 1.966539 28 6 0 1.283838 9.733948 0.658683 29 6 0 0.321196 10.524497 0.058036 30 6 0 -0.790607 10.885530 0.808418 31 6 0 -0.892533 10.445713 2.114770 32 1 0 4.019128 11.848648 6.079495 33 1 0 0.823876 12.619170 3.527221 34 1 0 0.912125 7.972874 5.323133 35 1 0 -2.207682 8.975043 4.140846 36 1 0 -2.744164 7.002780 8.934840 37 1 0 -1.027524 6.782020 10.475309 38 1 0 0.628933 5.770749 11.980350 39 1 0 3.191583 4.967389 8.624400 40 1 0 1.511093 5.963222 7.112413 41 1 0 1.954129 8.677056 2.399308 42 1 0 0.441636 10.846924 -0.968928 43 1 0 -1.578963 11.502550 0.394456 44 1 0 -0.929825 11.080979 4.841710 45 1 0 -0.239770 10.104725 6.147099 46 1 0 -0.487236 6.499173 3.616939 47 1 0 -2.260331 6.514484 3.627480 48 1 0 -1.377464 7.428132 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917998 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647681 4.234243 4.799821 0.000000 5 N 5.482212 3.871098 5.596405 2.847801 0.000000 6 N 5.977707 5.174905 6.188871 3.085216 1.352506 7 N 7.665821 5.319720 5.658211 4.506831 2.188586 8 N 2.551354 5.245487 7.415391 2.764060 4.375499 9 N 9.341984 12.661365 13.162468 9.004837 10.139851 10 C 7.255082 5.837295 6.174201 4.069216 2.084599 11 C 6.630285 4.014023 5.260115 3.820476 1.343540 12 C 4.117933 2.996434 5.825984 2.421317 1.449209 13 C 4.045211 2.869669 4.882134 1.407275 2.499330 14 C 2.847137 2.994433 5.875233 2.438871 3.849319 15 C 3.697740 3.804024 5.594878 2.960446 5.057134 16 C 1.734534 4.218260 7.165790 2.938627 4.278123 17 C 1.718370 6.332992 9.531381 4.986314 5.953846 18 C 2.540022 6.338340 8.789150 4.083015 5.355358 19 C 8.187359 11.551368 12.266418 7.976356 9.148585 20 C 3.984786 7.620191 9.489788 4.756256 6.054333 21 C 4.699644 8.700302 10.839412 6.072284 7.038812 22 C 6.072253 9.922809 11.637140 6.956657 7.940649 23 C 6.758154 10.190904 11.222976 6.760366 7.982944 24 C 6.291546 9.291996 9.926321 5.609523 7.130016 25 C 4.977344 7.977251 8.988291 4.475765 6.116491 26 C 5.273665 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657218 28 C 7.590323 4.070281 1.346371 4.037357 4.668664 29 C 7.836050 3.613990 2.350091 4.948532 5.139292 30 C 6.924166 2.343784 3.605895 4.797233 4.700457 31 C 5.610803 1.356928 4.059894 3.683476 3.672304 32 H 8.043526 6.911496 6.816647 4.792593 3.126666 33 H 6.810121 3.412992 5.072887 4.313350 2.133313 34 H 4.118311 4.772390 5.745001 0.977321 3.240423 35 H 2.847627 2.278101 6.220824 3.355078 4.117231 36 H 2.453610 7.246237 10.609983 6.049177 6.882146 37 H 4.423350 8.706484 11.363590 6.572373 7.290174 38 H 6.768853 10.780686 12.682817 7.975940 8.785702 39 H 7.115207 9.734201 9.768860 5.796912 7.455433 40 H 4.919321 7.364956 7.983802 3.631721 5.625184 41 H 6.569765 4.507229 2.584536 2.261185 3.778253 42 H 8.867650 4.502956 2.590950 5.991512 6.106631 43 H 7.360455 2.554612 4.506179 5.763676 5.426622 44 H 4.183671 2.295776 6.144685 3.359310 2.073719 45 H 3.538482 3.824736 6.766940 2.721898 2.044206 46 H 4.193574 4.642368 5.468554 2.623273 5.181297 47 H 3.433506 4.388079 6.569961 3.939848 5.961137 48 H 4.592880 3.471896 4.882125 3.367059 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446283 6.433058 0.000000 9 N 9.149690 11.238043 7.628201 0.000000 10 C 1.317537 1.358380 5.739673 9.921928 0.000000 11 C 2.200613 1.319532 5.666054 11.312300 2.087780 12 C 2.439961 3.603120 3.364709 10.017261 3.477301 13 C 3.301199 4.419307 2.967042 9.999658 4.296973 14 C 4.615596 5.900731 2.476406 10.045312 5.734073 15 C 5.743600 6.938580 3.180565 10.374809 6.788863 16 C 4.730061 6.442851 1.300684 8.885557 5.999741 17 C 6.069559 8.068447 2.302822 7.749391 7.381678 18 C 5.264897 7.383016 1.381667 6.857042 6.568132 19 C 8.225410 10.371422 6.488109 1.157412 9.082934 20 C 5.638395 7.871967 2.467404 5.383559 6.859839 21 C 6.541983 8.786741 3.729541 4.825831 7.718027 22 C 7.256036 9.501070 4.874457 3.505118 8.324547 23 C 7.174964 9.385371 5.086529 2.591370 8.152616 24 C 6.358966 8.532220 4.254285 3.505622 7.340971 25 C 5.538214 7.736842 2.876150 4.827002 6.653704 26 C 4.022545 4.375435 4.426658 11.337054 4.657487 27 C 4.394871 4.490077 5.188094 11.514240 4.783115 28 C 5.475434 5.062809 6.534026 12.829528 5.626645 29 C 6.165488 5.513501 7.204905 13.912948 6.296414 30 C 5.906866 5.416545 6.681885 13.776344 6.201203 31 C 4.902561 4.865371 5.356507 12.553129 5.429404 32 H 2.098305 2.151006 6.362243 9.626203 1.081065 33 H 3.229542 2.145963 6.159868 12.257986 3.146822 34 H 3.250985 5.040507 1.919402 8.150763 4.394055 35 H 5.092226 6.131475 3.316627 10.936889 6.147818 36 H 6.944508 8.962987 3.345285 7.701480 8.241086 37 H 6.912691 9.107592 4.065507 5.629621 8.111729 38 H 8.083617 10.306696 5.830597 3.487353 9.119187 39 H 6.614398 8.679307 4.894440 3.488307 7.477661 40 H 5.132630 7.229403 2.532394 5.639946 6.226996 41 H 4.190538 4.564293 4.939428 10.715967 4.592727 42 H 7.110807 6.237349 8.277521 14.915190 7.119322 43 H 6.700338 6.081492 7.437697 14.683029 6.966208 44 H 3.266163 3.955066 4.073616 10.944329 4.121105 45 H 2.527580 4.182785 2.756336 9.188872 3.751499 46 H 5.641513 6.970075 3.005501 9.657290 6.672236 47 H 6.642028 7.926298 3.474366 10.554370 7.748525 48 H 6.090411 6.952462 4.187066 11.338844 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391204 1.551710 0.000000 14 C 4.799091 2.544394 1.563219 0.000000 15 C 5.897947 3.918816 2.562575 1.535153 0.000000 16 C 5.462749 2.976867 2.526380 1.506942 2.481671 17 C 7.239308 4.809216 4.825222 3.916771 4.664988 18 C 6.686714 4.391035 4.274907 3.672835 4.350953 19 C 10.358912 8.947583 8.922165 8.919689 9.277950 20 C 7.392110 5.362229 5.284754 4.937130 5.489370 21 C 8.368789 6.395399 6.521786 6.142927 6.775339 22 C 9.241271 7.469259 7.585893 7.340145 7.892916 23 C 9.242796 7.657948 7.619937 7.538549 7.942929 24 C 8.368333 6.821673 6.596038 6.599898 6.886206 25 C 7.400629 5.630760 5.344973 5.240324 5.575333 26 C 3.313260 2.515617 1.525463 2.537334 2.997962 27 C 3.739364 3.584011 2.536381 3.621035 3.662624 28 C 4.396818 4.719114 3.806072 4.763638 4.651822 29 C 4.696339 5.076619 4.348426 5.118540 5.091746 30 C 4.358715 4.386319 3.844262 4.417079 4.634070 31 C 3.668600 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221928 6.638113 7.639219 33 H 1.080374 2.860540 3.598400 4.874902 5.922668 34 H 4.402949 2.664281 1.930554 2.481553 3.076701 35 H 4.909633 2.738042 2.163825 1.091717 2.153292 36 H 8.162173 5.770355 5.884758 4.952557 5.661502 37 H 8.609175 6.547615 6.810466 6.305237 7.047582 38 H 10.073019 8.327176 8.544880 8.268946 8.869982 39 H 8.618462 7.278225 6.938000 7.076281 7.229295 40 H 6.860642 5.149827 4.633909 4.619327 4.804889 41 H 4.035614 3.830583 2.733478 3.865118 3.816591 42 H 5.526364 6.123576 5.431235 6.168405 6.054536 43 H 4.998986 5.062659 4.689747 5.088637 5.344820 44 H 2.720017 1.089653 2.184922 2.812925 4.225007 45 H 3.297559 1.089277 2.176728 2.737805 4.183526 46 H 6.080224 4.222731 2.784162 2.169376 1.091283 47 H 6.848248 4.710692 3.511989 2.171191 1.091842 48 H 5.884072 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254434 5.761812 10.288135 6.767202 27 C 4.877259 7.243168 6.561534 10.529913 7.377562 28 C 6.126794 8.530544 7.910201 11.865506 8.754874 29 C 6.576017 8.989349 8.553838 12.909684 9.549052 30 C 5.870177 8.219174 7.962877 12.722581 9.092996 31 C 4.531499 6.861738 6.611893 11.479017 7.764491 32 H 6.786226 7.985462 7.083654 8.881494 7.164865 33 H 5.739792 7.647121 7.230566 11.274431 8.085679 34 H 2.440164 4.189437 3.174838 7.094357 3.780336 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742026 2.723897 4.581599 2.158321 38 H 6.858759 5.066114 4.644115 2.672999 3.401445 39 H 6.184531 5.870666 4.631904 2.673274 3.401507 40 H 3.784651 4.022170 2.686875 4.590108 2.148096 41 H 4.899688 7.145386 6.290313 9.774550 6.919993 42 H 7.639166 10.054614 9.629358 13.927623 10.618842 43 H 6.510982 8.775595 8.659551 13.611221 9.864639 44 H 3.387407 5.160521 5.010294 9.858621 6.122785 45 H 2.569721 3.956265 3.547288 8.105685 4.479186 46 H 2.769324 4.791369 4.198128 8.597382 5.102142 47 H 2.685117 4.464731 4.392227 9.448115 5.588221 48 H 3.436938 5.698740 5.407186 10.257753 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031672 9.070637 9.025597 7.925006 6.718405 27 C 8.702100 9.608969 9.365620 8.151579 7.069294 28 C 10.082202 10.990372 10.724504 9.489502 8.430284 29 C 10.838901 11.846026 11.706387 10.526758 9.387009 30 C 10.316525 11.422564 11.444982 10.360295 9.132852 31 C 8.963031 10.091852 10.173766 9.140348 7.882253 32 H 7.933111 8.371689 8.094779 7.336780 6.840993 33 H 9.088257 10.046483 10.107279 9.217220 8.168686 34 H 5.104755 5.995503 5.839043 4.726593 3.538844 35 H 6.797030 8.065431 8.393814 7.543031 6.170841 36 H 2.929252 4.246312 5.260326 5.271295 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263443 9.056065 8.681107 7.414156 6.432771 42 H 11.915609 12.911991 12.743963 11.543901 10.425609 43 H 11.040875 12.198995 12.304978 11.266959 10.007024 44 H 7.076629 8.228833 8.539799 7.771874 6.543407 45 H 5.409866 6.502999 6.797849 6.086205 4.904944 46 H 6.455261 7.444991 7.325328 6.172314 4.940634 47 H 6.782670 7.941590 8.097396 7.135839 5.821758 48 H 7.837333 8.942423 8.944941 7.838025 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625839 5.612876 6.429539 7.189300 7.200375 33 H 3.166035 3.689797 4.094457 4.083575 3.606099 34 H 3.200410 3.617334 4.999665 5.880579 5.636090 35 H 2.762726 4.037452 4.989200 5.046322 4.094282 36 H 7.308990 8.318829 9.600982 10.029784 9.215794 37 H 8.331416 9.142330 10.508208 11.150998 10.504462 38 H 10.045917 10.630004 12.013160 12.838784 12.368838 39 H 8.148949 8.191558 9.476931 10.606750 10.581673 40 H 5.904849 6.139089 7.478012 8.484416 8.322698 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920622 4.975768 4.040424 45 H 3.461014 4.488535 5.708027 6.129240 5.423522 46 H 3.319636 3.649046 4.727764 5.433468 5.217274 47 H 4.007836 4.724256 5.633812 5.956963 5.404928 48 H 2.671946 3.194769 3.927325 4.236444 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466195 0.000000 33 H 3.108857 4.161424 0.000000 34 H 4.434558 5.024657 4.982084 0.000000 35 H 2.827980 7.126649 4.779806 3.483581 0.000000 36 H 7.861022 8.796451 8.574211 5.230101 5.211526 37 H 9.129046 8.394200 9.261531 5.632521 6.806434 38 H 11.022695 9.124383 10.880913 7.017699 8.931501 39 H 9.437548 7.383298 9.494053 5.012708 8.081808 40 H 7.130679 6.480386 7.591280 2.756627 5.632989 41 H 3.363420 5.278920 4.253225 3.182828 4.521330 42 H 3.383811 7.967570 4.847919 6.933365 6.052489 43 H 2.132504 7.986118 4.103010 6.554082 4.562787 44 H 2.800206 5.158834 2.677570 3.644841 2.561073 45 H 4.099030 4.602613 3.783853 2.559408 3.028846 46 H 4.242163 7.415415 6.259507 2.653507 3.060122 47 H 4.428738 8.596353 6.840291 3.881573 2.514094 48 H 3.069375 7.887901 5.750509 3.754528 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317031 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744379 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814943 10.099462 7.351510 5.456605 42 H 11.091050 12.233252 13.909940 11.582879 9.502756 43 H 9.723363 11.145003 13.113401 11.541162 9.239240 44 H 6.056174 7.087174 9.032633 8.286781 6.107833 45 H 4.864725 5.513105 7.318798 6.656082 4.598848 46 H 5.798915 6.885431 8.468948 6.399590 4.061885 47 H 5.351691 6.963056 8.869691 7.555533 5.164522 48 H 6.691903 8.110853 9.929634 8.105670 5.719897 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974881 4.514108 0.000000 45 H 4.571364 7.187004 6.069618 1.770110 0.000000 46 H 3.490854 6.387168 6.050623 4.763286 4.411684 47 H 4.893546 6.870053 5.983102 4.908918 4.829179 48 H 3.557995 5.131489 4.544767 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495597514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000015 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2405 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2944 2769. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000725 0.000000288 2 9 0.000000485 0.000001098 0.000000589 3 9 -0.000000251 0.000000361 -0.000000173 4 8 -0.000000143 -0.000000029 -0.000000164 5 7 0.000000878 -0.000000216 0.000000537 6 7 0.000000560 -0.000000498 0.000000055 7 7 0.000001343 -0.000000345 0.000000385 8 7 -0.000000279 0.000000186 -0.000000334 9 7 -0.000000494 -0.000002113 -0.000001158 10 6 0.000000940 -0.000000906 0.000000367 11 6 0.000000493 -0.000000377 0.000000567 12 6 0.000000640 0.000000299 0.000000360 13 6 -0.000000104 0.000000370 0.000000089 14 6 -0.000000128 0.000000751 0.000000182 15 6 -0.000000670 0.000000796 -0.000000090 16 6 -0.000000010 0.000000356 0.000000076 17 6 -0.000000048 0.000000252 0.000000031 18 6 -0.000000275 -0.000000120 0.000000164 19 6 -0.000000335 -0.000001830 -0.000000901 20 6 -0.000000225 -0.000000503 -0.000000364 21 6 -0.000000060 -0.000000678 -0.000000328 22 6 -0.000000202 -0.000001058 -0.000000541 23 6 -0.000000403 -0.000001319 -0.000000808 24 6 -0.000000491 -0.000001192 -0.000000810 25 6 -0.000000443 -0.000000768 -0.000000530 26 6 0.000000138 0.000000562 0.000000115 27 6 -0.000000272 0.000000416 0.000000110 28 6 -0.000000327 0.000000569 0.000000292 29 6 0.000000027 0.000000960 0.000000270 30 6 0.000000081 0.000001158 0.000000572 31 6 0.000000073 0.000000885 0.000000694 32 1 0.000001037 -0.000001142 0.000000178 33 1 0.000000971 0.000000232 0.000000648 34 1 -0.000000157 -0.000000181 -0.000000098 35 1 0.000000019 0.000000943 0.000000388 36 1 -0.000000049 0.000000270 0.000000087 37 1 0.000000084 -0.000000480 -0.000000149 38 1 -0.000000036 -0.000001206 -0.000000517 39 1 -0.000000669 -0.000001391 -0.000000959 40 1 -0.000000531 -0.000000655 -0.000000617 41 1 -0.000000314 0.000000095 -0.000000189 42 1 -0.000000066 0.000001117 0.000000366 43 1 0.000000254 0.000001452 0.000000725 44 1 0.000000676 0.000000426 0.000000588 45 1 0.000000497 0.000000074 0.000000307 46 1 -0.000000777 0.000000566 -0.000000254 47 1 -0.000000773 0.000001065 -0.000000058 48 1 -0.000000660 0.000001023 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000052 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 19 86 DE= -4.18D-11 DEPred=-6.00D-11 R= 6.98D-01 Trust test= 6.98D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00245 0.00305 0.00458 0.00543 Eigenvalues --- 0.00858 0.01019 0.01334 0.01509 0.01659 Eigenvalues --- 0.01853 0.01987 0.02097 0.02126 0.02141 Eigenvalues --- 0.02178 0.02190 0.02218 0.02232 0.02237 Eigenvalues --- 0.02244 0.02245 0.02265 0.02276 0.02289 Eigenvalues --- 0.02290 0.02299 0.02310 0.02356 0.02486 Eigenvalues --- 0.02525 0.02906 0.03054 0.03501 0.04400 Eigenvalues --- 0.04844 0.04981 0.05167 0.05490 0.05547 Eigenvalues --- 0.05615 0.05999 0.06748 0.07136 0.07243 Eigenvalues --- 0.07571 0.08558 0.08762 0.09591 0.12747 Eigenvalues --- 0.15037 0.15663 0.15819 0.15979 0.15983 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16012 Eigenvalues --- 0.16028 0.16098 0.16268 0.17382 0.17571 Eigenvalues --- 0.18948 0.19543 0.21455 0.22020 0.22166 Eigenvalues --- 0.22628 0.23086 0.23372 0.23534 0.23732 Eigenvalues --- 0.24117 0.24607 0.24883 0.25001 0.25045 Eigenvalues --- 0.25343 0.25620 0.25810 0.27106 0.27328 Eigenvalues --- 0.28551 0.29526 0.29709 0.30506 0.31437 Eigenvalues --- 0.33133 0.33720 0.34212 0.34550 0.34660 Eigenvalues --- 0.34711 0.35021 0.35073 0.35465 0.35501 Eigenvalues --- 0.35564 0.35571 0.35611 0.35659 0.35730 Eigenvalues --- 0.35986 0.36055 0.36169 0.36380 0.37653 Eigenvalues --- 0.39653 0.40691 0.41005 0.42764 0.42814 Eigenvalues --- 0.43574 0.45094 0.46014 0.46123 0.46903 Eigenvalues --- 0.47112 0.47457 0.47535 0.48050 0.48300 Eigenvalues --- 0.48597 0.49223 0.50573 0.51543 0.52612 Eigenvalues --- 0.52906 0.53920 0.54990 0.56082 0.60095 Eigenvalues --- 0.67362 0.67445 1.31072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.32883276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77392 0.22608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 -0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64232 0.00000 -0.00000 0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15217 0.00000 -0.00000 0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 -0.00000 0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 -0.00000 0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 0.00000 1.86991 A24 1.91181 -0.00000 -0.00000 0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 -0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 -0.00000 0.00000 0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 -0.00000 0.00000 -0.00000 1.90142 A32 1.89022 0.00000 0.00000 -0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 -0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 -0.00000 0.00000 -0.00000 1.93360 A36 1.89592 0.00000 -0.00000 0.00000 -0.00000 1.89592 A37 1.89561 0.00000 -0.00000 0.00000 -0.00000 1.89561 A38 1.88807 0.00000 -0.00000 0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 -0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15740 0.00000 -0.00000 -0.00000 -0.00000 2.15740 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24540 0.00000 -0.00000 0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 0.00000 2.08640 A47 2.20647 0.00000 -0.00000 0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 -0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 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 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.827938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926457 6.673801 2 9 0 -1.988860 10.819384 2.821659 3 9 0 2.368164 9.375494 -0.054383 4 8 0 1.084420 8.418286 4.470442 5 7 0 1.125765 11.197765 5.089112 6 7 0 2.143711 10.918710 5.934798 7 7 0 2.701428 12.623946 4.566425 8 7 0 -0.492434 7.381495 6.490003 9 7 0 3.769465 4.254636 11.989859 10 6 0 3.060337 11.797202 5.582730 11 6 0 1.479447 12.213716 4.284220 12 6 0 -0.101792 10.427970 5.116081 13 6 0 -0.055051 9.191350 4.179924 14 6 0 -1.351267 8.339407 4.374017 15 6 0 -1.369217 7.118130 3.444042 16 6 0 -1.478480 7.879642 5.803460 17 6 0 -2.193895 7.228593 8.034232 18 6 0 -0.874593 7.012635 7.765502 19 6 0 2.985453 4.722393 11.278430 20 6 0 0.120969 6.429658 8.682222 21 6 0 -0.114454 6.371254 10.060158 22 6 0 0.818259 5.809940 10.914098 23 6 0 2.013891 5.301695 10.397118 24 6 0 2.264355 5.361625 9.023615 25 6 0 1.322384 5.922117 8.177872 26 6 0 0.070072 9.649268 2.730203 27 6 0 1.179244 9.294630 1.966538 28 6 0 1.283839 9.733953 0.658683 29 6 0 0.321196 10.524501 0.058037 30 6 0 -0.790608 10.885531 0.808419 31 6 0 -0.892534 10.445712 2.114770 32 1 0 4.019121 11.848647 6.079509 33 1 0 0.823878 12.619168 3.527222 34 1 0 0.912125 7.972873 5.323131 35 1 0 -2.207682 8.975039 4.140843 36 1 0 -2.744162 7.002786 8.934841 37 1 0 -1.027510 6.782048 10.475311 38 1 0 0.628947 5.770779 11.980353 39 1 0 3.191571 4.967362 8.624396 40 1 0 1.511081 5.963195 7.112409 41 1 0 1.954131 8.677060 2.399307 42 1 0 0.441636 10.846929 -0.968927 43 1 0 -1.578965 11.502551 0.394457 44 1 0 -0.929828 11.080977 4.841707 45 1 0 -0.239776 10.104723 6.147098 46 1 0 -0.487233 6.499171 3.616937 47 1 0 -2.260327 6.514480 3.627476 48 1 0 -1.377460 7.428129 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917994 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647680 4.234243 4.799822 0.000000 5 N 5.482205 3.871099 5.596406 2.847800 0.000000 6 N 5.977698 5.174906 6.188876 3.085216 1.352505 7 N 7.665815 5.319723 5.658212 4.506828 2.188586 8 N 2.551354 5.245486 7.415392 2.764060 4.375498 9 N 9.341984 12.661363 13.162469 9.004836 10.139847 10 C 7.255073 5.837297 6.174206 4.069215 2.084599 11 C 6.630279 4.014026 5.260113 3.820473 1.343540 12 C 4.117928 2.996432 5.825983 2.421317 1.449209 13 C 4.045209 2.869668 4.882134 1.407275 2.499330 14 C 2.847137 2.994433 5.875233 2.438871 3.849319 15 C 3.697744 3.804024 5.594880 2.960446 5.057134 16 C 1.734534 4.218259 7.165791 2.938627 4.278121 17 C 1.718370 6.332988 9.531382 4.986312 5.953839 18 C 2.540022 6.338337 8.789151 4.083014 5.355353 19 C 8.187359 11.551366 12.266419 7.976356 9.148581 20 C 3.984786 7.620189 9.489789 4.756256 6.054328 21 C 4.699645 8.700295 10.839409 6.072278 7.038796 22 C 6.072253 9.922803 11.637137 6.956652 7.940635 23 C 6.758154 10.190902 11.222977 6.760365 7.982940 24 C 6.291546 9.291999 9.926327 5.609528 7.130023 25 C 4.977344 7.977254 8.988297 4.475771 6.116499 26 C 5.273663 2.369966 3.620786 2.360646 3.012769 27 C 6.427590 3.618424 2.346101 2.654526 3.657219 28 C 7.590323 4.070281 1.346371 4.037358 4.668665 29 C 7.836049 3.613990 2.350091 4.948532 5.139293 30 C 6.924164 2.343784 3.605895 4.797233 4.700459 31 C 5.610800 1.356928 4.059894 3.683476 3.672305 32 H 8.043516 6.911498 6.816654 4.792592 3.126666 33 H 6.810117 3.412996 5.072881 4.313346 2.133313 34 H 4.118310 4.772390 5.745002 0.977321 3.240422 35 H 2.847627 2.278099 6.220824 3.355078 4.117231 36 H 2.453611 7.246233 10.609983 6.049176 6.882137 37 H 4.423351 8.706472 11.363582 6.572364 7.290150 38 H 6.768854 10.780677 12.682811 7.975933 8.785682 39 H 7.115207 9.734207 9.768870 5.796921 7.455448 40 H 4.919320 7.364964 7.983813 3.631735 5.625204 41 H 6.569765 4.507229 2.584536 2.261186 3.778253 42 H 8.867649 4.502956 2.590950 5.991512 6.106632 43 H 7.360452 2.554612 4.506179 5.763677 5.426624 44 H 4.183668 2.295774 6.144682 3.359309 2.073719 45 H 3.538473 3.824733 6.766940 2.721900 2.044205 46 H 4.193577 4.642369 5.468556 2.623274 5.181297 47 H 3.433512 4.388078 6.569963 3.939848 5.961137 48 H 4.592884 3.471897 4.882126 3.367058 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433055 0.000000 9 N 9.149684 11.238035 7.628201 0.000000 10 C 1.317537 1.358380 5.739669 9.921919 0.000000 11 C 2.200613 1.319532 5.666053 11.312295 2.087780 12 C 2.439961 3.603120 3.364710 10.017260 3.477301 13 C 3.301199 4.419307 2.967043 9.999658 4.296973 14 C 4.615595 5.900731 2.476406 10.045312 5.734072 15 C 5.743600 6.938580 3.180564 10.374808 6.788862 16 C 4.730058 6.442848 1.300684 8.885557 5.999738 17 C 6.069548 8.068438 2.302822 7.749391 7.381667 18 C 5.264889 7.383009 1.381667 6.857042 6.568124 19 C 8.225404 10.371414 6.488109 1.157412 9.082925 20 C 5.638387 7.871960 2.467404 5.383559 6.859830 21 C 6.541961 8.786720 3.729539 4.825831 7.718003 22 C 7.256017 9.501050 4.874456 3.505118 8.324525 23 C 7.174957 9.385363 5.086529 2.591370 8.152606 24 C 6.358973 8.532226 4.254286 3.505622 7.340976 25 C 5.538222 7.736848 2.876152 4.827002 6.653711 26 C 4.022548 4.375437 4.426658 11.337054 4.657490 27 C 4.394875 4.490077 5.188095 11.514241 4.783118 28 C 5.475438 5.062811 6.534026 12.829529 5.626649 29 C 6.165492 5.513504 7.204906 13.912949 6.296419 30 C 5.906869 5.416549 6.681884 13.776344 6.201207 31 C 4.902563 4.865375 5.356507 12.553129 5.429407 32 H 2.098306 2.151006 6.362239 9.626192 1.081066 33 H 3.229541 2.145963 6.159868 12.257981 3.146822 34 H 3.250985 5.040505 1.919402 8.150763 4.394054 35 H 5.092225 6.131476 3.316627 10.936889 6.147818 36 H 6.944495 8.962976 3.345285 7.701480 8.241072 37 H 6.912660 9.107562 4.065504 5.629622 8.111696 38 H 8.083591 10.306668 5.830596 3.487353 9.119157 39 H 6.614416 8.679323 4.894442 3.488307 7.477679 40 H 5.132652 7.229423 2.532397 5.639946 6.227018 41 H 4.190542 4.564292 4.939429 10.715968 4.592730 42 H 7.110811 6.237352 8.277521 14.915191 7.119328 43 H 6.700341 6.081497 7.437697 14.683029 6.966213 44 H 3.266163 3.955066 4.073618 10.944330 4.121105 45 H 2.527579 4.182785 2.756337 9.188873 3.751499 46 H 5.641513 6.970075 3.005500 9.657290 6.672236 47 H 6.642027 7.926298 3.474366 10.554371 7.748525 48 H 6.090411 6.952462 4.187065 11.338843 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391203 1.551710 0.000000 14 C 4.799091 2.544394 1.563219 0.000000 15 C 5.897947 3.918816 2.562575 1.535152 0.000000 16 C 5.462748 2.976866 2.526379 1.506942 2.481671 17 C 7.239301 4.809211 4.825220 3.916772 4.664991 18 C 6.686709 4.391032 4.274906 3.672835 4.350955 19 C 10.358907 8.947582 8.922165 8.919689 9.277950 20 C 7.392105 5.362227 5.284753 4.937130 5.489370 21 C 8.368772 6.395389 6.521781 6.142925 6.775341 22 C 9.241255 7.469250 7.585888 7.340143 7.892918 23 C 9.242791 7.657947 7.619937 7.538549 7.942929 24 C 8.368339 6.821680 6.596043 6.599899 6.886203 25 C 7.400636 5.630768 5.344979 5.240326 5.575331 26 C 3.313261 2.515617 1.525462 2.537334 2.997962 27 C 3.739362 3.584011 2.536381 3.621035 3.662625 28 C 4.396817 4.719113 3.806072 4.763639 4.651823 29 C 4.696340 5.076618 4.348426 5.118540 5.091747 30 C 4.358717 4.386318 3.844261 4.417078 4.634070 31 C 3.668602 3.103781 2.557276 3.122684 3.614829 32 H 3.131499 4.464128 5.221928 6.638112 7.639219 33 H 1.080374 2.860540 3.598399 4.874902 5.922668 34 H 4.402947 2.664282 1.930554 2.481553 3.076700 35 H 4.909634 2.738041 2.163825 1.091717 2.153292 36 H 8.162165 5.770349 5.884756 4.952557 5.661506 37 H 8.609149 6.547598 6.810456 6.305234 7.047585 38 H 10.072996 8.327162 8.544873 8.268944 8.869984 39 H 8.618477 7.278238 6.938008 7.076283 7.229292 40 H 6.860661 5.149844 4.633921 4.619330 4.804884 41 H 4.035611 3.830583 2.733479 3.865119 3.816592 42 H 5.526365 6.123575 5.431235 6.168405 6.054538 43 H 4.998989 5.062658 4.689747 5.088637 5.344820 44 H 2.720017 1.089653 2.184922 2.812926 4.225008 45 H 3.297559 1.089277 2.176728 2.737803 4.183525 46 H 6.080223 4.222731 2.784162 2.169376 1.091283 47 H 6.848248 4.710692 3.511989 2.171191 1.091842 48 H 5.884072 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933603 3.763201 2.452099 2.418956 25 C 4.161079 3.753894 2.487164 3.717337 1.398343 26 C 3.869689 6.254433 5.761811 10.288135 6.767201 27 C 4.877259 7.243168 6.561535 10.529913 7.377562 28 C 6.126794 8.530544 7.910201 11.865507 8.754874 29 C 6.576017 8.989348 8.553838 12.909684 9.549052 30 C 5.870177 8.219172 7.962876 12.722580 9.092995 31 C 4.531498 6.861736 6.611892 11.479017 7.764490 32 H 6.786222 7.985449 7.083644 8.881483 7.164855 33 H 5.739792 7.647117 7.230563 11.274426 8.085675 34 H 2.440163 4.189436 3.174838 7.094357 3.780335 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066116 4.644115 2.672999 3.401445 39 H 6.184532 5.870664 4.631904 2.673274 3.401507 40 H 3.784652 4.022168 2.686875 4.590109 2.148096 41 H 4.899689 7.145387 6.290313 9.774551 6.919994 42 H 7.639167 10.054613 9.629358 13.927624 10.618842 43 H 6.510981 8.775592 8.659550 13.611221 9.864638 44 H 3.387408 5.160518 5.010293 9.858622 6.122785 45 H 2.569719 3.956258 3.547285 8.105686 4.479184 46 H 2.769324 4.791372 4.198129 8.597381 5.102143 47 H 2.685118 4.464736 4.392230 9.448116 5.588223 48 H 3.436938 5.698743 5.407187 10.257753 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031666 9.070632 9.025597 7.925011 6.718410 27 C 8.702096 9.608965 9.365620 8.151584 7.069300 28 C 10.082197 10.990368 10.724505 9.489508 8.430290 29 C 10.838897 11.846021 11.706388 10.526763 9.387014 30 C 10.316519 11.422558 11.444981 10.360299 9.132856 31 C 8.963024 10.091846 10.173765 9.140352 7.882257 32 H 7.933085 8.371664 8.094768 7.336785 6.841000 33 H 9.088243 10.046470 10.107275 9.217225 8.168693 34 H 5.104750 5.995499 5.839043 4.726598 3.538850 35 H 6.797028 8.065430 8.393814 7.543033 6.170843 36 H 2.929255 4.246314 5.260326 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263439 9.056062 8.681108 7.414163 6.432778 42 H 11.915604 12.911987 12.743963 11.543906 10.425614 43 H 11.040869 12.198990 12.304977 11.266963 10.007029 44 H 7.076621 8.228826 8.539799 7.771882 6.543416 45 H 5.409855 6.502991 6.797849 6.086214 4.904954 46 H 6.455263 7.444992 7.325328 6.172311 4.940631 47 H 6.782676 7.941595 8.097397 7.135835 5.821754 48 H 7.837334 8.942424 8.944941 7.838023 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625843 5.612881 6.429545 7.189307 7.200380 33 H 3.166033 3.689793 4.094453 4.083572 3.606099 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094280 36 H 7.308988 8.318828 9.600982 10.029783 9.215792 37 H 8.331406 9.142322 10.508200 11.150989 10.504452 38 H 10.045909 10.629997 12.013153 12.838777 12.368830 39 H 8.148957 8.191567 9.476941 10.606759 10.581681 40 H 5.904860 6.139101 7.478023 8.484427 8.322708 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988210 4.920619 4.975764 4.040421 45 H 3.461013 4.488535 5.708027 6.129239 5.423521 46 H 3.319638 3.649048 4.727767 5.433471 5.217276 47 H 4.007836 4.724256 5.633813 5.956964 5.404928 48 H 2.671945 3.194769 3.927325 4.236445 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466199 0.000000 33 H 3.108859 4.161424 0.000000 34 H 4.434558 5.024655 4.982081 0.000000 35 H 2.827979 7.126649 4.779808 3.483581 0.000000 36 H 7.861019 8.796435 8.574205 5.230100 5.211526 37 H 9.129035 8.394163 9.261509 5.632513 6.806431 38 H 11.022687 9.124348 10.880894 7.017692 8.931498 39 H 9.437556 7.383317 9.494066 5.012716 8.081810 40 H 7.130688 6.480408 7.591297 2.756641 5.632993 41 H 3.363420 5.278924 4.253220 3.182830 4.521330 42 H 3.383811 7.967577 4.847916 6.933366 6.052488 43 H 2.132504 7.986123 4.103012 6.554082 4.562785 44 H 2.800203 5.158834 2.677571 3.644842 2.561074 45 H 4.099028 4.602612 3.783853 2.559410 3.028845 46 H 4.242164 7.415415 6.259506 2.653506 3.060122 47 H 4.428738 8.596352 6.840291 3.881572 2.514094 48 H 3.069376 7.887902 5.750508 3.754526 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708593 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814936 10.099457 7.351520 5.456618 42 H 11.091049 12.233243 13.909933 11.582888 9.502766 43 H 9.723360 11.144993 13.113393 11.541170 9.239249 44 H 6.056170 7.087159 9.032621 8.286794 6.107849 45 H 4.864717 5.513086 7.318785 6.656097 4.598867 46 H 5.798919 6.885435 8.468951 6.399585 4.061878 47 H 5.351697 6.963065 8.869698 7.555526 5.164513 48 H 6.691906 8.110855 9.929636 8.105667 5.719893 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974878 4.514105 0.000000 45 H 4.571366 7.187003 6.069615 1.770110 0.000000 46 H 3.490856 6.387170 6.050625 4.763287 4.411683 47 H 4.893547 6.870054 5.983102 4.908919 4.829178 48 H 3.557994 5.131491 4.544769 4.417729 4.745067 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4497577307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000009 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1619 1400. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000247 0.000000726 0.000000328 2 9 0.000000219 0.000001195 0.000000688 3 9 -0.000000398 0.000000384 -0.000000055 4 8 -0.000000112 -0.000000014 -0.000000214 5 7 0.000000583 -0.000000250 0.000000403 6 7 0.000000842 -0.000000724 0.000000354 7 7 0.000001010 -0.000000636 0.000000594 8 7 -0.000000206 0.000000097 -0.000000156 9 7 -0.000000447 -0.000002147 -0.000001116 10 6 0.000000956 -0.000000580 -0.000000002 11 6 0.000001031 0.000000025 0.000000462 12 6 0.000000556 0.000000329 0.000000371 13 6 -0.000000014 0.000000063 0.000000267 14 6 -0.000000172 0.000000748 0.000000030 15 6 -0.000000682 0.000000773 -0.000000085 16 6 0.000000156 0.000000430 0.000000251 17 6 0.000000033 0.000000206 0.000000015 18 6 -0.000000214 -0.000000031 -0.000000046 19 6 -0.000000453 -0.000001748 -0.000001020 20 6 -0.000000248 -0.000000505 -0.000000469 21 6 -0.000000084 -0.000000698 -0.000000301 22 6 -0.000000274 -0.000001112 -0.000000511 23 6 -0.000000283 -0.000001388 -0.000000733 24 6 -0.000000455 -0.000001128 -0.000000811 25 6 -0.000000503 -0.000000703 -0.000000562 26 6 0.000000087 0.000000598 0.000000276 27 6 -0.000000153 0.000000348 0.000000058 28 6 -0.000000267 0.000000655 -0.000000022 29 6 -0.000000038 0.000000926 0.000000452 30 6 0.000000145 0.000001132 0.000000534 31 6 0.000000269 0.000000973 0.000000243 32 1 0.000000976 -0.000001215 0.000000173 33 1 0.000000929 0.000000211 0.000000707 34 1 -0.000000181 -0.000000143 -0.000000126 35 1 -0.000000020 0.000000929 0.000000414 36 1 -0.000000074 0.000000243 0.000000069 37 1 0.000000044 -0.000000548 -0.000000150 38 1 -0.000000077 -0.000001284 -0.000000529 39 1 -0.000000620 -0.000001316 -0.000000952 40 1 -0.000000492 -0.000000579 -0.000000574 41 1 -0.000000292 0.000000049 -0.000000126 42 1 -0.000000067 0.000001090 0.000000414 43 1 0.000000285 0.000001427 0.000000756 44 1 0.000000652 0.000000468 0.000000615 45 1 0.000000490 0.000000036 0.000000383 46 1 -0.000000763 0.000000579 -0.000000243 47 1 -0.000000763 0.000001080 -0.000000053 48 1 -0.000000663 0.000001031 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002147 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000093 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 19 87 DE= -5.46D-12 DEPred=-6.83D-12 R= 7.99D-01 Trust test= 7.99D-01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00293 0.00294 0.00460 0.00785 Eigenvalues --- 0.00860 0.01044 0.01313 0.01593 0.01659 Eigenvalues --- 0.01855 0.01984 0.02108 0.02126 0.02145 Eigenvalues --- 0.02179 0.02190 0.02218 0.02232 0.02238 Eigenvalues --- 0.02240 0.02246 0.02264 0.02274 0.02287 Eigenvalues --- 0.02296 0.02307 0.02333 0.02362 0.02487 Eigenvalues --- 0.02528 0.02912 0.03037 0.03488 0.04386 Eigenvalues --- 0.04855 0.05070 0.05168 0.05467 0.05557 Eigenvalues --- 0.05615 0.06004 0.06748 0.07147 0.07498 Eigenvalues --- 0.07754 0.08557 0.08623 0.09619 0.12786 Eigenvalues --- 0.15106 0.15575 0.15791 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16024 0.16092 0.16252 0.17361 0.17636 Eigenvalues --- 0.18903 0.19492 0.21620 0.22015 0.22043 Eigenvalues --- 0.22773 0.23101 0.23356 0.23470 0.23715 Eigenvalues --- 0.24113 0.24615 0.24876 0.25005 0.25039 Eigenvalues --- 0.25284 0.25737 0.25810 0.26683 0.27092 Eigenvalues --- 0.28522 0.29523 0.29642 0.30601 0.31450 Eigenvalues --- 0.33124 0.33575 0.34243 0.34564 0.34679 Eigenvalues --- 0.34713 0.34985 0.35020 0.35424 0.35493 Eigenvalues --- 0.35541 0.35575 0.35604 0.35622 0.35721 Eigenvalues --- 0.35976 0.36008 0.36125 0.36366 0.37759 Eigenvalues --- 0.39388 0.40376 0.40979 0.42800 0.42816 Eigenvalues --- 0.43576 0.45311 0.45863 0.46117 0.46883 Eigenvalues --- 0.47137 0.47455 0.47493 0.48071 0.48241 Eigenvalues --- 0.48610 0.49356 0.50234 0.51512 0.52493 Eigenvalues --- 0.52917 0.53811 0.54712 0.56059 0.60131 Eigenvalues --- 0.67007 0.67691 1.31046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.95513266D-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= 2.12776431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -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 0.000244 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.031376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978136 7.926411 6.673786 2 9 0 -1.988847 10.819406 2.821674 3 9 0 2.368144 9.375475 -0.054396 4 8 0 1.084415 8.418265 4.470431 5 7 0 1.125789 11.197750 5.089107 6 7 0 2.143752 10.918675 5.934766 7 7 0 2.701446 12.623934 4.566412 8 7 0 -0.492434 7.381506 6.490009 9 7 0 3.769471 4.254685 11.989884 10 6 0 3.060374 11.797170 5.582694 11 6 0 1.479458 12.213715 4.284226 12 6 0 -0.101772 10.427961 5.116086 13 6 0 -0.055049 9.191344 4.179924 14 6 0 -1.351273 8.339416 4.374021 15 6 0 -1.369247 7.118147 3.444036 16 6 0 -1.478483 7.879640 5.803461 17 6 0 -2.193909 7.228548 8.034217 18 6 0 -0.874599 7.012623 7.765501 19 6 0 2.985457 4.722432 11.278451 20 6 0 0.120965 6.429659 8.682226 21 6 0 -0.114488 6.371203 10.060154 22 6 0 0.818227 5.809901 10.914100 23 6 0 2.013893 5.301721 10.397133 24 6 0 2.264387 5.361703 9.023637 25 6 0 1.322412 5.922181 8.177889 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179236 9.294619 1.966531 28 6 0 1.283828 9.733944 0.658677 29 6 0 0.321190 10.524505 0.058038 30 6 0 -0.790605 10.885546 0.808427 31 6 0 -0.892529 10.445724 2.114778 32 1 0 4.019169 11.848601 6.079453 33 1 0 0.823874 12.619185 3.527251 34 1 0 0.912124 7.972863 5.323127 35 1 0 -2.207682 8.975061 4.140859 36 1 0 -2.744182 7.002720 8.934817 37 1 0 -1.027571 6.781946 10.475298 38 1 0 0.628891 5.770699 11.980348 39 1 0 3.191629 4.967490 8.624428 40 1 0 1.511134 5.963298 7.112431 41 1 0 1.954117 8.677038 2.399294 42 1 0 0.441628 10.846935 -0.968925 43 1 0 -1.578958 11.502575 0.394472 44 1 0 -0.929805 11.080976 4.841721 45 1 0 -0.239749 10.104712 6.147103 46 1 0 -0.487267 6.499177 3.616918 47 1 0 -2.260362 6.514506 3.627475 48 1 0 -1.377496 7.428154 2.397803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918016 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647689 4.234243 4.799820 0.000000 5 N 5.482250 3.871092 5.596405 2.847807 0.000000 6 N 5.977753 5.174898 6.188851 3.085210 1.352505 7 N 7.665860 5.319707 5.658220 4.506845 2.188586 8 N 2.551354 5.245483 7.415393 2.764058 4.375487 9 N 9.341984 12.661353 13.162480 9.004837 10.139819 10 C 7.255127 5.837284 6.174186 4.069219 2.084599 11 C 6.630318 4.014012 5.260134 3.820493 1.343540 12 C 4.117967 2.996433 5.825984 2.421319 1.449209 13 C 4.045224 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875232 2.438870 3.849318 15 C 3.697715 3.804019 5.594877 2.960448 5.057136 16 C 1.734535 4.218264 7.165790 2.938627 4.278129 17 C 1.718370 6.333002 9.531384 4.986322 5.953875 18 C 2.540022 6.338341 8.789155 4.083020 5.355364 19 C 8.187359 11.551358 12.266430 7.976357 9.148556 20 C 3.984786 7.620187 9.489795 4.756259 6.054326 21 C 4.699643 8.700306 10.839430 6.072301 7.038832 22 C 6.072252 9.922810 11.637158 6.956672 7.940658 23 C 6.758154 10.190895 11.222986 6.760367 7.982920 24 C 6.291548 9.291979 9.926320 5.609509 7.129963 25 C 4.977346 7.977236 8.988287 4.475748 6.116442 26 C 5.273675 2.369966 3.620786 2.360646 3.012766 27 C 6.427595 3.618424 2.346101 2.654525 3.657218 28 C 7.590326 4.070281 1.346371 4.037357 4.668663 29 C 7.836055 3.613990 2.350091 4.948532 5.139289 30 C 6.924175 2.343783 3.605895 4.797233 4.700453 31 C 5.610815 1.356928 4.059894 3.683476 3.672299 32 H 8.043574 6.911485 6.816622 4.792591 3.126666 33 H 6.810146 3.412981 5.072930 4.313374 2.133313 34 H 4.118320 4.772390 5.745003 0.977321 3.240418 35 H 2.847628 2.278102 6.220826 3.355077 4.117226 36 H 2.453610 7.246250 10.609986 6.049187 6.882182 37 H 4.423347 8.706497 11.363615 6.572401 7.290222 38 H 6.768850 10.780691 12.682842 7.975962 8.785727 39 H 7.115209 9.734177 9.768850 5.796886 7.455355 40 H 4.919326 7.364934 7.983786 3.631683 5.625106 41 H 6.569768 4.507229 2.584536 2.261185 3.778255 42 H 8.867654 4.502956 2.590950 5.991512 6.106628 43 H 7.360465 2.554612 4.506179 5.763676 5.426617 44 H 4.183706 2.295774 6.144686 3.359310 2.073717 45 H 3.538524 3.824736 6.766940 2.721900 2.044207 46 H 4.193550 4.642363 5.468548 2.623275 5.181301 47 H 3.433466 4.388075 6.569961 3.939849 5.961137 48 H 4.592857 3.471889 4.882127 3.367063 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446272 6.433051 0.000000 9 N 9.149654 11.238013 7.628202 0.000000 10 C 1.317537 1.358380 5.739665 9.921894 0.000000 11 C 2.200613 1.319532 5.666046 11.312271 2.087780 12 C 2.439962 3.603119 3.364695 10.017233 3.477301 13 C 3.301192 4.419312 2.967038 9.999652 4.296971 14 C 4.615593 5.900732 2.476409 10.045318 5.734072 15 C 5.743597 6.938585 3.180583 10.374842 6.788863 16 C 4.730070 6.442859 1.300683 8.885558 5.999750 17 C 6.069599 8.068480 2.302822 7.749391 7.381718 18 C 5.264910 7.383027 1.381667 6.857042 6.568147 19 C 8.225379 10.371396 6.488110 1.157412 9.082906 20 C 5.638392 7.871966 2.467404 5.383559 6.859839 21 C 6.542016 8.786770 3.729543 4.825831 7.718064 22 C 7.256056 9.501089 4.874459 3.505118 8.324572 23 C 7.174939 9.385352 5.086531 2.591370 8.152595 24 C 6.358901 8.532167 4.254285 3.505622 7.340908 25 C 5.538154 7.736794 2.876149 4.827002 6.653649 26 C 4.022532 4.375436 4.426657 11.337052 4.657478 27 C 4.394854 4.490083 5.188095 11.514246 4.783103 28 C 5.475415 5.062814 6.534027 12.829535 5.626630 29 C 6.165471 5.513498 7.204906 13.912951 6.296398 30 C 5.906852 5.416537 6.681884 13.776341 6.201187 31 C 4.902550 4.865364 5.356505 12.553124 5.429391 32 H 2.098305 2.151006 6.362236 9.626167 1.081065 33 H 3.229542 2.145963 6.159860 12.257959 3.146821 34 H 3.250971 5.040511 1.919402 8.150763 4.394050 35 H 5.092221 6.131469 3.316625 10.936887 6.147813 36 H 6.944559 8.963028 3.345285 7.701481 8.241137 37 H 6.912760 9.107652 4.065510 5.629621 8.111803 38 H 8.083658 10.306734 5.830600 3.487353 9.119235 39 H 6.614297 8.679222 4.894439 3.488307 7.477560 40 H 5.132530 7.229324 2.532392 5.639946 6.226902 41 H 4.190521 4.564307 4.939430 10.715976 4.592719 42 H 7.110790 6.237345 8.277522 14.915195 7.119305 43 H 6.700326 6.081479 7.437696 14.683024 6.966192 44 H 3.266166 3.955061 4.073601 10.944299 4.121105 45 H 2.527588 4.182786 2.756317 9.188838 3.751505 46 H 5.641511 6.970085 3.005525 9.657335 6.672238 47 H 6.642026 7.926302 3.474386 10.554409 7.748526 48 H 6.090405 6.952465 4.187083 11.338880 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976871 2.526382 1.506942 2.481671 17 C 7.239333 4.809238 4.825232 3.916771 4.664977 18 C 6.686719 4.391036 4.274910 3.672837 4.350962 19 C 10.358886 8.947557 8.922160 8.919694 9.277981 20 C 7.392104 5.362218 5.284753 4.937133 5.489388 21 C 8.368808 6.395410 6.521797 6.142932 6.775350 22 C 9.241281 7.469260 7.585901 7.340150 7.892933 23 C 9.242776 7.657926 7.619933 7.538554 7.942958 24 C 8.368285 6.821630 6.596022 6.599902 6.886243 25 C 7.400586 5.630718 5.344956 5.240327 5.575367 26 C 3.313268 2.515617 1.525463 2.537334 2.997960 27 C 3.739380 3.584012 2.536381 3.621034 3.662624 28 C 4.396833 4.719114 3.806072 4.763638 4.651820 29 C 4.696347 5.076619 4.348426 5.118540 5.091742 30 C 4.358715 4.386319 3.844262 4.417078 4.634065 31 C 3.668599 3.103782 2.557277 3.122684 3.614824 32 H 3.131498 4.464129 5.221923 6.638111 7.639217 33 H 1.080374 2.860538 3.598414 4.874905 5.922679 34 H 4.402954 2.664274 1.930553 2.481557 3.076715 35 H 4.909627 2.738037 2.163824 1.091717 2.153292 36 H 8.162205 5.770383 5.884770 4.952556 5.661488 37 H 8.609220 6.547648 6.810488 6.305242 7.047583 38 H 10.073044 8.327188 8.544894 8.268952 8.869994 39 H 8.618390 7.278165 6.937973 7.076284 7.229340 40 H 6.860573 5.149765 4.633877 4.619329 4.804934 41 H 4.035636 3.830584 2.733479 3.865118 3.816592 42 H 5.526372 6.123576 5.431235 6.168405 6.054532 43 H 4.998981 5.062659 4.689747 5.088637 5.344814 44 H 2.720009 1.089653 2.184922 2.812921 4.225002 45 H 3.297556 1.089277 2.176729 2.737804 4.183527 46 H 6.080234 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244453 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771720 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254442 5.761815 10.288134 6.767203 27 C 4.877260 7.243173 6.561539 10.529918 7.377566 28 C 6.126794 8.530549 7.910205 11.865513 8.754878 29 C 6.576018 8.989354 8.553842 12.909687 9.549055 30 C 5.870180 8.219181 7.962880 12.722578 9.092997 31 C 4.531502 6.861746 6.611896 11.479013 7.764490 32 H 6.786236 7.985507 7.083672 8.881465 7.164869 33 H 5.739797 7.647138 7.230568 11.274406 8.085671 34 H 2.440167 4.189446 3.174844 7.094357 3.780338 35 H 2.120359 4.267169 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742020 2.723897 4.581598 2.158321 38 H 6.858760 5.066110 4.644114 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673275 3.401507 40 H 3.784650 4.022175 2.686877 4.590108 2.148096 41 H 4.899688 7.145391 6.290318 9.774559 6.920000 42 H 7.639168 10.054619 9.629362 13.927628 10.618845 43 H 6.510985 8.775602 8.659553 13.611217 9.864638 44 H 3.387409 5.160542 5.010292 9.858592 6.122772 45 H 2.569727 3.956294 3.547289 8.105654 4.479171 46 H 2.769324 4.791360 4.198141 8.597425 5.102168 47 H 2.685115 4.464711 4.392234 9.448152 5.588240 48 H 3.436938 5.698731 5.407194 10.257787 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070646 9.025597 7.924994 6.718393 27 C 8.702115 9.608983 9.365624 8.151572 7.069286 28 C 10.082217 10.990387 10.724510 9.489497 8.430278 29 C 10.838914 11.846037 11.706390 10.526752 9.387002 30 C 10.316534 11.422571 11.444980 10.360285 9.132842 31 C 8.963039 10.091858 10.173762 9.140335 7.882240 32 H 7.933157 8.371722 8.094759 7.336711 6.840934 33 H 9.088269 10.046487 10.107259 9.217179 8.168649 34 H 5.104770 5.995515 5.839044 4.726580 3.538828 35 H 6.797028 8.065429 8.393812 7.543029 6.170839 36 H 2.929247 4.246308 5.260327 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263461 9.056083 8.681116 7.414152 6.432764 42 H 11.915622 12.912003 12.743967 11.543896 10.425603 43 H 11.040882 12.199000 12.304974 11.266948 10.007014 44 H 7.076634 8.228829 8.539774 7.771832 6.543368 45 H 5.409875 6.502997 6.797821 6.086155 4.904896 46 H 6.455279 7.445017 7.325368 6.172363 4.940680 47 H 6.782674 7.941604 8.097429 7.135886 5.821803 48 H 7.837344 8.942441 8.944971 7.838062 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612858 6.429516 7.189278 7.200355 33 H 3.166057 3.689833 4.094495 4.083603 3.606113 34 H 3.200411 3.617336 4.999666 5.880581 5.636091 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.308999 8.318835 9.600987 10.029789 9.215802 37 H 8.331437 9.142354 10.508231 11.151018 10.504479 38 H 10.045932 10.630024 12.013180 12.838801 12.368850 39 H 8.148928 8.191541 9.476918 10.606736 10.581655 40 H 5.904824 6.139067 7.477994 8.484399 8.322680 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988213 4.920623 4.975769 4.040424 45 H 3.461014 4.488535 5.708027 6.129240 5.423523 46 H 3.319632 3.649042 4.727758 5.433461 5.217266 47 H 4.007835 4.724256 5.633811 5.956961 5.404924 48 H 2.671944 3.194771 3.927324 4.236440 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108867 4.161423 0.000000 34 H 4.434559 5.024649 4.982094 0.000000 35 H 2.827982 7.126644 4.779800 3.483583 0.000000 36 H 7.861032 8.796509 8.574233 5.230111 5.211525 37 H 9.129063 8.394285 9.261564 5.632546 6.806433 38 H 11.022706 9.124442 10.880930 7.017717 8.931499 39 H 9.437527 7.383183 9.493993 5.012684 8.081805 40 H 7.130657 6.480283 7.591223 2.756588 5.632988 41 H 3.363420 5.278904 4.253265 3.182831 4.521332 42 H 3.383811 7.967545 4.847947 6.933367 6.052492 43 H 2.132504 7.986098 4.103014 6.554082 4.562789 44 H 2.800206 5.158835 2.677557 3.644834 2.561065 45 H 4.099030 4.602620 3.783846 2.559400 3.028842 46 H 4.242157 7.415415 6.259523 2.653525 3.060121 47 H 4.428735 8.596352 6.840297 3.881586 2.514094 48 H 3.069369 7.887895 5.750521 3.754542 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221340 8.814970 10.099487 7.351495 5.456582 42 H 11.091054 12.233272 13.909958 11.582867 9.502741 43 H 9.723371 11.145018 13.113410 11.541144 9.239223 44 H 6.056200 7.087200 9.032639 8.286724 6.107777 45 H 4.864759 5.513140 7.318808 6.656015 4.598778 46 H 5.798902 6.885439 8.468970 6.399648 4.061944 47 H 5.351665 6.963044 8.869697 7.555594 5.164584 48 H 6.691889 8.110854 9.929648 8.105715 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974883 4.514108 0.000000 45 H 4.571365 7.187004 6.069618 1.770110 0.000000 46 H 3.490852 6.387160 6.050615 4.763283 4.411687 47 H 4.893548 6.870050 5.983098 4.908913 4.829180 48 H 3.558000 5.131485 4.544759 4.417722 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492848379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000008 -0.000019 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000010 0.000000736 0.000000227 2 9 0.000000264 0.000001125 0.000000680 3 9 -0.000000509 0.000000435 -0.000000003 4 8 -0.000000224 0.000000038 -0.000000065 5 7 0.000000672 -0.000000180 0.000000249 6 7 0.000000725 -0.000000516 0.000000264 7 7 0.000000870 -0.000000574 0.000000442 8 7 -0.000000102 -0.000000145 -0.000000012 9 7 -0.000000492 -0.000002118 -0.000001159 10 6 0.000001056 -0.000000854 0.000000316 11 6 0.000001100 0.000000043 0.000000513 12 6 0.000000441 0.000000159 0.000000433 13 6 0.000000239 0.000000387 0.000000248 14 6 -0.000000289 0.000000475 0.000000163 15 6 -0.000000557 0.000000842 -0.000000058 16 6 -0.000000418 0.000000736 0.000000111 17 6 -0.000000117 0.000000316 0.000000081 18 6 -0.000000090 -0.000000000 -0.000000365 19 6 -0.000000380 -0.000001796 -0.000000943 20 6 -0.000000237 -0.000000529 -0.000000264 21 6 -0.000000109 -0.000000676 -0.000000325 22 6 -0.000000155 -0.000001088 -0.000000512 23 6 -0.000000382 -0.000001334 -0.000000747 24 6 -0.000000507 -0.000001175 -0.000000840 25 6 -0.000000355 -0.000000811 -0.000000603 26 6 -0.000000022 0.000000524 0.000000281 27 6 -0.000000189 0.000000376 0.000000029 28 6 -0.000000010 0.000000534 -0.000000002 29 6 -0.000000120 0.000000963 0.000000402 30 6 0.000000163 0.000001146 0.000000513 31 6 0.000000244 0.000000967 0.000000432 32 1 0.000001028 -0.000001149 0.000000166 33 1 0.000000943 0.000000157 0.000000676 34 1 -0.000000147 -0.000000130 -0.000000214 35 1 -0.000000067 0.000000910 0.000000369 36 1 -0.000000021 0.000000241 0.000000069 37 1 0.000000084 -0.000000481 -0.000000153 38 1 -0.000000036 -0.000001223 -0.000000508 39 1 -0.000000640 -0.000001391 -0.000000950 40 1 -0.000000564 -0.000000626 -0.000000569 41 1 -0.000000290 0.000000073 -0.000000129 42 1 -0.000000062 0.000001100 0.000000405 43 1 0.000000273 0.000001433 0.000000744 44 1 0.000000670 0.000000448 0.000000628 45 1 0.000000551 0.000000026 0.000000337 46 1 -0.000000810 0.000000549 -0.000000290 47 1 -0.000000779 0.000001047 -0.000000071 48 1 -0.000000656 0.000001011 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000046 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 19 88 DE= -2.96D-11 DEPred=-5.03D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00285 0.00310 0.00463 0.00582 Eigenvalues --- 0.00857 0.01028 0.01307 0.01533 0.01658 Eigenvalues --- 0.01854 0.01985 0.02101 0.02126 0.02142 Eigenvalues --- 0.02178 0.02190 0.02218 0.02232 0.02237 Eigenvalues --- 0.02240 0.02244 0.02264 0.02274 0.02288 Eigenvalues --- 0.02295 0.02303 0.02313 0.02355 0.02487 Eigenvalues --- 0.02524 0.02911 0.03034 0.03500 0.04387 Eigenvalues --- 0.04857 0.04976 0.05168 0.05454 0.05552 Eigenvalues --- 0.05613 0.06001 0.06750 0.07148 0.07360 Eigenvalues --- 0.07670 0.08557 0.08697 0.09593 0.12765 Eigenvalues --- 0.15097 0.15523 0.15825 0.15980 0.15987 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16024 0.16082 0.16253 0.17367 0.17631 Eigenvalues --- 0.18930 0.19536 0.21472 0.22019 0.22103 Eigenvalues --- 0.22719 0.23086 0.23308 0.23467 0.23713 Eigenvalues --- 0.24125 0.24611 0.24917 0.25004 0.25053 Eigenvalues --- 0.25308 0.25702 0.25820 0.26861 0.27461 Eigenvalues --- 0.28580 0.29519 0.29624 0.30539 0.31342 Eigenvalues --- 0.33124 0.33636 0.34176 0.34534 0.34665 Eigenvalues --- 0.34712 0.35020 0.35024 0.35390 0.35491 Eigenvalues --- 0.35542 0.35573 0.35602 0.35626 0.35732 Eigenvalues --- 0.35975 0.36021 0.36129 0.36355 0.37634 Eigenvalues --- 0.39340 0.40617 0.40935 0.42779 0.42805 Eigenvalues --- 0.43556 0.45297 0.45977 0.46116 0.46970 Eigenvalues --- 0.47179 0.47460 0.47525 0.48003 0.48244 Eigenvalues --- 0.48605 0.49252 0.50355 0.51599 0.52543 Eigenvalues --- 0.52894 0.53828 0.54692 0.56111 0.60102 Eigenvalues --- 0.67235 0.67525 1.31000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.21616327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39300497D-03 Quartic linear search produced a step of -0.29126. Iteration 1 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 0.00000 -0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 -0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 -0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64232 0.00000 -0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 -0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15217 0.00000 -0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 0.00000 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-3.12023 D28 0.01304 0.00000 -0.00000 0.00000 0.00000 0.01304 D29 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D30 0.92747 -0.00000 -0.00000 0.00000 0.00000 0.92748 D31 3.04251 0.00000 -0.00000 0.00000 0.00000 3.04252 D32 -1.12208 0.00000 -0.00000 0.00000 0.00000 -1.12207 D33 3.05316 -0.00000 -0.00000 0.00000 0.00000 3.05316 D34 -1.11499 0.00000 -0.00000 0.00000 0.00000 -1.11498 D35 1.00361 0.00000 -0.00000 0.00000 0.00000 1.00361 D36 -1.13975 -0.00000 -0.00000 0.00000 0.00000 -1.13975 D37 0.97529 0.00000 -0.00000 0.00000 0.00000 0.97529 D38 3.09389 0.00000 -0.00000 0.00000 0.00000 3.09389 D39 -1.05532 -0.00000 0.00000 0.00000 0.00000 -1.05532 D40 1.07456 0.00000 0.00000 0.00000 0.00000 1.07456 D41 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D42 3.11846 -0.00000 0.00000 0.00000 0.00000 3.11847 D43 -1.03484 0.00000 0.00000 0.00000 0.00000 -1.03484 D44 1.03060 -0.00000 0.00000 0.00000 0.00000 1.03061 D45 1.00824 -0.00000 0.00000 0.00000 0.00000 1.00825 D46 3.13812 0.00000 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0.00429 D101 -3.12678 0.00000 0.00000 -0.00000 0.00000 -3.12678 D102 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.826289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978129 7.926435 6.673796 2 9 0 -1.988851 10.819398 2.821668 3 9 0 2.368152 9.375478 -0.054389 4 8 0 1.084418 8.418274 4.470437 5 7 0 1.125780 11.197760 5.089105 6 7 0 2.143742 10.918693 5.934767 7 7 0 2.701434 12.623947 4.566406 8 7 0 -0.492434 7.381503 6.490009 9 7 0 3.769464 4.254656 11.989874 10 6 0 3.060362 11.797190 5.582693 11 6 0 1.479447 12.213722 4.284220 12 6 0 -0.101777 10.427966 5.116085 13 6 0 -0.055049 9.191347 4.179925 14 6 0 -1.351269 8.339414 4.374022 15 6 0 -1.369233 7.118140 3.444043 16 6 0 -1.478481 7.879644 5.803464 17 6 0 -2.193903 7.228569 8.034226 18 6 0 -0.874597 7.012629 7.765504 19 6 0 2.985452 4.722409 11.278443 20 6 0 0.120966 6.429658 8.682226 21 6 0 -0.114480 6.371211 10.060156 22 6 0 0.818233 5.809902 10.914099 23 6 0 2.013889 5.301705 10.397128 24 6 0 2.264377 5.361678 9.023631 25 6 0 1.322404 5.922163 8.177885 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179240 9.294622 1.966536 28 6 0 1.283833 9.733945 0.658680 29 6 0 0.321194 10.524499 0.058038 30 6 0 -0.790605 10.885538 0.808423 31 6 0 -0.892530 10.445718 2.114775 32 1 0 4.019156 11.848626 6.079454 33 1 0 0.823864 12.619186 3.527241 34 1 0 0.912126 7.972868 5.323130 35 1 0 -2.207681 8.975053 4.140854 36 1 0 -2.744174 7.002751 8.934829 37 1 0 -1.027556 6.781967 10.475304 38 1 0 0.628902 5.770707 11.980349 39 1 0 3.191611 4.967452 8.624418 40 1 0 1.511120 5.963273 7.112426 41 1 0 1.954123 8.677046 2.399301 42 1 0 0.441632 10.846927 -0.968927 43 1 0 -1.578959 11.502563 0.394465 44 1 0 -0.929814 11.080976 4.841719 45 1 0 -0.239753 10.104718 6.147102 46 1 0 -0.487252 6.499175 3.616931 47 1 0 -2.260346 6.514496 3.627481 48 1 0 -1.377480 7.428142 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918007 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482233 3.871092 5.596403 2.847806 0.000000 6 N 5.977737 5.174899 6.188851 3.085211 1.352505 7 N 7.665842 5.319707 5.658214 4.506843 2.188586 8 N 2.551354 5.245485 7.415392 2.764060 4.375496 9 N 9.341984 12.661360 13.162476 9.004839 10.139841 10 C 7.255110 5.837285 6.174183 4.069218 2.084599 11 C 6.630301 4.014012 5.260129 3.820491 1.343540 12 C 4.117951 2.996434 5.825984 2.421318 1.449209 13 C 4.045218 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849319 15 C 3.697727 3.804023 5.594878 2.960446 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278127 17 C 1.718370 6.332997 9.531383 4.986319 5.953865 18 C 2.540023 6.338341 8.789153 4.083019 5.355366 19 C 8.187359 11.551364 12.266426 7.976358 9.148577 20 C 3.984786 7.620190 9.489792 4.756260 6.054335 21 C 4.699643 8.700308 10.839424 6.072297 7.038834 22 C 6.072252 9.922813 11.637153 6.956669 7.940665 23 C 6.758155 10.190901 11.222982 6.760368 7.982938 24 C 6.291548 9.291986 9.926319 5.609515 7.129990 25 C 4.977346 7.977241 8.988288 4.475754 6.116465 26 C 5.273670 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654524 3.657216 28 C 7.590325 4.070281 1.346371 4.037356 4.668661 29 C 7.836053 3.613990 2.350091 4.948531 5.139287 30 C 6.924171 2.343784 3.605895 4.797233 4.700452 31 C 5.610809 1.356928 4.059894 3.683476 3.672298 32 H 8.043558 6.911485 6.816620 4.792592 3.126666 33 H 6.810129 3.412980 5.072922 4.313370 2.133313 34 H 4.118317 4.772391 5.745002 0.977321 3.240423 35 H 2.847627 2.278102 6.220825 3.355078 4.117229 36 H 2.453610 7.246244 10.609984 6.049183 6.882168 37 H 4.423348 8.706496 11.363607 6.572394 7.290214 38 H 6.768851 10.780694 12.682835 7.975957 8.785729 39 H 7.115209 9.734186 9.768852 5.796895 7.455389 40 H 4.919325 7.364941 7.983789 3.631695 5.625137 41 H 6.569766 4.507229 2.584536 2.261184 3.778253 42 H 8.867652 4.502956 2.590950 5.991511 6.106626 43 H 7.360459 2.554612 4.506179 5.763676 5.426616 44 H 4.183686 2.295777 6.144688 3.359310 2.073718 45 H 3.538506 3.824739 6.766939 2.721898 2.044207 46 H 4.193561 4.642367 5.468551 2.623273 5.181300 47 H 3.433485 4.388078 6.569961 3.939847 5.961138 48 H 4.592868 3.471894 4.882126 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446283 6.433060 0.000000 9 N 9.149682 11.238043 7.628202 0.000000 10 C 1.317537 1.358380 5.739675 9.921926 0.000000 11 C 2.200613 1.319532 5.666054 11.312295 2.087780 12 C 2.439962 3.603120 3.364702 10.017248 3.477301 13 C 3.301193 4.419311 2.967040 9.999656 4.296971 14 C 4.615595 5.900732 2.476407 10.045315 5.734073 15 C 5.743598 6.938584 3.180574 10.374824 6.788862 16 C 4.730070 6.442857 1.300684 8.885558 5.999750 17 C 6.069589 8.068469 2.302822 7.749391 7.381708 18 C 5.264913 7.383028 1.381667 6.857042 6.568149 19 C 8.225405 10.371423 6.488109 1.157412 9.082935 20 C 5.638404 7.871976 2.467404 5.383559 6.859851 21 C 6.542018 8.786773 3.729543 4.825831 7.718066 22 C 7.256064 9.501098 4.874459 3.505118 8.324581 23 C 7.174961 9.385374 5.086530 2.591370 8.152619 24 C 6.358935 8.532199 4.254285 3.505622 7.340944 25 C 5.538184 7.736822 2.876149 4.827002 6.653680 26 C 4.022533 4.375433 4.426658 11.337054 4.657477 27 C 4.394854 4.490079 5.188095 11.514245 4.783102 28 C 5.475415 5.062808 6.534027 12.829533 5.626627 29 C 6.165470 5.513493 7.204906 13.912951 6.296396 30 C 5.906852 5.416534 6.681885 13.776344 6.201186 31 C 4.902550 4.865362 5.356507 12.553128 5.429391 32 H 2.098305 2.151006 6.362247 9.626204 1.081065 33 H 3.229542 2.145963 6.159867 12.257980 3.146822 34 H 3.250979 5.040515 1.919403 8.150764 4.394056 35 H 5.092225 6.131471 3.316626 10.936888 6.147816 36 H 6.944545 8.963013 3.345285 7.701481 8.241122 37 H 6.912750 9.107643 4.065510 5.629621 8.111792 38 H 8.083660 10.306737 5.830599 3.487353 9.119238 39 H 6.614342 8.679265 4.894439 3.488307 7.477609 40 H 5.132570 7.229360 2.532391 5.639946 6.226943 41 H 4.190521 4.564302 4.939430 10.715973 4.592717 42 H 7.110789 6.237340 8.277522 14.915194 7.119302 43 H 6.700326 6.081477 7.437697 14.683028 6.966191 44 H 3.266166 3.955062 4.073606 10.944313 4.121105 45 H 2.527586 4.182786 2.756326 9.188854 3.751504 46 H 5.641510 6.970083 3.005513 9.657312 6.672237 47 H 6.642027 7.926301 3.474376 10.554388 7.748526 48 H 6.090405 6.952463 4.187074 11.338861 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976868 2.526381 1.506942 2.481671 17 C 7.239323 4.809228 4.825228 3.916771 4.664981 18 C 6.686721 4.391036 4.274909 3.672836 4.350957 19 C 10.358909 8.947571 8.922164 8.919692 9.277965 20 C 7.392113 5.362224 5.284754 4.937132 5.489378 21 C 8.368811 6.395410 6.521796 6.142930 6.775342 22 C 9.241289 7.469264 7.585901 7.340148 7.892923 23 C 9.242794 7.657937 7.619936 7.538552 7.942943 24 C 8.368312 6.821648 6.596028 6.599899 6.886224 25 C 7.400608 5.630734 5.344962 5.240325 5.575350 26 C 3.313265 2.515617 1.525463 2.537334 2.997961 27 C 3.739376 3.584011 2.536381 3.621035 3.662624 28 C 4.396828 4.719114 3.806072 4.763638 4.651822 29 C 4.696343 5.076619 4.348426 5.118540 5.091744 30 C 4.358712 4.386320 3.844262 4.417079 4.634068 31 C 3.668597 3.103782 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221923 6.638112 7.639217 33 H 1.080373 2.860538 3.598411 4.874904 5.922677 34 H 4.402957 2.664277 1.930553 2.481556 3.076707 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162191 5.770370 5.884765 4.952556 5.661494 37 H 8.609213 6.547641 6.810482 6.305241 7.047580 38 H 10.073047 8.327189 8.544892 8.268951 8.869985 39 H 8.618425 7.278188 6.937983 7.076281 7.229319 40 H 6.860602 5.149786 4.633887 4.619326 4.804913 41 H 4.035631 3.830583 2.733478 3.865118 3.816592 42 H 5.526367 6.123577 5.431235 6.168405 6.054535 43 H 4.998979 5.062660 4.689748 5.088637 5.344818 44 H 2.720011 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737806 4.183528 46 H 6.080233 4.222731 2.784161 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869690 6.254439 5.761814 10.288136 6.767203 27 C 4.877259 7.243171 6.561537 10.529917 7.377565 28 C 6.126794 8.530547 7.910204 11.865511 8.754877 29 C 6.576017 8.989351 8.553840 12.909687 9.549055 30 C 5.870178 8.219177 7.962879 12.722581 9.092997 31 C 4.531501 6.861743 6.611895 11.479016 7.764492 32 H 6.786236 7.985497 7.083675 8.881498 7.164882 33 H 5.739794 7.647128 7.230568 11.274426 8.085679 34 H 2.440166 4.189443 3.174843 7.094358 3.780339 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644114 2.673000 3.401445 39 H 6.184529 5.870668 4.631904 2.673274 3.401507 40 H 3.784649 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774556 6.919998 42 H 7.639167 10.054616 9.629360 13.927627 10.618844 43 H 6.510983 8.775598 8.659552 13.611220 9.864639 44 H 3.387405 5.160529 5.010291 9.858605 6.122777 45 H 2.569725 3.956282 3.547289 8.105668 4.479178 46 H 2.769324 4.791363 4.198134 8.597402 5.102154 47 H 2.685116 4.464719 4.392229 9.448132 5.588228 48 H 3.436938 5.698734 5.407189 10.257769 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070645 9.025598 7.924999 6.718397 27 C 8.702111 9.608980 9.365623 8.151574 7.069288 28 C 10.082213 10.990383 10.724509 9.489499 8.430279 29 C 10.838911 11.846035 11.706390 10.526754 9.387004 30 C 10.316533 11.422570 11.444982 10.360288 9.132845 31 C 8.963038 10.091858 10.173765 9.140340 7.882245 32 H 7.933159 8.371732 8.094787 7.336752 6.840968 33 H 9.088271 10.046494 10.107276 9.217201 8.168668 34 H 5.104767 5.995513 5.839045 4.726585 3.538834 35 H 6.797030 8.065431 8.393813 7.543029 6.170839 36 H 2.929248 4.246309 5.260327 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263456 9.056078 8.681113 7.414153 6.432766 42 H 11.915619 12.912000 12.743966 11.543897 10.425604 43 H 11.040882 12.199001 12.304977 11.266952 10.007017 44 H 7.076634 8.228833 8.539785 7.771848 6.543381 45 H 5.409876 6.503002 6.797834 6.086174 4.904913 46 H 6.455268 7.445001 7.325347 6.172338 4.940657 47 H 6.782668 7.941594 8.097411 7.135863 5.821781 48 H 7.837337 8.942430 8.944955 7.838043 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612857 6.429514 7.189276 7.200354 33 H 3.166052 3.689827 4.094488 4.083596 3.606108 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308994 8.318832 9.600985 10.029787 9.215798 37 H 8.331432 9.142348 10.508225 11.151014 10.504476 38 H 10.045929 10.630019 12.013175 12.838798 12.368849 39 H 8.148935 8.191546 9.476922 10.606740 10.581661 40 H 5.904831 6.139073 7.477998 8.484403 8.322684 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649044 4.727762 5.433465 5.217271 47 H 4.007836 4.724256 5.633812 5.956963 5.404927 48 H 2.671946 3.194771 3.927325 4.236443 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024656 4.982096 0.000000 35 H 2.827981 7.126647 4.779800 3.483582 0.000000 36 H 7.861027 8.796494 8.574220 5.230108 5.211525 37 H 9.129060 8.394274 9.261558 5.632540 6.806436 38 H 11.022705 9.124444 10.880933 7.017713 8.931501 39 H 9.437534 7.383240 9.494023 5.012692 8.081805 40 H 7.130663 6.480328 7.591248 2.756600 5.632987 41 H 3.363420 5.278902 4.253258 3.182829 4.521331 42 H 3.383811 7.967543 4.847940 6.933365 6.052490 43 H 2.132504 7.986098 4.103010 6.554082 4.562788 44 H 2.800208 5.158835 2.677560 3.644837 2.561068 45 H 4.099032 4.602619 3.783848 2.559402 3.028847 46 H 4.242161 7.415414 6.259521 2.653515 3.060121 47 H 4.428737 8.596352 6.840296 3.881579 2.514094 48 H 3.069373 7.887894 5.750519 3.754534 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814962 10.099480 7.351499 5.456588 42 H 11.091052 12.233267 13.909954 11.582870 9.502744 43 H 9.723367 11.145016 13.113411 11.541150 9.239227 44 H 6.056185 7.087193 9.032640 8.286744 6.107794 45 H 4.864745 5.513133 7.318810 6.656039 4.598801 46 H 5.798907 6.885432 8.468956 6.399620 4.061917 47 H 5.351675 6.963045 8.869689 7.555565 5.164557 48 H 6.691894 8.110852 9.929640 8.105693 5.719919 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571363 7.187004 6.069620 1.770110 0.000000 46 H 3.490853 6.387164 6.050620 4.763284 4.411685 47 H 4.893547 6.870052 5.983101 4.908914 4.829181 48 H 3.557997 5.131488 4.544764 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492712928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000015 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2219. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1399 612. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000039 0.000000655 0.000000243 2 9 0.000000401 0.000001107 0.000000669 3 9 -0.000000396 0.000000397 -0.000000082 4 8 -0.000000157 -0.000000038 -0.000000060 5 7 0.000000865 -0.000000109 0.000000451 6 7 0.000000569 -0.000000562 -0.000000023 7 7 0.000001115 -0.000000381 0.000000409 8 7 -0.000000160 0.000000146 -0.000000134 9 7 -0.000000489 -0.000002093 -0.000001158 10 6 0.000000977 -0.000000911 0.000000421 11 6 0.000000752 -0.000000313 0.000000604 12 6 0.000000587 0.000000261 0.000000402 13 6 0.000000036 0.000000350 0.000000126 14 6 -0.000000166 0.000000685 0.000000207 15 6 -0.000000629 0.000000870 -0.000000027 16 6 -0.000000253 0.000000460 0.000000045 17 6 -0.000000179 0.000000258 0.000000076 18 6 -0.000000165 -0.000000082 -0.000000160 19 6 -0.000000408 -0.000001807 -0.000000949 20 6 -0.000000219 -0.000000521 -0.000000269 21 6 -0.000000118 -0.000000696 -0.000000310 22 6 -0.000000157 -0.000001102 -0.000000554 23 6 -0.000000334 -0.000001343 -0.000000794 24 6 -0.000000481 -0.000001166 -0.000000738 25 6 -0.000000386 -0.000000769 -0.000000592 26 6 -0.000000011 0.000000556 0.000000204 27 6 -0.000000199 0.000000366 0.000000055 28 6 -0.000000154 0.000000547 0.000000108 29 6 -0.000000047 0.000000970 0.000000329 30 6 0.000000134 0.000001148 0.000000583 31 6 0.000000137 0.000000937 0.000000516 32 1 0.000001055 -0.000001137 0.000000163 33 1 0.000000949 0.000000231 0.000000656 34 1 -0.000000164 -0.000000136 -0.000000169 35 1 -0.000000010 0.000000954 0.000000354 36 1 -0.000000025 0.000000246 0.000000075 37 1 0.000000071 -0.000000524 -0.000000162 38 1 -0.000000051 -0.000001252 -0.000000506 39 1 -0.000000642 -0.000001343 -0.000000947 40 1 -0.000000538 -0.000000608 -0.000000595 41 1 -0.000000315 0.000000079 -0.000000167 42 1 -0.000000065 0.000001109 0.000000389 43 1 0.000000277 0.000001450 0.000000742 44 1 0.000000640 0.000000460 0.000000588 45 1 0.000000527 0.000000029 0.000000326 46 1 -0.000000782 0.000000547 -0.000000272 47 1 -0.000000778 0.000001052 -0.000000066 48 1 -0.000000656 0.000001026 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000050 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 19 89 DE= 1.59D-11 DEPred=-8.83D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00285 0.00310 0.00457 0.00675 Eigenvalues --- 0.00856 0.01025 0.01327 0.01586 0.01656 Eigenvalues --- 0.01856 0.01978 0.02079 0.02126 0.02142 Eigenvalues --- 0.02178 0.02190 0.02218 0.02231 0.02236 Eigenvalues --- 0.02238 0.02246 0.02264 0.02270 0.02285 Eigenvalues --- 0.02296 0.02306 0.02328 0.02364 0.02494 Eigenvalues --- 0.02527 0.02903 0.02958 0.03498 0.04404 Eigenvalues --- 0.04862 0.04963 0.05163 0.05451 0.05556 Eigenvalues --- 0.05616 0.05994 0.06744 0.07151 0.07536 Eigenvalues --- 0.07826 0.08557 0.08611 0.09611 0.12782 Eigenvalues --- 0.15149 0.15409 0.15828 0.15980 0.15983 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16011 Eigenvalues --- 0.16023 0.16087 0.16267 0.17329 0.17665 Eigenvalues --- 0.18868 0.19514 0.21618 0.21984 0.22037 Eigenvalues --- 0.22843 0.23101 0.23260 0.23488 0.23711 Eigenvalues --- 0.24129 0.24615 0.24922 0.25004 0.25056 Eigenvalues --- 0.25318 0.25797 0.25850 0.26594 0.27545 Eigenvalues --- 0.28581 0.29557 0.29656 0.30564 0.31397 Eigenvalues --- 0.33125 0.33614 0.34229 0.34545 0.34687 Eigenvalues --- 0.34711 0.34954 0.35031 0.35333 0.35493 Eigenvalues --- 0.35534 0.35573 0.35602 0.35619 0.35745 Eigenvalues --- 0.35971 0.35998 0.36124 0.36384 0.37662 Eigenvalues --- 0.39142 0.40513 0.40952 0.42754 0.42795 Eigenvalues --- 0.43538 0.45330 0.45898 0.46119 0.46951 Eigenvalues --- 0.47093 0.47418 0.47485 0.48057 0.48271 Eigenvalues --- 0.48610 0.49441 0.49990 0.51555 0.52564 Eigenvalues --- 0.52893 0.53852 0.54556 0.56103 0.60083 Eigenvalues --- 0.67327 0.67653 1.30927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.27372726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04104337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49356 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45793 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91520 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 0.00000 0.00000 0.00001 0.00001 2.15741 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 -0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11457 -0.00000 0.00000 -0.00000 -0.00000 -3.11458 D5 1.27170 0.00000 0.00000 -0.00002 -0.00002 1.27168 D6 -0.83568 -0.00000 0.00000 -0.00002 -0.00002 -0.83570 D7 -2.93454 0.00000 0.00000 -0.00002 -0.00002 -2.93456 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000041 0.000004 NO Predicted change in Energy=-2.154067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978148 7.926368 6.673767 2 9 0 -1.988839 10.819425 2.821692 3 9 0 2.368125 9.375475 -0.054410 4 8 0 1.084410 8.418247 4.470419 5 7 0 1.125803 11.197729 5.089113 6 7 0 2.143769 10.918638 5.934764 7 7 0 2.701471 12.623903 4.566421 8 7 0 -0.492435 7.381508 6.490007 9 7 0 3.769484 4.254749 11.989907 10 6 0 3.060396 11.797128 5.582694 11 6 0 1.479477 12.213696 4.284238 12 6 0 -0.101762 10.427947 5.116090 13 6 0 -0.055050 9.191336 4.179920 14 6 0 -1.351278 8.339416 4.374017 15 6 0 -1.369266 7.118154 3.444023 16 6 0 -1.478487 7.879628 5.803453 17 6 0 -2.193920 7.228510 8.034200 18 6 0 -0.874604 7.012610 7.765493 19 6 0 2.985467 4.722482 11.278468 20 6 0 0.120964 6.429661 8.682224 21 6 0 -0.114501 6.371192 10.060150 22 6 0 0.818217 5.809906 10.914101 23 6 0 2.013899 5.301754 10.397144 24 6 0 2.264405 5.361748 9.023651 25 6 0 1.322426 5.922211 8.177897 26 6 0 0.070068 9.649268 2.730203 27 6 0 1.179225 9.294615 1.966522 28 6 0 1.283815 9.733949 0.658671 29 6 0 0.321182 10.524522 0.058042 30 6 0 -0.790607 10.885568 0.808440 31 6 0 -0.892528 10.445737 2.114788 32 1 0 4.019194 11.848547 6.079449 33 1 0 0.823892 12.619178 3.527270 34 1 0 0.912122 7.972849 5.323117 35 1 0 -2.207684 8.975068 4.140863 36 1 0 -2.744195 7.002670 8.934795 37 1 0 -1.027597 6.781915 10.475288 38 1 0 0.628872 5.770695 11.980348 39 1 0 3.191658 4.967557 8.624449 40 1 0 1.511157 5.963337 7.112441 41 1 0 1.954104 8.677024 2.399276 42 1 0 0.441617 10.846958 -0.968920 43 1 0 -1.578955 11.502608 0.394492 44 1 0 -0.929792 11.080969 4.841731 45 1 0 -0.239739 10.104692 6.147105 46 1 0 -0.487291 6.499175 3.616897 47 1 0 -2.260386 6.514519 3.627459 48 1 0 -1.377516 7.428169 2.397792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918027 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647695 4.234243 4.799821 0.000000 5 N 5.482275 3.871086 5.596410 2.847809 0.000000 6 N 5.977778 5.174892 6.188853 3.085207 1.352506 7 N 7.665886 5.319701 5.658223 4.506844 2.188586 8 N 2.551354 5.245477 7.415396 2.764056 4.375471 9 N 9.341984 12.661336 13.162493 9.004835 10.139772 10 C 7.255152 5.837278 6.174187 4.069215 2.084599 11 C 6.630343 4.014006 5.260139 3.820494 1.343539 12 C 4.117991 2.996427 5.825986 2.421320 1.449209 13 C 4.045234 2.869668 4.882134 1.407276 2.499332 14 C 2.847133 2.994435 5.875231 2.438870 3.849318 15 C 3.697697 3.804021 5.594874 2.960449 5.057136 16 C 1.734536 4.218265 7.165790 2.938628 4.278131 17 C 1.718370 6.333006 9.531386 4.986327 5.953889 18 C 2.540022 6.338338 8.789159 4.083022 5.355358 19 C 8.187360 11.551342 12.266441 7.976355 9.148513 20 C 3.984786 7.620179 9.489801 4.756260 6.054306 21 C 4.699642 8.700298 10.839440 6.072307 7.038822 22 C 6.072251 9.922798 11.637170 6.956677 7.940638 23 C 6.758155 10.190881 11.222996 6.760366 7.982883 24 C 6.291549 9.291965 9.926326 5.609501 7.129914 25 C 4.977347 7.977224 8.988292 4.475739 6.116399 26 C 5.273680 2.369966 3.620787 2.360646 3.012767 27 C 6.427597 3.618424 2.346101 2.654526 3.657222 28 C 7.590327 4.070281 1.346371 4.037358 4.668666 29 C 7.836057 3.613990 2.350092 4.948533 5.139289 30 C 6.924180 2.343784 3.605895 4.797234 4.700451 31 C 5.610822 1.356928 4.059894 3.683476 3.672297 32 H 8.043600 6.911478 6.816622 4.792587 3.126666 33 H 6.810170 3.412977 5.072938 4.313377 2.133313 34 H 4.118327 4.772388 5.745006 0.977321 3.240411 35 H 2.847628 2.278104 6.220826 3.355077 4.117224 36 H 2.453610 7.246255 10.609987 6.049193 6.882200 37 H 4.423345 8.706492 11.363627 6.572413 7.290228 38 H 6.768849 10.780680 12.682856 7.975969 8.785713 39 H 7.115211 9.734161 9.768855 5.796872 7.455293 40 H 4.919328 7.364923 7.983786 3.631664 5.625052 41 H 6.569769 4.507229 2.584535 2.261187 3.778262 42 H 8.867655 4.502956 2.590950 5.991513 6.106629 43 H 7.360470 2.554612 4.506179 5.763677 5.426613 44 H 4.183733 2.295766 6.144686 3.359311 2.073717 45 H 3.538552 3.824731 6.766942 2.721901 2.044207 46 H 4.193531 4.642365 5.468546 2.623278 5.181304 47 H 3.433438 4.388076 6.569957 3.939850 5.961137 48 H 4.592841 3.471890 4.882122 3.367063 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446252 6.433034 0.000000 9 N 9.149597 11.237951 7.628203 0.000000 10 C 1.317537 1.358380 5.739646 9.921828 0.000000 11 C 2.200613 1.319533 5.666030 11.312220 2.087780 12 C 2.439962 3.603120 3.364679 10.017199 3.477301 13 C 3.301190 4.419311 2.967033 9.999643 4.296968 14 C 4.615590 5.900731 2.476411 10.045322 5.734069 15 C 5.743595 6.938584 3.180598 10.374873 6.788860 16 C 4.730070 6.442860 1.300683 8.885559 5.999750 17 C 6.069614 8.068495 2.302822 7.749392 7.381733 18 C 5.264902 7.383020 1.381667 6.857043 6.568139 19 C 8.225326 10.371340 6.488111 1.157412 9.082845 20 C 5.638368 7.871943 2.467405 5.383560 6.859814 21 C 6.542007 8.786760 3.729544 4.825831 7.718054 22 C 7.256034 9.501065 4.874460 3.505118 8.324547 23 C 7.174892 9.385305 5.086532 2.591370 8.152543 24 C 6.358837 8.532106 4.254286 3.505622 7.340838 25 C 5.538098 7.736743 2.876150 4.827002 6.653590 26 C 4.022530 4.375435 4.426654 11.337047 4.657475 27 C 4.394854 4.490085 5.188096 11.514249 4.783103 28 C 5.475415 5.062815 6.534028 12.829540 5.626629 29 C 6.165469 5.513497 7.204906 13.912952 6.296396 30 C 5.906848 5.416534 6.681882 13.776335 6.201183 31 C 4.902545 4.865361 5.356502 12.553114 5.429387 32 H 2.098306 2.151006 6.362217 9.626092 1.081066 33 H 3.229542 2.145963 6.159847 12.257912 3.146822 34 H 3.250960 5.040502 1.919400 8.150760 4.394038 35 H 5.092218 6.131468 3.316623 10.936885 6.147810 36 H 6.944580 8.963048 3.345285 7.701481 8.241159 37 H 6.912770 9.107661 4.065511 5.629621 8.111814 38 H 8.083645 10.306718 5.830600 3.487353 9.119220 39 H 6.614215 8.679142 4.894440 3.488308 7.477469 40 H 5.132459 7.229261 2.532393 5.639946 6.226828 41 H 4.190524 4.564311 4.939433 10.715985 4.592721 42 H 7.110789 6.237345 8.277523 14.915198 7.119303 43 H 6.700321 6.081475 7.437693 14.683014 6.966187 44 H 3.266167 3.955061 4.073586 10.944263 4.121106 45 H 2.527589 4.182786 2.756297 9.188799 3.751505 46 H 5.641511 6.970086 3.005545 9.657375 6.672238 47 H 6.642025 7.926300 3.474406 10.554451 7.748524 48 H 6.090402 6.952462 4.187095 11.338910 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799092 2.544391 1.563217 0.000000 15 C 5.897953 3.918814 2.562575 1.535153 0.000000 16 C 5.462757 2.976872 2.526383 1.506942 2.481670 17 C 7.239346 4.809250 4.825238 3.916771 4.664972 18 C 6.686713 4.391030 4.274910 3.672838 4.350970 19 C 10.358840 8.947526 8.922152 8.919698 9.278011 20 C 7.392084 5.362202 5.284749 4.937136 5.489404 21 C 8.368798 6.395400 6.521798 6.142933 6.775362 22 C 9.241259 7.469243 7.585899 7.340152 7.892951 23 C 9.242736 7.657898 7.619926 7.538558 7.942984 24 C 8.368234 6.821595 6.596010 6.599907 6.886275 25 C 7.400542 5.630686 5.344945 5.240331 5.575396 26 C 3.313269 2.515616 1.525462 2.537334 2.997959 27 C 3.739384 3.584013 2.536381 3.621033 3.662621 28 C 4.396836 4.719115 3.806072 4.763637 4.651817 29 C 4.696348 5.076619 4.348426 5.118540 5.091740 30 C 4.358713 4.386317 3.844261 4.417079 4.634064 31 C 3.668596 3.103779 2.557276 3.122684 3.614824 32 H 3.131498 4.464129 5.221920 6.638108 7.639214 33 H 1.080374 2.860538 3.598415 4.874907 5.922680 34 H 4.402947 2.664268 1.930552 2.481560 3.076724 35 H 4.909625 2.738035 2.163823 1.091717 2.153291 36 H 8.162223 5.770397 5.884777 4.952556 5.661480 37 H 8.609226 6.547650 6.810493 6.305243 7.047587 38 H 10.073029 8.327176 8.544894 8.268954 8.870009 39 H 8.618325 7.278122 6.937958 7.076289 7.229378 40 H 6.860520 5.149725 4.633861 4.619335 4.804969 41 H 4.035642 3.830587 2.733480 3.865117 3.816590 42 H 5.526372 6.123576 5.431235 6.168405 6.054530 43 H 4.998977 5.062656 4.689747 5.088638 5.344814 44 H 2.720008 1.089653 2.184921 2.812920 4.225001 45 H 3.297556 1.089277 2.176729 2.737803 4.183527 46 H 6.080237 4.222732 2.784163 2.169376 1.091283 47 H 6.848251 4.710690 3.511989 2.171191 1.091842 48 H 5.884076 4.244450 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226148 0.000000 21 C 4.717552 3.027119 2.500924 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433958 2.792190 24 C 5.542439 4.933607 3.763202 2.452100 2.418957 25 C 4.161078 3.753899 2.487165 3.717338 1.398343 26 C 3.869692 6.254446 5.761815 10.288130 6.767201 27 C 4.877260 7.243176 6.561541 10.529921 7.377569 28 C 6.126794 8.530550 7.910208 11.865518 8.754882 29 C 6.576019 8.989356 8.553843 12.909688 9.549057 30 C 5.870180 8.219183 7.962880 12.722573 9.092994 31 C 4.531503 6.861749 6.611895 11.479004 7.764486 32 H 6.786235 7.985523 7.083664 8.881397 7.164843 33 H 5.739799 7.647150 7.230562 11.274365 8.085653 34 H 2.440169 4.189452 3.174847 7.094354 3.780339 35 H 2.120359 4.267168 4.332007 9.797893 5.703127 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820198 2.742019 2.723897 4.581598 2.158321 38 H 6.858760 5.066110 4.644114 2.672999 3.401445 39 H 6.184531 5.870669 4.631904 2.673275 3.401507 40 H 3.784652 4.022176 2.686877 4.590108 2.148096 41 H 4.899688 7.145395 6.290322 9.774568 6.920006 42 H 7.639168 10.054620 9.629363 13.927631 10.618847 43 H 6.510986 8.775604 8.659552 13.611208 9.864634 44 H 3.387412 5.160554 5.010287 9.858559 6.122756 45 H 2.569728 3.956308 3.547281 8.105617 4.479150 46 H 2.769323 4.791355 4.198152 8.597463 5.102191 47 H 2.685114 4.464702 4.392244 9.448191 5.588262 48 H 3.436937 5.698725 5.407201 10.257815 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784331 2.422005 1.397438 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031685 9.070646 9.025593 7.924988 6.718386 27 C 8.702122 9.608990 9.365628 8.151572 7.069284 28 C 10.082224 10.990394 10.724515 9.489499 8.430278 29 C 10.838917 11.846040 11.706392 10.526751 9.387001 30 C 10.316533 11.422568 11.444976 10.360279 9.132837 31 C 8.963036 10.091853 10.173755 9.140326 7.882233 32 H 7.933148 8.371696 8.094702 7.336633 6.840870 33 H 9.088258 10.046467 10.107224 9.217135 8.168613 34 H 5.104776 5.995519 5.839042 4.726571 3.538818 35 H 6.797024 8.065425 8.393810 7.543029 6.170839 36 H 2.929245 4.246307 5.260326 5.271299 4.275242 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388172 2.140564 1.082823 41 H 8.263473 9.056095 8.681124 7.414155 6.432765 42 H 11.915625 12.912007 12.743969 11.543897 10.425604 43 H 11.040878 12.198994 12.304967 11.266941 10.007009 44 H 7.076622 8.228810 8.539745 7.771797 6.543338 45 H 5.409863 6.502977 6.797788 6.086113 4.904857 46 H 6.455298 7.445042 7.325402 6.172404 4.940717 47 H 6.782689 7.941627 8.097465 7.135930 5.821842 48 H 7.837355 8.942458 8.944996 7.838093 6.554938 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389457 1.382167 32 H 5.625822 5.612856 6.429515 7.189275 7.200351 33 H 3.166060 3.689840 4.094501 4.083607 3.606113 34 H 3.200412 3.617338 4.999668 5.880583 5.636091 35 H 2.762728 4.037453 4.989202 5.046325 4.094285 36 H 7.309003 8.318838 9.600989 10.029792 9.215805 37 H 8.331442 9.142364 10.508240 11.151023 10.504479 38 H 10.045933 10.630033 12.013189 12.838805 12.368847 39 H 8.148918 8.191538 9.476918 10.606734 10.581648 40 H 5.904814 6.139061 7.477991 8.484397 8.322674 41 H 2.145778 1.081263 2.143848 3.400155 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988213 4.920621 4.975766 4.040420 45 H 3.461014 4.488536 5.708028 6.129240 5.423521 46 H 3.319633 3.649041 4.727757 5.433461 5.217267 47 H 4.007834 4.724253 5.633808 5.956958 5.404922 48 H 2.671942 3.194767 3.927320 4.236438 3.850209 31 32 33 34 35 31 C 0.000000 32 H 6.466176 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434559 5.024636 4.982090 0.000000 35 H 2.827982 7.126641 4.779800 3.483584 0.000000 36 H 7.861036 8.796532 8.574249 5.230117 5.211524 37 H 9.129063 8.394300 9.261566 5.632557 6.806428 38 H 11.022702 9.124428 10.880914 7.017724 8.931494 39 H 9.437517 7.383080 9.493938 5.012670 8.081806 40 H 7.130649 6.480203 7.591180 2.756568 5.632990 41 H 3.363420 5.278904 4.253273 3.182834 4.521332 42 H 3.383811 7.967543 4.847950 6.933369 6.052492 43 H 2.132504 7.986093 4.103011 6.554082 4.562790 44 H 2.800201 5.158836 2.677556 3.644830 2.561063 45 H 4.099028 4.602621 3.783846 2.559393 3.028839 46 H 4.242158 7.415414 6.259527 2.653538 3.060121 47 H 4.428734 8.596350 6.840298 3.881596 2.514093 48 H 3.069368 7.887891 5.750521 3.754550 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282703 4.951728 4.298251 0.000000 40 H 4.744387 4.292328 4.950965 2.470188 0.000000 41 H 8.221344 8.814984 10.099502 7.351494 5.456576 42 H 11.091056 12.233277 13.909962 11.582867 9.502740 43 H 9.723374 11.145016 13.113405 11.541136 9.239218 44 H 6.056216 7.087199 9.032624 8.286683 6.107742 45 H 4.864778 5.513142 7.318793 6.655965 4.598732 46 H 5.798894 6.885449 8.468992 6.399695 4.061988 47 H 5.351652 6.963047 8.869715 7.555645 5.164633 48 H 6.691881 8.110858 9.929662 8.105752 5.719972 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478995 5.974880 4.514103 0.000000 45 H 4.571368 7.187004 6.069615 1.770111 0.000000 46 H 3.490851 6.387159 6.050617 4.763283 4.411689 47 H 4.893545 6.870047 5.983097 4.908910 4.829179 48 H 3.557995 5.131482 4.544759 4.417719 4.745067 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724522 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4498221833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000041 -0.000020 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3245 380. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000019 0.000000702 0.000000197 2 9 0.000000015 0.000001170 0.000000665 3 9 -0.000000727 0.000000502 0.000000135 4 8 -0.000000380 0.000000255 -0.000000293 5 7 0.000000663 -0.000000812 0.000000371 6 7 0.000000648 -0.000000465 0.000000186 7 7 0.000000789 -0.000000697 0.000000384 8 7 0.000000089 -0.000000433 -0.000000052 9 7 -0.000000411 -0.000002208 -0.000001077 10 6 0.000001120 -0.000000639 0.000000352 11 6 0.000001126 0.000000397 0.000000450 12 6 0.000000582 0.000000746 0.000000532 13 6 0.000000457 -0.000000028 0.000000610 14 6 -0.000000262 0.000000485 0.000000017 15 6 -0.000000693 0.000000645 -0.000000206 16 6 -0.000000783 0.000001086 0.000000293 17 6 0.000000048 0.000000383 0.000000172 18 6 -0.000000157 0.000000026 -0.000000350 19 6 -0.000000525 -0.000001649 -0.000001108 20 6 -0.000000299 -0.000000515 -0.000000399 21 6 -0.000000056 -0.000000660 -0.000000146 22 6 -0.000000388 -0.000001002 -0.000000461 23 6 -0.000000214 -0.000001439 -0.000000708 24 6 -0.000000536 -0.000001154 -0.000000969 25 6 -0.000000286 -0.000000877 -0.000000615 26 6 0.000000227 0.000000505 0.000000188 27 6 -0.000000390 0.000000386 0.000000178 28 6 0.000000303 0.000000498 -0.000000351 29 6 -0.000000176 0.000000936 0.000000555 30 6 0.000000050 0.000001177 0.000000543 31 6 0.000000455 0.000000938 0.000000185 32 1 0.000000999 -0.000001209 0.000000185 33 1 0.000000994 0.000000111 0.000000677 34 1 -0.000000167 -0.000000072 -0.000000189 35 1 -0.000000037 0.000000827 0.000000422 36 1 -0.000000061 0.000000206 0.000000051 37 1 0.000000085 -0.000000482 -0.000000144 38 1 -0.000000056 -0.000001225 -0.000000517 39 1 -0.000000606 -0.000001399 -0.000000977 40 1 -0.000000525 -0.000000638 -0.000000553 41 1 -0.000000285 0.000000066 -0.000000041 42 1 -0.000000022 0.000001091 0.000000382 43 1 0.000000259 0.000001437 0.000000753 44 1 0.000000733 0.000000334 0.000000754 45 1 0.000000495 0.000000023 0.000000271 46 1 -0.000000767 0.000000589 -0.000000267 47 1 -0.000000703 0.000001093 -0.000000079 48 1 -0.000000644 0.000000990 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002208 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000109 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 19 90 DE= 1.51D-10 DEPred=-2.15D-11 R=-7.03D+00 Trust test=-7.03D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00285 0.00313 0.00462 0.00576 Eigenvalues --- 0.00854 0.01032 0.01313 0.01540 0.01660 Eigenvalues --- 0.01854 0.01983 0.02078 0.02126 0.02140 Eigenvalues --- 0.02178 0.02190 0.02218 0.02232 0.02237 Eigenvalues --- 0.02241 0.02244 0.02264 0.02273 0.02286 Eigenvalues --- 0.02296 0.02302 0.02316 0.02358 0.02487 Eigenvalues --- 0.02522 0.02911 0.02990 0.03505 0.04388 Eigenvalues --- 0.04854 0.04981 0.05169 0.05453 0.05549 Eigenvalues --- 0.05615 0.05992 0.06747 0.07153 0.07338 Eigenvalues --- 0.07746 0.08520 0.08649 0.09591 0.12749 Eigenvalues --- 0.15138 0.15455 0.15838 0.15979 0.15994 Eigenvalues --- 0.15998 0.16000 0.16004 0.16008 0.16011 Eigenvalues --- 0.16023 0.16086 0.16278 0.17360 0.17703 Eigenvalues --- 0.18937 0.19572 0.21379 0.22016 0.22092 Eigenvalues --- 0.22687 0.23078 0.23307 0.23470 0.23708 Eigenvalues --- 0.24128 0.24607 0.24915 0.25003 0.25059 Eigenvalues --- 0.25343 0.25602 0.25825 0.26791 0.27755 Eigenvalues --- 0.28609 0.29527 0.29711 0.30545 0.31500 Eigenvalues --- 0.33106 0.33625 0.34153 0.34547 0.34676 Eigenvalues --- 0.34714 0.35012 0.35056 0.35237 0.35494 Eigenvalues --- 0.35539 0.35572 0.35605 0.35627 0.35760 Eigenvalues --- 0.35968 0.36000 0.36116 0.36356 0.37567 Eigenvalues --- 0.39229 0.40674 0.41010 0.42748 0.42800 Eigenvalues --- 0.43524 0.45263 0.46036 0.46119 0.47054 Eigenvalues --- 0.47102 0.47425 0.47523 0.48031 0.48294 Eigenvalues --- 0.48611 0.49297 0.50218 0.51678 0.52682 Eigenvalues --- 0.52859 0.53819 0.54488 0.56068 0.60073 Eigenvalues --- 0.67048 0.67500 1.30873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.61180190D-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= 2.43576013D-03 Quartic linear search produced a step of -0.95157. Iteration 1 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 0.00000 -0.00000 2.65937 R6 1.84687 -0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49356 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45793 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 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0.00000 0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.402333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926442 6.673797 2 9 0 -1.988847 10.819404 2.821673 3 9 0 2.368146 9.375472 -0.054394 4 8 0 1.084419 8.418272 4.470436 5 7 0 1.125784 11.197760 5.089101 6 7 0 2.143754 10.918689 5.934753 7 7 0 2.701430 12.623955 4.566399 8 7 0 -0.492434 7.381502 6.490010 9 7 0 3.769461 4.254657 11.989878 10 6 0 3.060369 11.797190 5.582677 11 6 0 1.479442 12.213729 4.284220 12 6 0 -0.101772 10.427965 5.116086 13 6 0 -0.055047 9.191347 4.179926 14 6 0 -1.351267 8.339414 4.374023 15 6 0 -1.369229 7.118138 3.444046 16 6 0 -1.478480 7.879647 5.803465 17 6 0 -2.193904 7.228573 8.034227 18 6 0 -0.874599 7.012629 7.765505 19 6 0 2.985448 4.722408 11.278446 20 6 0 0.120963 6.429656 8.682228 21 6 0 -0.114490 6.371195 10.060156 22 6 0 0.818222 5.809886 10.914099 23 6 0 2.013886 5.301704 10.397130 24 6 0 2.264381 5.361691 9.023635 25 6 0 1.322408 5.922176 8.177889 26 6 0 0.070074 9.649268 2.730205 27 6 0 1.179238 9.294619 1.966533 28 6 0 1.283829 9.733942 0.658678 29 6 0 0.321191 10.524500 0.058038 30 6 0 -0.790605 10.885541 0.808426 31 6 0 -0.892528 10.445722 2.114778 32 1 0 4.019167 11.848624 6.079429 33 1 0 0.823851 12.619197 3.527251 34 1 0 0.912127 7.972864 5.323127 35 1 0 -2.207680 8.975051 4.140852 36 1 0 -2.744176 7.002756 8.934830 37 1 0 -1.027572 6.781940 10.475302 38 1 0 0.628886 5.770680 11.980347 39 1 0 3.191621 4.967477 8.624424 40 1 0 1.511130 5.963297 7.112432 41 1 0 1.954120 8.677040 2.399297 42 1 0 0.441629 10.846927 -0.968927 43 1 0 -1.578958 11.502569 0.394469 44 1 0 -0.929811 11.080975 4.841725 45 1 0 -0.239743 10.104715 6.147104 46 1 0 -0.487247 6.499175 3.616937 47 1 0 -2.260341 6.514493 3.627485 48 1 0 -1.377476 7.428138 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918005 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482233 3.871086 5.596404 2.847808 0.000000 6 N 5.977742 5.174893 6.188841 3.085206 1.352505 7 N 7.665841 5.319697 5.658220 4.506850 2.188586 8 N 2.551354 5.245486 7.415394 2.764063 4.375500 9 N 9.341984 12.661359 13.162481 9.004841 10.139844 10 C 7.255114 5.837276 6.174177 4.069219 2.084599 11 C 6.630296 4.014002 5.260140 3.820499 1.343540 12 C 4.117949 2.996433 5.825986 2.421318 1.449209 13 C 4.045217 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994436 5.875230 2.438870 3.849320 15 C 3.697729 3.804030 5.594874 2.960442 5.057135 16 C 1.734535 4.218262 7.165789 2.938628 4.278128 17 C 1.718370 6.332996 9.531383 4.986321 5.953868 18 C 2.540022 6.338341 8.789155 4.083022 5.355370 19 C 8.187360 11.551363 12.266431 7.976360 9.148580 20 C 3.984786 7.620190 9.489796 4.756263 6.054341 21 C 4.699642 8.700311 10.839432 6.072305 7.038849 22 C 6.072252 9.922816 11.637161 6.956676 7.940679 23 C 6.758155 10.190900 11.222987 6.760371 7.982942 24 C 6.291549 9.291982 9.926320 5.609512 7.129984 25 C 4.977347 7.977237 8.988287 4.475751 6.116458 26 C 5.273668 2.369966 3.620786 2.360646 3.012763 27 C 6.427591 3.618424 2.346101 2.654524 3.657216 28 C 7.590322 4.070281 1.346371 4.037357 4.668660 29 C 7.836050 3.613990 2.350091 4.948531 5.139284 30 C 6.924168 2.343784 3.605895 4.797233 4.700447 31 C 5.610807 1.356928 4.059894 3.683476 3.672294 32 H 8.043564 6.911476 6.816608 4.792590 3.126666 33 H 6.810121 3.412970 5.072946 4.313382 2.133313 34 H 4.118318 4.772391 5.745001 0.977321 3.240428 35 H 2.847627 2.278105 6.220821 3.355078 4.117231 36 H 2.453609 7.246242 10.609984 6.049186 6.882171 37 H 4.423346 8.706504 11.363618 6.572405 7.290238 38 H 6.768850 10.780699 12.682845 7.975966 8.785749 39 H 7.115211 9.734178 9.768849 5.796888 7.455375 40 H 4.919327 7.364933 7.983784 3.631684 5.625119 41 H 6.569765 4.507229 2.584536 2.261184 3.778256 42 H 8.867649 4.502956 2.590950 5.991511 6.106624 43 H 7.360457 2.554612 4.506179 5.763676 5.426611 44 H 4.183678 2.295776 6.144693 3.359310 2.073718 45 H 3.538507 3.824740 6.766939 2.721895 2.044207 46 H 4.193563 4.642373 5.468549 2.623268 5.181297 47 H 3.433487 4.388087 6.569957 3.939844 5.961137 48 H 4.592869 3.471905 4.882121 3.367056 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433068 0.000000 9 N 9.149688 11.238054 7.628201 0.000000 10 C 1.317537 1.358380 5.739684 9.921938 0.000000 11 C 2.200613 1.319532 5.666059 11.312302 2.087780 12 C 2.439962 3.603119 3.364702 10.017245 3.477301 13 C 3.301190 4.419313 2.967042 9.999656 4.296969 14 C 4.615595 5.900733 2.476407 10.045315 5.734073 15 C 5.743593 6.938585 3.180570 10.374820 6.788859 16 C 4.730073 6.442859 1.300684 8.885558 5.999753 17 C 6.069599 8.068474 2.302822 7.749392 7.381717 18 C 5.264923 7.383037 1.381667 6.857042 6.568161 19 C 8.225412 10.371435 6.488109 1.157412 9.082947 20 C 5.638415 7.871987 2.467404 5.383559 6.859865 21 C 6.542043 8.786795 3.729545 4.825830 7.718094 22 C 7.256086 9.501120 4.874460 3.505118 8.324608 23 C 7.174970 9.385387 5.086530 2.591370 8.152633 24 C 6.358929 8.532200 4.254283 3.505622 7.340943 25 C 5.538178 7.736821 2.876147 4.827002 6.653678 26 C 4.022525 4.375432 4.426659 11.337056 4.657471 27 C 4.394845 4.490084 5.188097 11.514248 4.783096 28 C 5.475405 5.062811 6.534028 12.829537 5.626620 29 C 6.165460 5.513490 7.204907 13.912954 6.296385 30 C 5.906843 5.416526 6.681886 13.776346 6.201175 31 C 4.902542 4.865355 5.356508 12.553128 5.429382 32 H 2.098305 2.151006 6.362256 9.626219 1.081066 33 H 3.229542 2.145963 6.159870 12.257986 3.146822 34 H 3.250981 5.040525 1.919405 8.150766 4.394062 35 H 5.092228 6.131472 3.316626 10.936889 6.147818 36 H 6.944556 8.963018 3.345285 7.701483 8.241133 37 H 6.912785 9.107674 4.065513 5.629621 8.111829 38 H 8.083690 10.306767 5.830601 3.487353 9.119272 39 H 6.614324 8.679257 4.894436 3.488308 7.477596 40 H 5.132549 7.229347 2.532387 5.639946 6.226926 41 H 4.190513 4.564312 4.939431 10.715977 4.592715 42 H 7.110779 6.237336 8.277523 14.915198 7.119291 43 H 6.700317 6.081466 7.437698 14.683028 6.966179 44 H 3.266167 3.955060 4.073603 10.944307 4.121105 45 H 2.527589 4.182786 2.756325 9.188847 3.751505 46 H 5.641502 6.970084 3.005508 9.657306 6.672232 47 H 6.642024 7.926302 3.474370 10.554382 7.748524 48 H 6.090400 6.952464 4.187071 11.338857 6.994745 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976867 2.526380 1.506942 2.481670 17 C 7.239323 4.809227 4.825228 3.916771 4.664980 18 C 6.686725 4.391036 4.274910 3.672836 4.350954 19 C 10.358915 8.947568 8.922164 8.919691 9.277960 20 C 7.392120 5.362224 5.284755 4.937131 5.489374 21 C 8.368826 6.395418 6.521802 6.142932 6.775338 22 C 9.241304 7.469270 7.585906 7.340149 7.892918 23 C 9.242802 7.657936 7.619937 7.538552 7.942939 24 C 8.368310 6.821639 6.596024 6.599897 6.886221 25 C 7.400605 5.630725 5.344958 5.240322 5.575348 26 C 3.313268 2.515617 1.525463 2.537334 2.997963 27 C 3.739385 3.584012 2.536381 3.621033 3.662622 28 C 4.396836 4.719116 3.806072 4.763636 4.651820 29 C 4.696345 5.076620 4.348426 5.118539 5.091746 30 C 4.358709 4.386320 3.844262 4.417079 4.634073 31 C 3.668593 3.103782 2.557277 3.122685 3.614832 32 H 3.131499 4.464129 5.221921 6.638112 7.639212 33 H 1.080374 2.860538 3.598417 4.874906 5.922683 34 H 4.402966 2.664278 1.930553 2.481554 3.076700 35 H 4.909629 2.738044 2.163825 1.091717 2.153292 36 H 8.162191 5.770369 5.884765 4.952556 5.661492 37 H 8.609236 6.547656 6.810493 6.305245 7.047575 38 H 10.073068 8.327199 8.544899 8.268953 8.869980 39 H 8.618416 7.278173 6.937975 7.076278 7.229316 40 H 6.860589 5.149768 4.633876 4.619322 4.804912 41 H 4.035645 3.830585 2.733478 3.865116 3.816586 42 H 5.526369 6.123578 5.431235 6.168404 6.054536 43 H 4.998972 5.062660 4.689748 5.088638 5.344824 44 H 2.720008 1.089653 2.184922 2.812921 4.225005 45 H 3.297555 1.089277 2.176728 2.737808 4.183528 46 H 6.080236 4.222729 2.784160 2.169376 1.091283 47 H 6.848253 4.710692 3.511988 2.171191 1.091842 48 H 5.884080 4.244456 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196310 4.265684 1.433958 2.792190 24 C 5.542437 4.933608 3.763201 2.452099 2.418957 25 C 4.161076 3.753900 2.487164 3.717337 1.398343 26 C 3.869690 6.254439 5.761815 10.288137 6.767205 27 C 4.877259 7.243172 6.561539 10.529920 7.377568 28 C 6.126794 8.530547 7.910205 11.865515 8.754880 29 C 6.576017 8.989351 8.553841 12.909689 9.549057 30 C 5.870178 8.219176 7.962880 12.722582 9.092999 31 C 4.531500 6.861742 6.611896 11.479017 7.764493 32 H 6.786241 7.985510 7.083689 8.881514 7.164899 33 H 5.739792 7.647124 7.230569 11.274431 8.085682 34 H 2.440166 4.189446 3.174846 7.094360 3.780342 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205162 6.597054 2.932793 37 H 4.820201 2.742018 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644114 2.673000 3.401445 39 H 6.184528 5.870670 4.631904 2.673275 3.401507 40 H 3.784648 4.022177 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290318 9.774560 6.920001 42 H 7.639166 10.054616 9.629361 13.927630 10.618846 43 H 6.510983 8.775597 8.659553 13.611221 9.864640 44 H 3.387400 5.160523 5.010286 9.858600 6.122773 45 H 2.569725 3.956282 3.547289 8.105662 4.479176 46 H 2.769323 4.791362 4.198130 8.597397 5.102149 47 H 2.685115 4.464717 4.392224 9.448125 5.588222 48 H 3.436938 5.698733 5.407187 10.257765 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031688 9.070650 9.025600 7.924996 6.718394 27 C 8.702118 9.608987 9.365627 8.151573 7.069286 28 C 10.082220 10.990390 10.724512 9.489498 8.430278 29 C 10.838917 11.846041 11.706393 10.526752 9.387002 30 C 10.316538 11.422575 11.444984 10.360286 9.132842 31 C 8.963043 10.091863 10.173766 9.140337 7.882241 32 H 7.933192 8.371764 8.094804 7.336752 6.840967 33 H 9.088282 10.046506 10.107281 9.217200 8.168665 34 H 5.104775 5.995520 5.839047 4.726582 3.538830 35 H 6.797033 8.065434 8.393814 7.543028 6.170837 36 H 2.929245 4.246307 5.260328 5.271302 4.275245 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263464 9.056086 8.681117 7.414153 6.432765 42 H 11.915625 12.912006 12.743969 11.543896 10.425603 43 H 11.040886 12.199005 12.304978 11.266949 10.007014 44 H 7.076637 8.228834 8.539780 7.771836 6.543369 45 H 5.409883 6.503006 6.797829 6.086161 4.904900 46 H 6.455262 7.444995 7.325341 6.172335 4.940654 47 H 6.782659 7.941585 8.097405 7.135860 5.821779 48 H 7.837333 8.942426 8.944952 7.838040 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625817 5.612848 6.429502 7.189262 7.200341 33 H 3.166061 3.689846 4.094507 4.083609 3.606111 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762726 4.037449 4.989198 5.046321 4.094281 36 H 7.308994 8.318832 9.600984 10.029785 9.215796 37 H 8.331442 9.142358 10.508235 11.151023 10.504484 38 H 10.045937 10.630028 12.013184 12.838806 12.368856 39 H 8.148929 8.191542 9.476918 10.606736 10.581656 40 H 5.904823 6.139066 7.477992 8.484397 8.322678 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988218 4.920629 4.975775 4.040430 45 H 3.461014 4.488534 5.708027 6.129241 5.423525 46 H 3.319636 3.649043 4.727761 5.433468 5.217276 47 H 4.007837 4.724253 5.633810 5.956964 5.404932 48 H 2.671948 3.194767 3.927323 4.236445 3.850221 31 32 33 34 35 31 C 0.000000 32 H 6.466170 0.000000 33 H 3.108864 4.161424 0.000000 34 H 4.434559 5.024661 4.982106 0.000000 35 H 2.827980 7.126649 4.779800 3.483582 0.000000 36 H 7.861026 8.796509 8.574214 5.230111 5.211525 37 H 9.129069 8.394317 9.261574 5.632551 6.806441 38 H 11.022712 9.124486 10.880949 7.017722 8.931505 39 H 9.437528 7.383226 9.494016 5.012685 8.081802 40 H 7.130656 6.480311 7.591238 2.756588 5.632983 41 H 3.363420 5.278896 4.253281 3.182828 4.521328 42 H 3.383811 7.967528 4.847953 6.933365 6.052487 43 H 2.132504 7.986084 4.103007 6.554082 4.562787 44 H 2.800211 5.158835 2.677555 3.644837 2.561071 45 H 4.099033 4.602621 3.783845 2.559401 3.028855 46 H 4.242165 7.415407 6.259529 2.653506 3.060121 47 H 4.428742 8.596349 6.840300 3.881572 2.514094 48 H 3.069380 7.887888 5.750528 3.754528 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282707 4.951729 4.298252 0.000000 40 H 4.744391 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814973 10.099490 7.351495 5.456581 42 H 11.091051 12.233276 13.909963 11.582866 9.502738 43 H 9.723364 11.145024 13.113417 11.541144 9.239221 44 H 6.056178 7.087203 9.032646 8.286728 6.107776 45 H 4.864746 5.513148 7.318819 6.656019 4.598778 46 H 5.798906 6.885425 8.468949 6.399617 4.061916 47 H 5.351673 6.963034 8.869679 7.555564 5.164559 48 H 6.691893 8.110848 9.929635 8.105690 5.719917 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974890 4.514114 0.000000 45 H 4.571362 7.187005 6.069621 1.770110 0.000000 46 H 3.490848 6.387168 6.050627 4.763283 4.411681 47 H 4.893541 6.870054 5.983108 4.908915 4.829182 48 H 3.557990 5.131490 4.544773 4.417730 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491902907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000023 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000058 0.000018 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000022 0.000000657 0.000000180 2 9 0.000000352 0.000001086 0.000000697 3 9 -0.000000455 0.000000425 -0.000000034 4 8 -0.000000153 -0.000000168 -0.000000000 5 7 0.000000667 -0.000000062 0.000000305 6 7 0.000000808 -0.000000628 0.000000318 7 7 0.000000902 -0.000000661 0.000000454 8 7 -0.000000143 0.000000109 0.000000083 9 7 -0.000000508 -0.000002113 -0.000001183 10 6 0.000000959 -0.000000748 0.000000276 11 6 0.000001140 0.000000067 0.000000482 12 6 0.000000348 -0.000000001 0.000000417 13 6 0.000000179 0.000000445 0.000000150 14 6 -0.000000166 0.000000580 0.000000229 15 6 -0.000000659 0.000000873 -0.000000072 16 6 -0.000000381 0.000000406 0.000000047 17 6 -0.000000096 0.000000331 0.000000074 18 6 -0.000000117 -0.000000103 -0.000000325 19 6 -0.000000373 -0.000001801 -0.000000894 20 6 -0.000000190 -0.000000490 -0.000000287 21 6 -0.000000109 -0.000000702 -0.000000354 22 6 -0.000000097 -0.000001095 -0.000000547 23 6 -0.000000387 -0.000001338 -0.000000782 24 6 -0.000000534 -0.000001179 -0.000000763 25 6 -0.000000380 -0.000000765 -0.000000592 26 6 -0.000000107 0.000000513 0.000000249 27 6 -0.000000104 0.000000351 -0.000000019 28 6 -0.000000099 0.000000559 0.000000055 29 6 -0.000000097 0.000000965 0.000000353 30 6 0.000000199 0.000001116 0.000000566 31 6 0.000000125 0.000000999 0.000000445 32 1 0.000000989 -0.000001128 0.000000164 33 1 0.000000946 0.000000174 0.000000664 34 1 -0.000000135 -0.000000022 -0.000000220 35 1 -0.000000013 0.000001063 0.000000377 36 1 -0.000000004 0.000000270 0.000000081 37 1 0.000000082 -0.000000487 -0.000000158 38 1 -0.000000023 -0.000001230 -0.000000502 39 1 -0.000000649 -0.000001394 -0.000000946 40 1 -0.000000575 -0.000000645 -0.000000560 41 1 -0.000000289 0.000000092 -0.000000148 42 1 -0.000000071 0.000001101 0.000000419 43 1 0.000000280 0.000001426 0.000000748 44 1 0.000000658 0.000000500 0.000000562 45 1 0.000000541 0.000000028 0.000000366 46 1 -0.000000804 0.000000549 -0.000000280 47 1 -0.000000789 0.000001051 -0.000000073 48 1 -0.000000646 0.000001027 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000625 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 0.000000044 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 19 91 DE= -1.55D-10 DEPred=-3.40D-11 R= 4.54D+00 Trust test= 4.54D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00280 0.00298 0.00457 0.00625 Eigenvalues --- 0.00859 0.01025 0.01336 0.01537 0.01657 Eigenvalues --- 0.01854 0.01981 0.02081 0.02126 0.02143 Eigenvalues --- 0.02178 0.02189 0.02217 0.02232 0.02238 Eigenvalues --- 0.02241 0.02245 0.02264 0.02274 0.02286 Eigenvalues --- 0.02296 0.02302 0.02316 0.02362 0.02493 Eigenvalues --- 0.02524 0.02909 0.02996 0.03499 0.04395 Eigenvalues --- 0.04855 0.04960 0.05165 0.05451 0.05550 Eigenvalues --- 0.05615 0.05984 0.06741 0.07145 0.07360 Eigenvalues --- 0.07678 0.08558 0.08640 0.09606 0.12765 Eigenvalues --- 0.15124 0.15509 0.15831 0.15979 0.15989 Eigenvalues --- 0.15997 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16023 0.16089 0.16279 0.17360 0.17662 Eigenvalues --- 0.18909 0.19532 0.21500 0.22013 0.22102 Eigenvalues --- 0.22749 0.23096 0.23283 0.23480 0.23712 Eigenvalues --- 0.24125 0.24610 0.24915 0.25003 0.25059 Eigenvalues --- 0.25363 0.25643 0.25815 0.26729 0.27746 Eigenvalues --- 0.28599 0.29497 0.29696 0.30557 0.31513 Eigenvalues --- 0.33135 0.33733 0.34222 0.34555 0.34691 Eigenvalues --- 0.34716 0.34977 0.35034 0.35272 0.35496 Eigenvalues --- 0.35535 0.35574 0.35602 0.35625 0.35752 Eigenvalues --- 0.35987 0.36003 0.36129 0.36372 0.37622 Eigenvalues --- 0.39079 0.40549 0.41018 0.42734 0.42807 Eigenvalues --- 0.43528 0.45262 0.45930 0.46120 0.46971 Eigenvalues --- 0.47161 0.47428 0.47558 0.48064 0.48276 Eigenvalues --- 0.48627 0.49427 0.50174 0.51663 0.52617 Eigenvalues --- 0.52848 0.53810 0.54377 0.56032 0.60115 Eigenvalues --- 0.66829 0.67591 1.30851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.03614195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35124338D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 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2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 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D102 0.01496 -0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000015 0.000004 NO Predicted change in Energy=-8.119923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978131 7.926428 6.673792 2 9 0 -1.988852 10.819401 2.821670 3 9 0 2.368148 9.375478 -0.054392 4 8 0 1.084417 8.418274 4.470436 5 7 0 1.125781 11.197756 5.089108 6 7 0 2.143737 10.918691 5.934779 7 7 0 2.701442 12.623936 4.566413 8 7 0 -0.492435 7.381503 6.490007 9 7 0 3.769469 4.254668 11.989875 10 6 0 3.060362 11.797183 5.582706 11 6 0 1.479456 12.213713 4.284220 12 6 0 -0.101778 10.427965 5.116085 13 6 0 -0.055050 9.191347 4.179925 14 6 0 -1.351271 8.339414 4.374020 15 6 0 -1.369235 7.118141 3.444039 16 6 0 -1.478483 7.879642 5.803461 17 6 0 -2.193904 7.228564 8.034222 18 6 0 -0.874598 7.012627 7.765501 19 6 0 2.985455 4.722418 11.278443 20 6 0 0.120966 6.429658 8.682224 21 6 0 -0.114478 6.371216 10.060155 22 6 0 0.818236 5.809910 10.914098 23 6 0 2.013892 5.301712 10.397127 24 6 0 2.264378 5.361680 9.023629 25 6 0 1.322404 5.922163 8.177883 26 6 0 0.070071 9.649268 2.730205 27 6 0 1.179237 9.294621 1.966534 28 6 0 1.283830 9.733945 0.658679 29 6 0 0.321191 10.524502 0.058038 30 6 0 -0.790607 10.885541 0.808425 31 6 0 -0.892531 10.445721 2.114777 32 1 0 4.019153 11.848619 6.079473 33 1 0 0.823879 12.619175 3.527235 34 1 0 0.912124 7.972868 5.323129 35 1 0 -2.207683 8.975053 4.140853 36 1 0 -2.744175 7.002743 8.934826 37 1 0 -1.027554 6.781973 10.475302 38 1 0 0.628907 5.770718 11.980348 39 1 0 3.191612 4.967453 8.624417 40 1 0 1.511118 5.963269 7.112424 41 1 0 1.954120 8.677044 2.399299 42 1 0 0.441630 10.846930 -0.968926 43 1 0 -1.578960 11.502568 0.394467 44 1 0 -0.929814 11.080978 4.841719 45 1 0 -0.239756 10.104716 6.147102 46 1 0 -0.487254 6.499175 3.616927 47 1 0 -2.260348 6.514496 3.627475 48 1 0 -1.377480 7.428145 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647686 4.234243 4.799820 0.000000 5 N 5.482236 3.871094 5.596406 2.847803 0.000000 6 N 5.977735 5.174900 6.188863 3.085213 1.352505 7 N 7.665845 5.319712 5.658215 4.506836 2.188586 8 N 2.551354 5.245484 7.415391 2.764059 4.375492 9 N 9.341984 12.661356 13.162475 9.004836 10.139829 10 C 7.255109 5.837288 6.174195 4.069217 2.084599 11 C 6.630306 4.014015 5.260124 3.820483 1.343540 12 C 4.117954 2.996433 5.825985 2.421318 1.449209 13 C 4.045219 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875231 2.438870 3.849319 15 C 3.697726 3.804023 5.594874 2.960446 5.057135 16 C 1.734535 4.218262 7.165789 2.938628 4.278127 17 C 1.718370 6.332997 9.531382 4.986318 5.953864 18 C 2.540023 6.338340 8.789152 4.083018 5.355362 19 C 8.187359 11.551360 12.266424 7.976356 9.148566 20 C 3.984787 7.620188 9.489791 4.756258 6.054329 21 C 4.699643 8.700304 10.839422 6.072294 7.038824 22 C 6.072252 9.922808 11.637150 6.956665 7.940654 23 C 6.758155 10.190897 11.222981 6.760366 7.982928 24 C 6.291548 9.291985 9.926319 5.609514 7.129982 25 C 4.977346 7.977241 8.988288 4.475754 6.116460 26 C 5.273670 2.369966 3.620786 2.360646 3.012767 27 C 6.427592 3.618425 2.346101 2.654525 3.657218 28 C 7.590324 4.070281 1.346371 4.037357 4.668664 29 C 7.836052 3.613990 2.350091 4.948532 5.139290 30 C 6.924171 2.343784 3.605895 4.797233 4.700454 31 C 5.610810 1.356928 4.059894 3.683476 3.672300 32 H 8.043555 6.911489 6.816637 4.792592 3.126666 33 H 6.810138 3.412984 5.072907 4.313360 2.133313 34 H 4.118317 4.772390 5.745002 0.977321 3.240420 35 H 2.847628 2.278102 6.220824 3.355078 4.117230 36 H 2.453610 7.246244 10.609983 6.049183 6.882168 37 H 4.423348 8.706491 11.363604 6.572390 7.290204 38 H 6.768851 10.780688 12.682832 7.975953 8.785717 39 H 7.115209 9.734185 9.768853 5.796895 7.455383 40 H 4.919324 7.364942 7.983791 3.631697 5.625135 41 H 6.569766 4.507229 2.584536 2.261185 3.778255 42 H 8.867651 4.502956 2.590950 5.991511 6.106629 43 H 7.360460 2.554612 4.506179 5.763676 5.426618 44 H 4.183692 2.295775 6.144687 3.359310 2.073718 45 H 3.538508 3.824736 6.766940 2.721898 2.044206 46 H 4.193560 4.642368 5.468548 2.623274 5.181299 47 H 3.433483 4.388078 6.569957 3.939848 5.961138 48 H 4.592868 3.471895 4.882121 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433053 0.000000 9 N 9.149666 11.238021 7.628202 0.000000 10 C 1.317537 1.358380 5.739668 9.921904 0.000000 11 C 2.200613 1.319532 5.666049 11.312280 2.087780 12 C 2.439961 3.603120 3.364701 10.017242 3.477301 13 C 3.301196 4.419309 2.967039 9.999653 4.296972 14 C 4.615595 5.900732 2.476407 10.045315 5.734073 15 C 5.743599 6.938581 3.180575 10.374828 6.788862 16 C 4.730068 6.442856 1.300684 8.885558 5.999748 17 C 6.069583 8.068467 2.302822 7.749391 7.381702 18 C 5.264905 7.383022 1.381667 6.857042 6.568141 19 C 8.225389 10.371403 6.488110 1.157412 9.082914 20 C 5.638393 7.871965 2.467404 5.383559 6.859838 21 C 6.542002 8.786758 3.729542 4.825831 7.718049 22 C 7.256047 9.501080 4.874458 3.505118 8.324561 23 C 7.174947 9.385357 5.086530 2.591370 8.152600 24 C 6.358925 8.532185 4.254285 3.505622 7.340930 25 C 5.538177 7.736810 2.876150 4.827002 6.653669 26 C 4.022539 4.375434 4.426656 11.337052 4.657482 27 C 4.394864 4.490079 5.188094 11.514243 4.783110 28 C 5.475426 5.062811 6.534026 12.829531 5.626638 29 C 6.165479 5.513498 7.204905 13.912949 6.296406 30 C 5.906858 5.416539 6.681883 13.776341 6.201194 31 C 4.902555 4.865366 5.356506 12.553125 5.429396 32 H 2.098305 2.151006 6.362239 9.626177 1.081065 33 H 3.229542 2.145963 6.159863 12.257966 3.146822 34 H 3.250978 5.040508 1.919402 8.150762 4.394052 35 H 5.092225 6.131473 3.316625 10.936888 6.147817 36 H 6.944538 8.963012 3.345285 7.701481 8.241117 37 H 6.912732 9.107629 4.065509 5.629621 8.111774 38 H 8.083641 10.306718 5.830599 3.487353 9.119215 39 H 6.614335 8.679251 4.894440 3.488307 7.477596 40 H 5.132568 7.229352 2.532393 5.639946 6.226937 41 H 4.190531 4.564300 4.939428 10.715971 4.592724 42 H 7.110799 6.237345 8.277521 14.915192 7.119313 43 H 6.700331 6.081483 7.437696 14.683025 6.966199 44 H 3.266164 3.955064 4.073606 10.944308 4.121105 45 H 2.527583 4.182786 2.756324 9.188848 3.751502 46 H 5.641513 6.970079 3.005514 9.657316 6.672237 47 H 6.642028 7.926299 3.474378 10.554394 7.748526 48 H 6.090408 6.952461 4.187075 11.338864 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897949 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976870 2.526381 1.506942 2.481671 17 C 7.239324 4.809229 4.825228 3.916771 4.664982 18 C 6.686717 4.391035 4.274908 3.672836 4.350958 19 C 10.358894 8.947566 8.922161 8.919692 9.277968 20 C 7.392106 5.362222 5.284752 4.937132 5.489380 21 C 8.368801 6.395405 6.521792 6.142930 6.775345 22 C 9.241277 7.469258 7.585897 7.340148 7.892926 23 C 9.242782 7.657933 7.619933 7.538552 7.942946 24 C 8.368301 6.821646 6.596027 6.599900 6.886227 25 C 7.400600 5.630733 5.344962 5.240325 5.575353 26 C 3.313263 2.515617 1.525463 2.537334 2.997960 27 C 3.739371 3.584012 2.536381 3.621033 3.662622 28 C 4.396825 4.719115 3.806072 4.763637 4.651819 29 C 4.696342 5.076619 4.348426 5.118539 5.091742 30 C 4.358713 4.386319 3.844262 4.417078 4.634067 31 C 3.668597 3.103782 2.557277 3.122684 3.614827 32 H 3.131499 4.464129 5.221926 6.638113 7.639218 33 H 1.080373 2.860539 3.598406 4.874903 5.922672 34 H 4.402950 2.664277 1.930553 2.481556 3.076708 35 H 4.909631 2.738041 2.163825 1.091717 2.153292 36 H 8.162193 5.770371 5.884765 4.952556 5.661494 37 H 8.609204 6.547635 6.810478 6.305240 7.047582 38 H 10.073034 8.327182 8.544888 8.268950 8.869988 39 H 8.618415 7.278187 6.937983 7.076282 7.229322 40 H 6.860597 5.149788 4.633888 4.619328 4.804915 41 H 4.035625 3.830584 2.733478 3.865117 3.816589 42 H 5.526366 6.123576 5.431235 6.168404 6.054532 43 H 4.998981 5.062659 4.689747 5.088637 5.344817 44 H 2.720014 1.089653 2.184922 2.812924 4.225006 45 H 3.297558 1.089277 2.176728 2.737805 4.183528 46 H 6.080228 4.222731 2.784162 2.169376 1.091283 47 H 6.848249 4.710692 3.511989 2.171192 1.091842 48 H 5.884073 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418956 25 C 4.161078 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761813 10.288133 6.767201 27 C 4.877259 7.243170 6.561536 10.529915 7.377564 28 C 6.126793 8.530546 7.910203 11.865509 8.754875 29 C 6.576017 8.989351 8.553839 12.909684 9.549053 30 C 5.870178 8.219177 7.962878 12.722578 9.092996 31 C 4.531500 6.861742 6.611894 11.479013 7.764490 32 H 6.786233 7.985489 7.083665 8.881473 7.164866 33 H 5.739795 7.647133 7.230567 11.274413 8.085673 34 H 2.440166 4.189443 3.174842 7.094356 3.780337 35 H 2.120360 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742022 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673275 3.401507 40 H 3.784651 4.022173 2.686876 4.590108 2.148096 41 H 4.899687 7.145388 6.290314 9.774554 6.919996 42 H 7.639166 10.054616 9.629359 13.927625 10.618843 43 H 6.510983 8.775598 8.659551 13.611217 9.864637 44 H 3.387409 5.160532 5.010292 9.858601 6.122776 45 H 2.569726 3.956282 3.547288 8.105663 4.479176 46 H 2.769324 4.791363 4.198135 8.597406 5.102156 47 H 2.685116 4.464720 4.392231 9.448137 5.588232 48 H 3.436938 5.698735 5.407190 10.257772 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070641 9.025596 7.924998 6.718397 27 C 8.702109 9.608977 9.365622 8.151574 7.069288 28 C 10.082210 10.990380 10.724507 9.489498 8.430279 29 C 10.838908 11.846032 11.706388 10.526753 9.387003 30 C 10.316530 11.422567 11.444980 10.360288 9.132845 31 C 8.963035 10.091854 10.173763 9.140339 7.882244 32 H 7.933138 8.371707 8.094764 7.336735 6.840955 33 H 9.088264 10.046485 10.107265 9.217192 8.168661 34 H 5.104764 5.995510 5.839043 4.726584 3.538833 35 H 6.797029 8.065430 8.393813 7.543030 6.170840 36 H 2.929249 4.246309 5.260326 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056075 8.681111 7.414152 6.432766 42 H 11.915616 12.911997 12.743964 11.543897 10.425604 43 H 11.040878 12.198997 12.304974 11.266951 10.007017 44 H 7.076630 8.228828 8.539781 7.771847 6.543382 45 H 5.409871 6.502996 6.797830 6.086172 4.904913 46 H 6.455270 7.445005 7.325350 6.172342 4.940660 47 H 6.782673 7.941599 8.097417 7.135868 5.821785 48 H 7.837338 8.942433 8.944958 7.838045 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625832 5.612868 6.429529 7.189289 7.200364 33 H 3.166043 3.689813 4.094474 4.083586 3.606103 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037451 4.989200 5.046323 4.094282 36 H 7.308994 8.318831 9.600984 10.029786 9.215798 37 H 8.331428 9.142344 10.508221 11.151009 10.504471 38 H 10.045925 10.630016 12.013172 12.838794 12.368844 39 H 8.148935 8.191547 9.476922 10.606741 10.581661 40 H 5.904833 6.139074 7.478000 8.484405 8.322686 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040425 45 H 3.461014 4.488535 5.708027 6.129240 5.423523 46 H 3.319634 3.649042 4.727759 5.433464 5.217271 47 H 4.007835 4.724253 5.633809 5.956960 5.404925 48 H 2.671944 3.194767 3.927321 4.236440 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466187 0.000000 33 H 3.108859 4.161424 0.000000 34 H 4.434558 5.024652 4.982087 0.000000 35 H 2.827981 7.126648 4.779803 3.483583 0.000000 36 H 7.861027 8.796485 8.574226 5.230107 5.211526 37 H 9.129056 8.394251 9.261552 5.632536 6.806434 38 H 11.022701 9.124417 10.880924 7.017709 8.931500 39 H 9.437535 7.383225 9.494012 5.012692 8.081806 40 H 7.130665 6.480322 7.591242 2.756602 5.632988 41 H 3.363420 5.278914 4.253244 3.182829 4.521330 42 H 3.383811 7.967558 4.847930 6.933366 6.052489 43 H 2.132504 7.986107 4.103009 6.554082 4.562787 44 H 2.800207 5.158834 2.677566 3.644837 2.561071 45 H 4.099030 4.602616 3.783851 2.559402 3.028847 46 H 4.242161 7.415415 6.259513 2.653517 3.060121 47 H 4.428736 8.596353 6.840293 3.881580 2.514094 48 H 3.069372 7.887897 5.750512 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814959 10.099477 7.351499 5.456590 42 H 11.091051 12.233263 13.909950 11.582870 9.502745 43 H 9.723367 11.145011 13.113406 11.541150 9.239229 44 H 6.056189 7.087188 9.032635 8.286744 6.107797 45 H 4.864746 5.513126 7.318803 6.656038 4.598803 46 H 5.798907 6.885434 8.468960 6.399623 4.061919 47 H 5.351676 6.963049 8.869695 7.555570 5.164559 48 H 6.691895 8.110853 9.929642 8.105696 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514109 0.000000 45 H 4.571364 7.187004 6.069618 1.770110 0.000000 46 H 3.490850 6.387163 6.050620 4.763285 4.411685 47 H 4.893544 6.870049 5.983100 4.908916 4.829181 48 H 3.557993 5.131485 4.544764 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495060667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000022 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3024 2998. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000066 0.000000710 0.000000300 2 9 0.000000328 0.000001146 0.000000655 3 9 -0.000000354 0.000000393 -0.000000102 4 8 -0.000000158 0.000000003 -0.000000188 5 7 0.000000701 -0.000000076 0.000000298 6 7 0.000000941 -0.000000743 0.000000303 7 7 0.000000879 -0.000000426 0.000000410 8 7 -0.000000206 -0.000000002 -0.000000254 9 7 -0.000000468 -0.000002138 -0.000001134 10 6 0.000000887 -0.000000866 0.000000279 11 6 0.000000954 -0.000000015 0.000000484 12 6 0.000000414 0.000000127 0.000000366 13 6 0.000000035 0.000000250 0.000000169 14 6 -0.000000173 0.000000630 0.000000137 15 6 -0.000000658 0.000000852 -0.000000054 16 6 -0.000000142 0.000000607 0.000000006 17 6 -0.000000082 0.000000240 0.000000042 18 6 -0.000000219 -0.000000073 0.000000136 19 6 -0.000000396 -0.000001782 -0.000000970 20 6 -0.000000260 -0.000000510 -0.000000376 21 6 -0.000000080 -0.000000687 -0.000000317 22 6 -0.000000248 -0.000001098 -0.000000519 23 6 -0.000000355 -0.000001355 -0.000000748 24 6 -0.000000448 -0.000001163 -0.000000827 25 6 -0.000000443 -0.000000736 -0.000000568 26 6 0.000000134 0.000000568 0.000000226 27 6 -0.000000235 0.000000410 0.000000055 28 6 -0.000000244 0.000000569 0.000000178 29 6 0.000000014 0.000000950 0.000000334 30 6 0.000000100 0.000001175 0.000000479 31 6 0.000000214 0.000000880 0.000000555 32 1 0.000001026 -0.000001179 0.000000171 33 1 0.000000968 0.000000187 0.000000753 34 1 -0.000000193 -0.000000155 -0.000000119 35 1 0.000000020 0.000000946 0.000000394 36 1 -0.000000048 0.000000261 0.000000083 37 1 0.000000069 -0.000000525 -0.000000149 38 1 -0.000000061 -0.000001255 -0.000000530 39 1 -0.000000632 -0.000001348 -0.000000956 40 1 -0.000000503 -0.000000604 -0.000000600 41 1 -0.000000326 0.000000094 -0.000000167 42 1 -0.000000072 0.000001109 0.000000382 43 1 0.000000251 0.000001449 0.000000733 44 1 0.000000675 0.000000456 0.000000601 45 1 0.000000517 0.000000079 0.000000347 46 1 -0.000000774 0.000000563 -0.000000259 47 1 -0.000000758 0.000001069 -0.000000059 48 1 -0.000000660 0.000001013 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002138 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000050 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 19 92 DE= -1.05D-11 DEPred=-8.12D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00284 0.00325 0.00462 0.00700 Eigenvalues --- 0.00854 0.01022 0.01330 0.01597 0.01657 Eigenvalues --- 0.01856 0.01977 0.02061 0.02126 0.02142 Eigenvalues --- 0.02178 0.02190 0.02218 0.02231 0.02236 Eigenvalues --- 0.02238 0.02245 0.02264 0.02269 0.02284 Eigenvalues --- 0.02296 0.02303 0.02336 0.02369 0.02491 Eigenvalues --- 0.02530 0.02910 0.02938 0.03504 0.04376 Eigenvalues --- 0.04853 0.04982 0.05172 0.05455 0.05555 Eigenvalues --- 0.05618 0.05978 0.06751 0.07144 0.07482 Eigenvalues --- 0.07847 0.08500 0.08556 0.09608 0.12805 Eigenvalues --- 0.15190 0.15371 0.15842 0.15979 0.15991 Eigenvalues --- 0.15997 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16024 0.16090 0.16294 0.17352 0.17725 Eigenvalues --- 0.18931 0.19552 0.21501 0.21902 0.22028 Eigenvalues --- 0.22728 0.23075 0.23267 0.23481 0.23713 Eigenvalues --- 0.24130 0.24603 0.24912 0.25003 0.25062 Eigenvalues --- 0.25360 0.25613 0.25817 0.26419 0.27470 Eigenvalues --- 0.28573 0.29506 0.29723 0.30588 0.31579 Eigenvalues --- 0.33142 0.33514 0.34234 0.34566 0.34705 Eigenvalues --- 0.34716 0.34899 0.35032 0.35238 0.35498 Eigenvalues --- 0.35534 0.35571 0.35603 0.35623 0.35753 Eigenvalues --- 0.35940 0.36009 0.36112 0.36389 0.37660 Eigenvalues --- 0.38915 0.40547 0.41060 0.42744 0.42799 Eigenvalues --- 0.43545 0.45260 0.45888 0.46121 0.46968 Eigenvalues --- 0.47136 0.47428 0.47485 0.48140 0.48305 Eigenvalues --- 0.48615 0.49370 0.50138 0.51704 0.52489 Eigenvalues --- 0.52852 0.53771 0.54439 0.56007 0.60121 Eigenvalues --- 0.66698 0.67636 1.30855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.26805653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44068839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85725 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91520 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 -0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11458 D5 1.27170 -0.00000 0.00000 -0.00001 -0.00001 1.27169 D6 -0.83568 0.00000 0.00000 -0.00001 -0.00001 -0.83569 D7 -2.93454 0.00000 0.00000 -0.00001 -0.00001 -2.93455 D8 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55882 0.00000 0.00000 0.00003 0.00003 -1.55879 D15 2.58203 0.00000 0.00000 0.00003 0.00003 2.58206 D16 0.54244 0.00000 0.00000 0.00003 0.00003 0.54247 D17 1.55321 0.00000 0.00000 0.00003 0.00003 1.55325 D18 -0.58913 0.00000 0.00000 0.00003 0.00003 -0.58909 D19 -2.62871 0.00000 0.00000 0.00003 0.00003 -2.62868 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01304 0.00000 0.00000 0.00000 0.00000 0.01304 D29 -3.14055 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0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000024 0.000004 NO Predicted change in Energy=-2.065049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926420 6.673787 2 9 0 -1.988839 10.819410 2.821683 3 9 0 2.368140 9.375472 -0.054401 4 8 0 1.084419 8.418257 4.470428 5 7 0 1.125792 11.197751 5.089100 6 7 0 2.143774 10.918669 5.934735 7 7 0 2.701427 12.623959 4.566402 8 7 0 -0.492434 7.381501 6.490010 9 7 0 3.769462 4.254680 11.989893 10 6 0 3.060382 11.797178 5.582661 11 6 0 1.479437 12.213735 4.284232 12 6 0 -0.101763 10.427954 5.116089 13 6 0 -0.055044 9.191339 4.179924 14 6 0 -1.351269 8.339413 4.374021 15 6 0 -1.369243 7.118144 3.444037 16 6 0 -1.478480 7.879639 5.803461 17 6 0 -2.193908 7.228555 8.034219 18 6 0 -0.874600 7.012623 7.765502 19 6 0 2.985449 4.722427 11.278458 20 6 0 0.120963 6.429657 8.682229 21 6 0 -0.114497 6.371191 10.060155 22 6 0 0.818216 5.809888 10.914102 23 6 0 2.013887 5.301717 10.397138 24 6 0 2.264388 5.361708 9.023645 25 6 0 1.322414 5.922187 8.177895 26 6 0 0.070076 9.649265 2.730205 27 6 0 1.179237 9.294615 1.966529 28 6 0 1.283827 9.733943 0.658675 29 6 0 0.321190 10.524507 0.058040 30 6 0 -0.790603 10.885549 0.808433 31 6 0 -0.892524 10.445725 2.114784 32 1 0 4.019186 11.848608 6.079403 33 1 0 0.823835 12.619214 3.527278 34 1 0 0.912128 7.972854 5.323123 35 1 0 -2.207677 8.975059 4.140858 36 1 0 -2.744181 7.002734 8.934821 37 1 0 -1.027584 6.781927 10.475298 38 1 0 0.628875 5.770678 11.980350 39 1 0 3.191633 4.967503 8.624438 40 1 0 1.511141 5.963312 7.112439 41 1 0 1.954118 8.677032 2.399288 42 1 0 0.441626 10.846938 -0.968923 43 1 0 -1.578954 11.502582 0.394481 44 1 0 -0.929802 11.080965 4.841733 45 1 0 -0.239730 10.104701 6.147107 46 1 0 -0.487267 6.499170 3.616921 47 1 0 -2.260361 6.514506 3.627473 48 1 0 -1.377489 7.428151 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918007 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647689 4.234243 4.799821 0.000000 5 N 5.482247 3.871079 5.596404 2.847816 0.000000 6 N 5.977765 5.174885 6.188824 3.085204 1.352506 7 N 7.665855 5.319684 5.658230 4.506868 2.188586 8 N 2.551354 5.245480 7.415397 2.764061 4.375496 9 N 9.341985 12.661350 13.162493 9.004842 10.139831 10 C 7.255134 5.837265 6.174167 4.069226 2.084599 11 C 6.630306 4.013992 5.260158 3.820518 1.343540 12 C 4.117960 2.996430 5.825986 2.421319 1.449210 13 C 4.045222 2.869668 4.882134 1.407276 2.499333 14 C 2.847134 2.994433 5.875231 2.438870 3.849320 15 C 3.697718 3.804023 5.594876 2.960445 5.057137 16 C 1.734535 4.218260 7.165791 2.938629 4.278133 17 C 1.718370 6.332994 9.531386 4.986323 5.953877 18 C 2.540022 6.338336 8.789159 4.083023 5.355371 19 C 8.187360 11.551354 12.266442 7.976361 9.148568 20 C 3.984787 7.620183 9.489802 4.756263 6.054336 21 C 4.699642 8.700304 10.839440 6.072308 7.038849 22 C 6.072251 9.922808 11.637170 6.956679 7.940675 23 C 6.758155 10.190891 11.222997 6.760371 7.982932 24 C 6.291549 9.291974 9.926328 5.609509 7.129968 25 C 4.977347 7.977230 8.988293 4.475747 6.116444 26 C 5.273671 2.369966 3.620787 2.360646 3.012762 27 C 6.427593 3.618424 2.346101 2.654526 3.657216 28 C 7.590323 4.070281 1.346371 4.037358 4.668659 29 C 7.836051 3.613990 2.350091 4.948533 5.139280 30 C 6.924169 2.343784 3.605895 4.797234 4.700442 31 C 5.610809 1.356928 4.059894 3.683476 3.672289 32 H 8.043588 6.911465 6.816590 4.792595 3.126666 33 H 6.810124 3.412959 5.072984 4.313407 2.133313 34 H 4.118322 4.772389 5.745004 0.977321 3.240429 35 H 2.847627 2.278100 6.220822 3.355077 4.117225 36 H 2.453609 7.246241 10.609987 6.049189 6.882182 37 H 4.423345 8.706497 11.363625 6.572411 7.290244 38 H 6.768849 10.780690 12.682855 7.975971 8.785748 39 H 7.115211 9.734170 9.768857 5.796883 7.455354 40 H 4.919328 7.364926 7.983788 3.631675 5.625100 41 H 6.569769 4.507229 2.584535 2.261187 3.778259 42 H 8.867649 4.502956 2.590950 5.991513 6.106619 43 H 7.360457 2.554612 4.506179 5.763677 5.426604 44 H 4.183686 2.295772 6.144694 3.359311 2.073716 45 H 3.538524 3.824740 6.766939 2.721896 2.044208 46 H 4.193552 4.642369 5.468553 2.623274 5.181306 47 H 3.433472 4.388077 6.569958 3.939847 5.961139 48 H 4.592861 3.471896 4.882121 3.367057 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446288 6.433069 0.000000 9 N 9.149675 11.238049 7.628203 0.000000 10 C 1.317537 1.358380 5.739685 9.921930 0.000000 11 C 2.200613 1.319532 5.666057 11.312293 2.087780 12 C 2.439963 3.603119 3.364692 10.017228 3.477301 13 C 3.301186 4.419318 2.967039 9.999653 4.296969 14 C 4.615594 5.900736 2.476409 10.045319 5.734074 15 C 5.743593 6.938592 3.180582 10.374843 6.788863 16 C 4.730081 6.442866 1.300683 8.885559 5.999762 17 C 6.069618 8.068484 2.302822 7.749392 7.381735 18 C 5.264930 7.383042 1.381667 6.857043 6.568169 19 C 8.225400 10.371430 6.488111 1.157412 9.082941 20 C 5.638415 7.871988 2.467405 5.383560 6.859868 21 C 6.542052 8.786801 3.729545 4.825831 7.718105 22 C 7.256090 9.501123 4.874461 3.505118 8.324615 23 C 7.174961 9.385383 5.086531 2.591370 8.152629 24 C 6.358909 8.532192 4.254285 3.505622 7.340930 25 C 5.538161 7.736814 2.876148 4.827002 6.653667 26 C 4.022514 4.375435 4.426658 11.337055 4.657464 27 C 4.394831 4.490093 5.188098 11.514253 4.783089 28 C 5.475389 5.062817 6.534030 12.829544 5.626609 29 C 6.165445 5.513489 7.204908 13.912958 6.296372 30 C 5.906829 5.416519 6.681884 13.776344 6.201162 31 C 4.902531 4.865349 5.356505 12.553125 5.429371 32 H 2.098305 2.151006 6.362260 9.626214 1.081066 33 H 3.229542 2.145963 6.159868 12.257977 3.146821 34 H 3.250976 5.040535 1.919405 8.150766 4.394066 35 H 5.092224 6.131465 3.316625 10.936888 6.147813 36 H 6.944578 8.963030 3.345285 7.701482 8.241154 37 H 6.912804 9.107684 4.065513 5.629621 8.111850 38 H 8.083699 10.306772 5.830602 3.487353 9.119284 39 H 6.614294 8.679244 4.894438 3.488308 7.477573 40 H 5.132521 7.229336 2.532389 5.639946 6.226907 41 H 4.190500 4.564328 4.939435 10.715987 4.592712 42 H 7.110763 6.237334 8.277524 14.915203 7.119277 43 H 6.700304 6.081454 7.437695 14.683025 6.966165 44 H 3.266170 3.955056 4.073590 10.944288 4.121105 45 H 2.527595 4.182785 2.756313 9.188826 3.751508 46 H 5.641507 6.970102 3.005523 9.657336 6.672244 47 H 6.642027 7.926308 3.474387 10.554414 7.748529 48 H 6.090393 6.952467 4.187081 11.338880 6.994742 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391221 1.551710 0.000000 14 C 4.799096 2.544392 1.563218 0.000000 15 C 5.897962 3.918815 2.562575 1.535152 0.000000 16 C 5.462757 2.976868 2.526382 1.506942 2.481671 17 C 7.239328 4.809231 4.825231 3.916771 4.664979 18 C 6.686725 4.391031 4.274910 3.672837 4.350962 19 C 10.358907 8.947553 8.922161 8.919695 9.277983 20 C 7.392116 5.362214 5.284753 4.937134 5.489388 21 C 8.368825 6.395411 6.521802 6.142933 6.775349 22 C 9.241301 7.469260 7.585905 7.340151 7.892933 23 C 9.242794 7.657921 7.619934 7.538555 7.942959 24 C 8.368300 6.821620 6.596019 6.599902 6.886245 25 C 7.400597 5.630707 5.344953 5.240326 5.575370 26 C 3.313277 2.515617 1.525462 2.537334 2.997961 27 C 3.739402 3.584013 2.536381 3.621034 3.662623 28 C 4.396850 4.719115 3.806072 4.763637 4.651820 29 C 4.696352 5.076620 4.348426 5.118539 5.091743 30 C 4.358708 4.386319 3.844261 4.417077 4.634067 31 C 3.668591 3.103781 2.557276 3.122683 3.614827 32 H 3.131498 4.464129 5.221920 6.638114 7.639216 33 H 1.080373 2.860537 3.598430 4.874909 5.922693 34 H 4.402977 2.664274 1.930552 2.481557 3.076711 35 H 4.909622 2.738039 2.163824 1.091717 2.153291 36 H 8.162196 5.770374 5.884768 4.952556 5.661491 37 H 8.609238 6.547654 6.810495 6.305245 7.047581 38 H 10.073066 8.327191 8.544900 8.268954 8.869993 39 H 8.618403 7.278152 6.937969 7.076283 7.229343 40 H 6.860579 5.149748 4.633869 4.619327 4.804938 41 H 4.035666 3.830585 2.733479 3.865118 3.816591 42 H 5.526376 6.123577 5.431235 6.168404 6.054533 43 H 4.998966 5.062658 4.689747 5.088636 5.344817 44 H 2.720001 1.089653 2.184921 2.812915 4.224998 45 H 3.297553 1.089277 2.176729 2.737808 4.183529 46 H 6.080253 4.222731 2.784163 2.169376 1.091283 47 H 6.848258 4.710690 3.511989 2.171191 1.091842 48 H 5.884085 4.244452 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226148 0.000000 21 C 4.717554 3.027118 2.500925 3.716497 1.399122 22 C 5.973051 4.402186 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933608 3.763202 2.452100 2.418957 25 C 4.161077 3.753900 2.487165 3.717338 1.398343 26 C 3.869691 6.254440 5.761815 10.288137 6.767204 27 C 4.877260 7.243174 6.561542 10.529925 7.377571 28 C 6.126794 8.530548 7.910208 11.865521 8.754883 29 C 6.576017 8.989351 8.553842 12.909693 9.549058 30 C 5.870177 8.219176 7.962878 12.722581 9.092997 31 C 4.531499 6.861741 6.611894 11.479013 7.764489 32 H 6.786251 7.985533 7.083702 8.881511 7.164906 33 H 5.739794 7.647123 7.230566 11.274423 8.085676 34 H 2.440168 4.189449 3.174848 7.094360 3.780343 35 H 2.120359 4.267168 4.332009 9.797897 5.703129 36 H 3.489466 1.079296 2.205161 6.597053 2.932792 37 H 4.820201 2.742017 2.723897 4.581598 2.158321 38 H 6.858762 5.066109 4.644114 2.672999 3.401445 39 H 6.184530 5.870671 4.631904 2.673275 3.401508 40 H 3.784649 4.022178 2.686877 4.590108 2.148096 41 H 4.899690 7.145394 6.290323 9.774569 6.920007 42 H 7.639166 10.054616 9.629362 13.927635 10.618848 43 H 6.510982 8.775595 8.659550 13.611217 9.864636 44 H 3.387397 5.160522 5.010277 9.858581 6.122759 45 H 2.569727 3.956289 3.547283 8.105641 4.479162 46 H 2.769323 4.791361 4.198141 8.597425 5.102168 47 H 2.685116 4.464717 4.392237 9.448156 5.588243 48 H 3.436938 5.698733 5.407194 10.257787 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031688 9.070651 9.025599 7.924994 6.718392 27 C 8.702123 9.608992 9.365631 8.151576 7.069288 28 C 10.082224 10.990395 10.724518 9.489502 8.430281 29 C 10.838919 11.846043 11.706396 10.526755 9.387003 30 C 10.316536 11.422573 11.444982 10.360284 9.132840 31 C 8.963040 10.091859 10.173763 9.140333 7.882237 32 H 7.933211 8.371778 8.094804 7.336740 6.840958 33 H 9.088275 10.046498 10.107273 9.217192 8.168658 34 H 5.104778 5.995522 5.839047 4.726579 3.538826 35 H 6.797030 8.065431 8.393813 7.543029 6.170838 36 H 2.929243 4.246306 5.260327 5.271302 4.275245 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388173 2.140564 1.082823 41 H 8.263472 9.056095 8.681125 7.414158 6.432769 42 H 11.915627 12.912009 12.743973 11.543900 10.425605 43 H 11.040882 12.199001 12.304974 11.266946 10.007012 44 H 7.076625 8.228820 8.539762 7.771816 6.543351 45 H 5.409874 6.502993 6.797809 6.086137 4.904877 46 H 6.455277 7.445015 7.325368 6.172365 4.940682 47 H 6.782675 7.941605 8.097433 7.135893 5.821810 48 H 7.837343 8.942440 8.944971 7.838062 6.554911 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625807 5.612835 6.429486 7.189244 7.200325 33 H 3.166082 3.689878 4.094540 4.083633 3.606122 34 H 3.200411 3.617337 4.999667 5.880581 5.636090 35 H 2.762726 4.037451 4.989198 5.046321 4.094280 36 H 7.308996 8.318835 9.600986 10.029786 9.215796 37 H 8.331443 9.142363 10.508240 11.151025 10.504483 38 H 10.045938 10.630034 12.013190 12.838809 12.368854 39 H 8.148926 8.191544 9.476922 10.606738 10.581654 40 H 5.904820 6.139066 7.477994 8.484398 8.322676 41 H 2.145777 1.081263 2.143848 3.400155 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988219 4.920629 4.975775 4.040430 45 H 3.461014 4.488534 5.708026 6.129241 5.423525 46 H 3.319638 3.649047 4.727764 5.433467 5.217273 47 H 4.007835 4.724254 5.633809 5.956959 5.404923 48 H 2.671944 3.194767 3.927321 4.236440 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466157 0.000000 33 H 3.108871 4.161423 0.000000 34 H 4.434558 5.024663 4.982120 0.000000 35 H 2.827978 7.126645 4.779792 3.483583 0.000000 36 H 7.861026 8.796536 8.574211 5.230114 5.211524 37 H 9.129067 8.394346 9.261569 5.632557 6.806437 38 H 11.022709 9.124506 10.880941 7.017726 8.931501 39 H 9.437524 7.383201 9.494008 5.012680 8.081804 40 H 7.130652 6.480291 7.591232 2.756579 5.632986 41 H 3.363420 5.278887 4.253316 3.182833 4.521330 42 H 3.383811 7.967508 4.847976 6.933367 6.052487 43 H 2.132504 7.986066 4.103009 6.554082 4.562785 44 H 2.800209 5.158836 2.677545 3.644831 2.561060 45 H 4.099033 4.602625 3.783840 2.559394 3.028852 46 H 4.242163 7.415418 6.259549 2.653521 3.060121 47 H 4.428735 8.596355 6.840304 3.881584 2.514092 48 H 3.069373 7.887884 5.750537 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708579 2.455944 0.000000 39 H 6.282706 4.951728 4.298252 0.000000 40 H 4.744391 4.292328 4.950966 2.470188 0.000000 41 H 8.221343 8.814982 10.099500 7.351499 5.456583 42 H 11.091051 12.233278 13.909966 11.582870 9.502741 43 H 9.723363 11.145020 13.113413 11.541142 9.239219 44 H 6.056179 7.087196 9.032633 8.286706 6.107756 45 H 4.864753 5.513146 7.318808 6.655992 4.598752 46 H 5.798904 6.885435 8.468967 6.399651 4.061948 47 H 5.351672 6.963043 8.869696 7.555602 5.164594 48 H 6.691892 8.110854 9.929647 8.105716 5.719941 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478999 5.974890 4.514113 0.000000 45 H 4.571363 7.187005 6.069621 1.770110 0.000000 46 H 3.490856 6.387166 6.050622 4.763280 4.411685 47 H 4.893546 6.870048 5.983097 4.908906 4.829183 48 H 3.557993 5.131485 4.544764 4.417722 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490280066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000002 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3086 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3405 3293. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000240 0.000000728 0.000000247 2 9 0.000000154 0.000001171 0.000000647 3 9 -0.000000544 0.000000452 0.000000047 4 8 -0.000000231 0.000000160 -0.000000219 5 7 0.000000597 -0.000000822 0.000000633 6 7 0.000000236 -0.000000118 0.000000119 7 7 0.000001412 -0.000000642 0.000000505 8 7 -0.000000066 -0.000000190 0.000000072 9 7 -0.000000333 -0.000002225 -0.000001027 10 6 0.000001092 -0.000000585 0.000000218 11 6 0.000000908 -0.000000260 0.000000510 12 6 0.000000791 0.000000743 0.000000456 13 6 0.000000202 0.000000090 0.000000419 14 6 -0.000000236 0.000000631 -0.000000056 15 6 -0.000000727 0.000000686 -0.000000162 16 6 -0.000000219 0.000000632 0.000000442 17 6 0.000000062 0.000000280 0.000000137 18 6 -0.000000082 0.000000095 -0.000000571 19 6 -0.000000745 -0.000001570 -0.000001275 20 6 -0.000000294 -0.000000520 -0.000000447 21 6 -0.000000047 -0.000000636 -0.000000188 22 6 -0.000000144 -0.000001052 -0.000000496 23 6 -0.000000180 -0.000001440 -0.000000686 24 6 -0.000000568 -0.000001219 -0.000000775 25 6 -0.000000380 -0.000000867 -0.000000574 26 6 0.000000075 0.000000554 0.000000188 27 6 -0.000000300 0.000000372 0.000000202 28 6 0.000000064 0.000000580 -0.000000252 29 6 -0.000000153 0.000000955 0.000000516 30 6 0.000000068 0.000001120 0.000000633 31 6 0.000000371 0.000000953 0.000000175 32 1 0.000000988 -0.000001161 0.000000212 33 1 0.000000911 0.000000199 0.000000495 34 1 -0.000000168 -0.000000139 -0.000000133 35 1 -0.000000037 0.000000894 0.000000419 36 1 -0.000000087 0.000000234 0.000000068 37 1 0.000000085 -0.000000431 -0.000000137 38 1 -0.000000043 -0.000001172 -0.000000531 39 1 -0.000000674 -0.000001416 -0.000000976 40 1 -0.000000550 -0.000000674 -0.000000563 41 1 -0.000000266 0.000000060 -0.000000074 42 1 -0.000000036 0.000001093 0.000000387 43 1 0.000000279 0.000001414 0.000000750 44 1 0.000000665 0.000000393 0.000000714 45 1 0.000000514 -0.000000019 0.000000242 46 1 -0.000000738 0.000000575 -0.000000244 47 1 -0.000000733 0.000001081 -0.000000060 48 1 -0.000000651 0.000001013 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000714 RMS 0.000000152 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 19 93 DE= 1.55D-11 DEPred=-2.07D-11 R=-7.49D-01 Trust test=-7.49D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00276 0.00451 0.00466 0.00616 Eigenvalues --- 0.00873 0.01040 0.01344 0.01510 0.01667 Eigenvalues --- 0.01853 0.01988 0.02126 0.02127 0.02148 Eigenvalues --- 0.02180 0.02189 0.02217 0.02232 0.02237 Eigenvalues --- 0.02243 0.02248 0.02265 0.02281 0.02288 Eigenvalues --- 0.02299 0.02309 0.02332 0.02358 0.02489 Eigenvalues --- 0.02519 0.02909 0.03244 0.03503 0.04389 Eigenvalues --- 0.04838 0.05076 0.05245 0.05439 0.05542 Eigenvalues --- 0.05613 0.05981 0.06739 0.07113 0.07161 Eigenvalues --- 0.07488 0.08532 0.08743 0.09573 0.12650 Eigenvalues --- 0.15046 0.15505 0.15830 0.15979 0.15988 Eigenvalues --- 0.15997 0.16000 0.16003 0.16007 0.16011 Eigenvalues --- 0.16025 0.16095 0.16282 0.17448 0.17652 Eigenvalues --- 0.18865 0.19519 0.21021 0.22017 0.22080 Eigenvalues --- 0.22553 0.23056 0.23425 0.23494 0.23703 Eigenvalues --- 0.24115 0.24593 0.24880 0.25002 0.25052 Eigenvalues --- 0.25362 0.25441 0.25812 0.27094 0.27690 Eigenvalues --- 0.28681 0.29507 0.29706 0.30513 0.31643 Eigenvalues --- 0.33071 0.33615 0.34226 0.34555 0.34666 Eigenvalues --- 0.34710 0.34996 0.35038 0.35215 0.35494 Eigenvalues --- 0.35539 0.35574 0.35603 0.35630 0.35742 Eigenvalues --- 0.35956 0.36007 0.36115 0.36417 0.37549 Eigenvalues --- 0.39386 0.40870 0.41093 0.42672 0.42863 Eigenvalues --- 0.43520 0.45154 0.45871 0.46119 0.46968 Eigenvalues --- 0.47129 0.47432 0.47585 0.48010 0.48265 Eigenvalues --- 0.48605 0.49307 0.50102 0.51690 0.52830 Eigenvalues --- 0.52984 0.53867 0.54177 0.55948 0.60090 Eigenvalues --- 0.66714 0.67519 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.08954192D-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: 0.32784 0.67216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84771 0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61331 0.00000 -0.00000 0.00000 0.00000 2.61331 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 2.61192 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.162043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926443 6.673798 2 9 0 -1.988850 10.819397 2.821668 3 9 0 2.368153 9.375477 -0.054390 4 8 0 1.084419 8.418274 4.470438 5 7 0 1.125780 11.197762 5.089103 6 7 0 2.143744 10.918696 5.934763 7 7 0 2.701428 12.623954 4.566405 8 7 0 -0.492434 7.381501 6.490009 9 7 0 3.769462 4.254649 11.989873 10 6 0 3.060361 11.797195 5.582688 11 6 0 1.479442 12.213727 4.284219 12 6 0 -0.101777 10.427966 5.116085 13 6 0 -0.055048 9.191347 4.179925 14 6 0 -1.351268 8.339413 4.374022 15 6 0 -1.369231 7.118139 3.444044 16 6 0 -1.478480 7.879646 5.803464 17 6 0 -2.193902 7.228576 8.034228 18 6 0 -0.874597 7.012631 7.765505 19 6 0 2.985449 4.722403 11.278442 20 6 0 0.120965 6.429657 8.682227 21 6 0 -0.114481 6.371208 10.060157 22 6 0 0.818231 5.809898 10.914099 23 6 0 2.013888 5.301702 10.397127 24 6 0 2.264376 5.361676 9.023631 25 6 0 1.322403 5.922163 8.177885 26 6 0 0.070074 9.649267 2.730205 27 6 0 1.179241 9.294621 1.966535 28 6 0 1.283834 9.733944 0.658680 29 6 0 0.321194 10.524498 0.058038 30 6 0 -0.790605 10.885536 0.808423 31 6 0 -0.892529 10.445717 2.114776 32 1 0 4.019156 11.848633 6.079447 33 1 0 0.823856 12.619191 3.527243 34 1 0 0.912127 7.972868 5.323130 35 1 0 -2.207680 8.975052 4.140853 36 1 0 -2.744172 7.002761 8.934833 37 1 0 -1.027557 6.781964 10.475304 38 1 0 0.628900 5.770701 11.980349 39 1 0 3.191611 4.967451 8.624418 40 1 0 1.511120 5.963275 7.112427 41 1 0 1.954125 8.677045 2.399301 42 1 0 0.441632 10.846925 -0.968927 43 1 0 -1.578959 11.502561 0.394465 44 1 0 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6.332994 9.531383 4.986318 5.953863 18 C 2.540022 6.338340 8.789154 4.083019 5.355367 19 C 8.187360 11.551364 12.266427 7.976359 9.148583 20 C 3.984786 7.620189 9.489794 4.756260 6.054339 21 C 4.699643 8.700308 10.839426 6.072298 7.038839 22 C 6.072252 9.922813 11.637155 6.956670 7.940671 23 C 6.758155 10.190900 11.222984 6.760369 7.982944 24 C 6.291548 9.291985 9.926320 5.609515 7.129994 25 C 4.977346 7.977240 8.988288 4.475754 6.116468 26 C 5.273668 2.369966 3.620786 2.360646 3.012765 27 C 6.427592 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668661 29 C 7.836051 3.613990 2.350091 4.948532 5.139286 30 C 6.924168 2.343784 3.605895 4.797233 4.700450 31 C 5.610806 1.356928 4.059894 3.683476 3.672297 32 H 8.043556 6.911482 6.816617 4.792593 3.126666 33 H 6.810122 3.412977 5.072931 4.313376 2.133313 34 H 4.118316 4.772390 5.745002 0.977321 3.240426 35 H 2.847627 2.278101 6.220824 3.355078 4.117229 36 H 2.453610 7.246240 10.609984 6.049183 6.882165 37 H 4.423347 8.706497 11.363610 6.572395 7.290220 38 H 6.768851 10.780694 12.682837 7.975958 8.785736 39 H 7.115210 9.734184 9.768853 5.796895 7.455393 40 H 4.919325 7.364939 7.983789 3.631694 5.625138 41 H 6.569766 4.507229 2.584536 2.261185 3.778254 42 H 8.867650 4.502956 2.590950 5.991512 6.106625 43 H 7.360456 2.554612 4.506179 5.763676 5.426614 44 H 4.183678 2.295776 6.144689 3.359310 2.073718 45 H 3.538502 3.824739 6.766939 2.721897 2.044207 46 H 4.193564 4.642368 5.468553 2.623273 5.181301 47 H 3.433490 4.388078 6.569960 3.939847 5.961138 48 H 4.592871 3.471895 4.882124 3.367059 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446288 6.433065 0.000000 9 N 9.149690 11.238054 7.628202 0.000000 10 C 1.317537 1.358380 5.739681 9.921937 0.000000 11 C 2.200613 1.319532 5.666058 11.312303 2.087780 12 C 2.439962 3.603120 3.364703 10.017250 3.477301 13 C 3.301193 4.419312 2.967041 9.999657 4.296971 14 C 4.615595 5.900733 2.476407 10.045315 5.734073 15 C 5.743597 6.938585 3.180571 10.374822 6.788862 16 C 4.730071 6.442858 1.300684 8.885558 5.999751 17 C 6.069589 8.068467 2.302822 7.749392 7.381707 18 C 5.264916 7.383031 1.381667 6.857042 6.568153 19 C 8.225413 10.371433 6.488110 1.157412 9.082946 20 C 5.638409 7.871982 2.467404 5.383559 6.859858 21 C 6.542026 8.786780 3.729543 4.825831 7.718075 22 C 7.256073 9.501107 4.874459 3.505118 8.324591 23 C 7.174969 9.385384 5.086530 2.591370 8.152629 24 C 6.358941 8.532208 4.254284 3.505622 7.340952 25 C 5.538189 7.736828 2.876148 4.827002 6.653686 26 C 4.022530 4.375434 4.426658 11.337055 4.657475 27 C 4.394851 4.490082 5.188096 11.514246 4.783101 28 C 5.475412 5.062810 6.534027 12.829535 5.626626 29 C 6.165467 5.513493 7.204906 13.912953 6.296393 30 C 5.906849 5.416532 6.681885 13.776345 6.201183 31 C 4.902547 4.865360 5.356507 12.553128 5.429388 32 H 2.098305 2.151006 6.362253 9.626218 1.081066 33 H 3.229542 2.145963 6.159870 12.257987 3.146822 34 H 3.250981 5.040520 1.919404 8.150765 4.394060 35 H 5.092225 6.131470 3.316626 10.936889 6.147816 36 H 6.944544 8.963010 3.345285 7.701481 8.241121 37 H 6.912758 9.107650 4.065511 5.629621 8.111801 38 H 8.083670 10.306747 5.830600 3.487353 9.119249 39 H 6.614347 8.679274 4.894438 3.488307 7.477616 40 H 5.132572 7.229365 2.532390 5.639946 6.226947 41 H 4.190518 4.564307 4.939431 10.715975 4.592717 42 H 7.110786 6.237340 8.277522 14.915196 7.119299 43 H 6.700323 6.081474 7.437697 14.683029 6.966188 44 H 3.266166 3.955061 4.073606 10.944314 4.121105 45 H 2.527587 4.182785 2.756327 9.188855 3.751504 46 H 5.641510 6.970087 3.005510 9.657308 6.672239 47 H 6.642028 7.926302 3.474374 10.554386 7.748527 48 H 6.090403 6.952464 4.187072 11.338858 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976867 2.526381 1.506942 2.481671 17 C 7.239320 4.809225 4.825227 3.916771 4.664983 18 C 6.686722 4.391035 4.274909 3.672836 4.350956 19 C 10.358916 8.947573 8.922165 8.919691 9.277962 20 C 7.392117 5.362225 5.284755 4.937131 5.489376 21 C 8.368816 6.395412 6.521797 6.142931 6.775341 22 C 9.241295 7.469266 7.585902 7.340148 7.892921 23 C 9.242801 7.657939 7.619937 7.538552 7.942940 24 C 8.368318 6.821648 6.596028 6.599899 6.886221 25 C 7.400613 5.630734 5.344962 5.240324 5.575348 26 C 3.313267 2.515617 1.525462 2.537334 2.997962 27 C 3.739380 3.584012 2.536381 3.621034 3.662624 28 C 4.396831 4.719115 3.806072 4.763638 4.651821 29 C 4.696344 5.076619 4.348426 5.118539 5.091744 30 C 4.358711 4.386320 3.844262 4.417078 4.634068 31 C 3.668596 3.103782 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221923 6.638113 7.639217 33 H 1.080373 2.860539 3.598414 4.874905 5.922679 34 H 4.402962 2.664278 1.930553 2.481555 3.076705 35 H 4.909628 2.738041 2.163825 1.091717 2.153292 36 H 8.162187 5.770366 5.884764 4.952556 5.661495 37 H 8.609218 6.547643 6.810484 6.305242 7.047579 38 H 10.073054 8.327192 8.544894 8.268951 8.869984 39 H 8.618431 7.278188 6.937982 7.076280 7.229316 40 H 6.860606 5.149785 4.633885 4.619324 4.804910 41 H 4.035636 3.830583 2.733478 3.865118 3.816591 42 H 5.526368 6.123577 5.431235 6.168404 6.054535 43 H 4.998977 5.062659 4.689747 5.088637 5.344818 44 H 2.720010 1.089653 2.184922 2.812921 4.225003 45 H 3.297556 1.089277 2.176728 2.737806 4.183528 46 H 6.080236 4.222731 2.784162 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761814 10.288137 6.767203 27 C 4.877259 7.243171 6.561538 10.529918 7.377566 28 C 6.126794 8.530546 7.910204 11.865512 8.754878 29 C 6.576017 8.989350 8.553840 12.909688 9.549055 30 C 5.870177 8.219176 7.962878 12.722582 9.092997 31 C 4.531499 6.861741 6.611894 11.479017 7.764491 32 H 6.786238 7.985498 7.083680 8.881511 7.164890 33 H 5.739793 7.647124 7.230569 11.274432 8.085681 34 H 2.440166 4.189443 3.174843 7.094359 3.780339 35 H 2.120359 4.267169 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820200 2.742020 2.723897 4.581599 2.158321 38 H 6.858761 5.066111 4.644115 2.672999 3.401445 39 H 6.184529 5.870669 4.631904 2.673274 3.401507 40 H 3.784649 4.022175 2.686876 4.590108 2.148096 41 H 4.899689 7.145389 6.290317 9.774558 6.919999 42 H 7.639166 10.054615 9.629360 13.927628 10.618845 43 H 6.510982 8.775596 8.659552 13.611221 9.864639 44 H 3.387402 5.160523 5.010288 9.858606 6.122776 45 H 2.569724 3.956279 3.547289 8.105669 4.479179 46 H 2.769324 4.791364 4.198132 8.597398 5.102151 47 H 2.685117 4.464722 4.392229 9.448129 5.588227 48 H 3.436938 5.698736 5.407189 10.257766 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070646 9.025599 7.924999 6.718397 27 C 8.702113 9.608981 9.365625 8.151575 7.069288 28 C 10.082214 10.990384 10.724510 9.489499 8.430279 29 C 10.838912 11.846036 11.706391 10.526754 9.387004 30 C 10.316534 11.422571 11.444983 10.360288 9.132844 31 C 8.963039 10.091859 10.173766 9.140340 7.882244 32 H 7.933170 8.371744 8.094799 7.336762 6.840976 33 H 9.088274 10.046499 10.107281 9.217207 8.168672 34 H 5.104768 5.995514 5.839046 4.726585 3.538834 35 H 6.797032 8.065432 8.393814 7.543029 6.170839 36 H 2.929247 4.246308 5.260327 5.271300 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263457 9.056080 8.681114 7.414154 6.432767 42 H 11.915620 12.912002 12.743967 11.543898 10.425604 43 H 11.040882 12.199002 12.304977 11.266952 10.007017 44 H 7.076634 8.228834 8.539785 7.771847 6.543380 45 H 5.409878 6.503004 6.797835 6.086174 4.904912 46 H 6.455265 7.444998 7.325343 6.172335 4.940654 47 H 6.782667 7.941592 8.097409 7.135861 5.821779 48 H 7.837335 8.942428 8.944953 7.838040 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612855 6.429512 7.189272 7.200351 33 H 3.166056 3.689834 4.094495 4.083601 3.606110 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037452 4.989200 5.046322 4.094281 36 H 7.308993 8.318832 9.600984 10.029785 9.215796 37 H 8.331434 9.142350 10.508227 11.151015 10.504477 38 H 10.045931 10.630021 12.013177 12.838800 12.368850 39 H 8.148935 8.191546 9.476922 10.606740 10.581661 40 H 5.904830 6.139072 7.477998 8.484402 8.322683 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988216 4.920626 4.975772 4.040428 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319637 3.649046 4.727763 5.433467 5.217273 47 H 4.007836 4.724256 5.633811 5.956962 5.404926 48 H 2.671945 3.194769 3.927324 4.236442 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434558 5.024660 4.982100 0.000000 35 H 2.827980 7.126647 4.779799 3.483582 0.000000 36 H 7.861025 8.796494 8.574214 5.230107 5.211525 37 H 9.129061 8.394284 9.261561 5.632541 6.806438 38 H 11.022707 9.124458 10.880938 7.017714 8.931503 39 H 9.437534 7.383249 9.494028 5.012692 8.081804 40 H 7.130662 6.480334 7.591251 2.756599 5.632985 41 H 3.363420 5.278902 4.253267 3.182830 4.521331 42 H 3.383811 7.967539 4.847945 6.933366 6.052488 43 H 2.132504 7.986093 4.103010 6.554082 4.562786 44 H 2.800209 5.158835 2.677559 3.644837 2.561067 45 H 4.099032 4.602619 3.783847 2.559401 3.028850 46 H 4.242162 7.415415 6.259526 2.653514 3.060121 47 H 4.428737 8.596353 6.840297 3.881578 2.514093 48 H 3.069374 7.887893 5.750522 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317018 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814964 10.099482 7.351499 5.456588 42 H 11.091051 12.233269 13.909956 11.582870 9.502743 43 H 9.723364 11.145017 13.113412 11.541149 9.239226 44 H 6.056178 7.087194 9.032642 8.286744 6.107792 45 H 4.864741 5.513136 7.318812 6.656038 4.598798 46 H 5.798908 6.885430 8.468953 6.399616 4.061913 47 H 5.351679 6.963044 8.869687 7.555563 5.164555 48 H 6.691896 8.110851 9.929638 8.105689 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514112 0.000000 45 H 4.571363 7.187004 6.069620 1.770110 0.000000 46 H 3.490855 6.387166 6.050622 4.763283 4.411684 47 H 4.893547 6.870051 5.983100 4.908913 4.829181 48 H 3.557995 5.131487 4.544765 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492264884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000010 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3317 1967. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000047 0.000000680 0.000000258 2 9 0.000000343 0.000001144 0.000000666 3 9 -0.000000415 0.000000404 -0.000000054 4 8 -0.000000157 0.000000023 -0.000000156 5 7 0.000000720 -0.000000256 0.000000366 6 7 0.000000761 -0.000000627 0.000000215 7 7 0.000000992 -0.000000562 0.000000481 8 7 -0.000000114 0.000000115 -0.000000122 9 7 -0.000000405 -0.000002156 -0.000001079 10 6 0.000000992 -0.000000721 0.000000249 11 6 0.000000920 -0.000000010 0.000000508 12 6 0.000000511 0.000000328 0.000000387 13 6 0.000000031 0.000000159 0.000000217 14 6 -0.000000151 0.000000762 0.000000128 15 6 -0.000000686 0.000000796 -0.000000072 16 6 -0.000000220 0.000000426 0.000000123 17 6 -0.000000055 0.000000269 0.000000067 18 6 -0.000000214 -0.000000092 -0.000000113 19 6 -0.000000584 -0.000001697 -0.000001118 20 6 -0.000000237 -0.000000501 -0.000000375 21 6 -0.000000092 -0.000000698 -0.000000269 22 6 -0.000000167 -0.000001093 -0.000000535 23 6 -0.000000250 -0.000001391 -0.000000734 24 6 -0.000000487 -0.000001184 -0.000000725 25 6 -0.000000409 -0.000000761 -0.000000578 26 6 0.000000068 0.000000560 0.000000185 27 6 -0.000000210 0.000000378 0.000000072 28 6 -0.000000151 0.000000581 0.000000024 29 6 -0.000000036 0.000000937 0.000000389 30 6 0.000000117 0.000001151 0.000000574 31 6 0.000000149 0.000000953 0.000000420 32 1 0.000001005 -0.000001179 0.000000176 33 1 0.000000952 0.000000192 0.000000693 34 1 -0.000000173 -0.000000155 -0.000000144 35 1 0.000000005 0.000000939 0.000000383 36 1 -0.000000051 0.000000259 0.000000072 37 1 0.000000078 -0.000000509 -0.000000159 38 1 -0.000000053 -0.000001236 -0.000000525 39 1 -0.000000654 -0.000001354 -0.000000959 40 1 -0.000000530 -0.000000628 -0.000000587 41 1 -0.000000302 0.000000069 -0.000000140 42 1 -0.000000059 0.000001106 0.000000391 43 1 0.000000277 0.000001441 0.000000750 44 1 0.000000651 0.000000453 0.000000622 45 1 0.000000508 0.000000025 0.000000347 46 1 -0.000000756 0.000000560 -0.000000252 47 1 -0.000000756 0.000001072 -0.000000062 48 1 -0.000000656 0.000001029 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 RMS 0.000000624 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 0.000000027 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 19 94 DE= 1.86D-11 DEPred=-6.16D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00264 0.00296 0.00471 0.00649 Eigenvalues --- 0.00855 0.01032 0.01334 0.01544 0.01656 Eigenvalues --- 0.01854 0.01979 0.02077 0.02126 0.02141 Eigenvalues --- 0.02178 0.02190 0.02217 0.02231 0.02237 Eigenvalues --- 0.02238 0.02244 0.02264 0.02270 0.02284 Eigenvalues --- 0.02297 0.02304 0.02325 0.02358 0.02492 Eigenvalues --- 0.02522 0.02913 0.02921 0.03499 0.04398 Eigenvalues --- 0.04858 0.04962 0.05160 0.05456 0.05541 Eigenvalues --- 0.05614 0.05971 0.06753 0.07142 0.07285 Eigenvalues --- 0.07529 0.08512 0.08551 0.09579 0.12814 Eigenvalues --- 0.15034 0.15426 0.15815 0.15984 0.15990 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16026 0.16093 0.16260 0.17332 0.17571 Eigenvalues --- 0.18933 0.19550 0.21366 0.21963 0.22031 Eigenvalues --- 0.22727 0.23092 0.23265 0.23450 0.23717 Eigenvalues --- 0.24131 0.24618 0.24921 0.25004 0.25052 Eigenvalues --- 0.25313 0.25760 0.25826 0.26531 0.27590 Eigenvalues --- 0.28566 0.29479 0.29739 0.30615 0.31551 Eigenvalues --- 0.33156 0.33378 0.34151 0.34553 0.34657 Eigenvalues --- 0.34708 0.34891 0.35018 0.35211 0.35494 Eigenvalues --- 0.35534 0.35570 0.35603 0.35624 0.35755 Eigenvalues --- 0.35895 0.36005 0.36105 0.36339 0.37696 Eigenvalues --- 0.38982 0.40576 0.41135 0.42676 0.42822 Eigenvalues --- 0.43524 0.45111 0.45837 0.46121 0.46964 Eigenvalues --- 0.47139 0.47441 0.47502 0.48049 0.48275 Eigenvalues --- 0.48595 0.49040 0.50183 0.51693 0.52404 Eigenvalues --- 0.52859 0.53764 0.54453 0.56065 0.60090 Eigenvalues --- 0.66553 0.67613 1.30942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.32544261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000007 0.000004 NO Predicted change in Energy=-2.228784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978131 7.926428 6.673793 2 9 0 -1.988848 10.819402 2.821672 3 9 0 2.368148 9.375475 -0.054393 4 8 0 1.084417 8.418271 4.470435 5 7 0 1.125784 11.197756 5.089105 6 7 0 2.143747 10.918687 5.934765 7 7 0 2.701435 12.623946 4.566409 8 7 0 -0.492434 7.381503 6.490009 9 7 0 3.769466 4.254666 11.989877 10 6 0 3.060366 11.797185 5.582692 11 6 0 1.479449 12.213722 4.284223 12 6 0 -0.101774 10.427964 5.116086 13 6 0 -0.055048 9.191346 4.179925 14 6 0 -1.351270 8.339414 4.374021 15 6 0 -1.369237 7.118142 3.444041 16 6 0 -1.478482 7.879643 5.803462 17 6 0 -2.193905 7.228564 8.034223 18 6 0 -0.874598 7.012627 7.765503 19 6 0 2.985453 4.722416 11.278445 20 6 0 0.120965 6.429658 8.682226 21 6 0 -0.114483 6.371208 10.060155 22 6 0 0.818230 5.809901 10.914099 23 6 0 2.013890 5.301711 10.397129 24 6 0 2.264380 5.361686 9.023633 25 6 0 1.322406 5.922169 8.177886 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179238 9.294619 1.966534 28 6 0 1.283831 9.733943 0.658679 29 6 0 0.321192 10.524501 0.058038 30 6 0 -0.790605 10.885541 0.808426 31 6 0 -0.892529 10.445721 2.114777 32 1 0 4.019161 11.848621 6.079452 33 1 0 0.823864 12.619188 3.527247 34 1 0 0.912125 7.972865 5.323128 35 1 0 -2.207681 8.975055 4.140855 36 1 0 -2.744176 7.002743 8.934826 37 1 0 -1.027562 6.781960 10.475302 38 1 0 0.628898 5.770704 11.980348 39 1 0 3.191617 4.967465 8.624421 40 1 0 1.511124 5.963281 7.112428 41 1 0 1.954121 8.677041 2.399298 42 1 0 0.441630 10.846929 -0.968926 43 1 0 -1.578958 11.502569 0.394469 44 1 0 -0.929811 11.080975 4.841722 45 1 0 -0.239749 10.104714 6.147103 46 1 0 -0.487257 6.499175 3.616928 47 1 0 -2.260351 6.514498 3.627478 48 1 0 -1.377483 7.428145 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647687 4.234243 4.799820 0.000000 5 N 5.482238 3.871090 5.596405 2.847807 0.000000 6 N 5.977743 5.174897 6.188851 3.085211 1.352505 7 N 7.665847 5.319704 5.658220 4.506847 2.188586 8 N 2.551354 5.245484 7.415392 2.764060 4.375494 9 N 9.341984 12.661356 13.162478 9.004838 10.139834 10 C 7.255116 5.837282 6.174186 4.069220 2.084599 11 C 6.630305 4.014009 5.260135 3.820494 1.343540 12 C 4.117955 2.996433 5.825985 2.421318 1.449209 13 C 4.045220 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875231 2.438870 3.849320 15 C 3.697724 3.804023 5.594876 2.960446 5.057136 16 C 1.734535 4.218262 7.165790 2.938628 4.278129 17 C 1.718370 6.332998 9.531383 4.986320 5.953868 18 C 2.540022 6.338340 8.789153 4.083019 5.355365 19 C 8.187359 11.551360 12.266427 7.976357 9.148570 20 C 3.984786 7.620188 9.489793 4.756259 6.054333 21 C 4.699643 8.700306 10.839426 6.072298 7.038834 22 C 6.072252 9.922811 11.637155 6.956669 7.940663 23 C 6.758155 10.190898 11.222984 6.760367 7.982933 24 C 6.291548 9.291983 9.926319 5.609513 7.129981 25 C 4.977346 7.977238 8.988287 4.475752 6.116458 26 C 5.273671 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654524 3.657217 28 C 7.590324 4.070281 1.346371 4.037357 4.668662 29 C 7.836052 3.613990 2.350091 4.948531 5.139287 30 C 6.924171 2.343784 3.605895 4.797233 4.700450 31 C 5.610810 1.356928 4.059894 3.683476 3.672297 32 H 8.043564 6.911483 6.816622 4.792594 3.126666 33 H 6.810133 3.412978 5.072931 4.313374 2.133313 34 H 4.118318 4.772390 5.745002 0.977321 3.240423 35 H 2.847628 2.278102 6.220824 3.355078 4.117228 36 H 2.453610 7.246244 10.609984 6.049184 6.882172 37 H 4.423347 8.706496 11.363610 6.572396 7.290218 38 H 6.768851 10.780692 12.682837 7.975958 8.785729 39 H 7.115210 9.734182 9.768852 5.796891 7.455378 40 H 4.919325 7.364938 7.983788 3.631690 5.625127 41 H 6.569766 4.507229 2.584536 2.261185 3.778255 42 H 8.867651 4.502956 2.590950 5.991511 6.106626 43 H 7.360460 2.554612 4.506179 5.763676 5.426614 44 H 4.183690 2.295776 6.144689 3.359310 2.073718 45 H 3.538512 3.824738 6.766939 2.721897 2.044207 46 H 4.193558 4.642368 5.468549 2.623273 5.181301 47 H 3.433480 4.388079 6.569959 3.939848 5.961138 48 H 4.592866 3.471895 4.882123 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433059 0.000000 9 N 9.149674 11.238035 7.628202 0.000000 10 C 1.317537 1.358380 5.739675 9.921918 0.000000 11 C 2.200613 1.319532 5.666053 11.312288 2.087780 12 C 2.439962 3.603120 3.364699 10.017241 3.477301 13 C 3.301193 4.419312 2.967039 9.999654 4.296972 14 C 4.615595 5.900733 2.476408 10.045316 5.734074 15 C 5.743598 6.938586 3.180576 10.374829 6.788863 16 C 4.730072 6.442859 1.300684 8.885558 5.999752 17 C 6.069593 8.068472 2.302822 7.749391 7.381712 18 C 5.264913 7.383029 1.381667 6.857042 6.568150 19 C 8.225397 10.371416 6.488110 1.157412 9.082927 20 C 5.638402 7.871975 2.467404 5.383559 6.859850 21 C 6.542020 8.786773 3.729543 4.825830 7.718068 22 C 7.256063 9.501097 4.874459 3.505118 8.324580 23 C 7.174955 9.385369 5.086530 2.591370 8.152614 24 C 6.358925 8.532191 4.254285 3.505622 7.340935 25 C 5.538175 7.736815 2.876149 4.827002 6.653672 26 C 4.022532 4.375435 4.426657 11.337053 4.657477 27 C 4.394853 4.490084 5.188095 11.514245 4.783104 28 C 5.475414 5.062813 6.534026 12.829534 5.626629 29 C 6.165469 5.513496 7.204906 13.912951 6.296396 30 C 5.906850 5.416534 6.681884 13.776343 6.201185 31 C 4.902548 4.865362 5.356506 12.553126 5.429389 32 H 2.098305 2.151006 6.362247 9.626195 1.081065 33 H 3.229542 2.145963 6.159865 12.257974 3.146822 34 H 3.250979 5.040517 1.919403 8.150763 4.394057 35 H 5.092225 6.131471 3.316625 10.936888 6.147816 36 H 6.944550 8.963017 3.345285 7.701481 8.241128 37 H 6.912755 9.107647 4.065510 5.629621 8.111798 38 H 8.083661 10.306738 5.830600 3.487353 9.119239 39 H 6.614328 8.679254 4.894439 3.488307 7.477595 40 H 5.132558 7.229351 2.532391 5.639946 6.226932 41 H 4.190521 4.564309 4.939429 10.715974 4.592721 42 H 7.110788 6.237343 8.277521 14.915194 7.119302 43 H 6.700324 6.081475 7.437696 14.683025 6.966189 44 H 3.266166 3.955061 4.073602 10.944305 4.121105 45 H 2.527587 4.182785 2.756322 9.188845 3.751504 46 H 5.641511 6.970086 3.005516 9.657318 6.672239 47 H 6.642028 7.926302 3.474379 10.554395 7.748527 48 H 6.090404 6.952465 4.187076 11.338866 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481671 17 C 7.239325 4.809230 4.825229 3.916771 4.664981 18 C 6.686720 4.391035 4.274908 3.672836 4.350958 19 C 10.358902 8.947565 8.922162 8.919692 9.277969 20 C 7.392111 5.362221 5.284753 4.937132 5.489380 21 C 8.368810 6.395409 6.521796 6.142931 6.775344 22 C 9.241287 7.469261 7.585900 7.340149 7.892926 23 C 9.242789 7.657932 7.619934 7.538552 7.942947 24 C 8.368305 6.821641 6.596025 6.599900 6.886229 25 C 7.400602 5.630728 5.344959 5.240325 5.575355 26 C 3.313268 2.515617 1.525463 2.537334 2.997961 27 C 3.739381 3.584012 2.536381 3.621034 3.662623 28 C 4.396833 4.719115 3.806072 4.763637 4.651820 29 C 4.696346 5.076620 4.348426 5.118539 5.091743 30 C 4.358712 4.386320 3.844262 4.417078 4.634067 31 C 3.668596 3.103782 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221924 6.638114 7.639218 33 H 1.080373 2.860538 3.598413 4.874905 5.922679 34 H 4.402959 2.664276 1.930553 2.481556 3.076709 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162194 5.770372 5.884766 4.952556 5.661492 37 H 8.609216 6.547642 6.810484 6.305242 7.047581 38 H 10.073047 8.327187 8.544892 8.268951 8.869988 39 H 8.618415 7.278179 6.937979 7.076282 7.229325 40 H 6.860594 5.149778 4.633883 4.619327 4.804919 41 H 4.035637 3.830584 2.733478 3.865117 3.816590 42 H 5.526370 6.123577 5.431235 6.168404 6.054533 43 H 4.998978 5.062659 4.689747 5.088637 5.344817 44 H 2.720010 1.089653 2.184922 2.812921 4.225004 45 H 3.297556 1.089277 2.176728 2.737806 4.183528 46 H 6.080236 4.222731 2.784161 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716496 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869690 6.254439 5.761814 10.288135 6.767202 27 C 4.877259 7.243171 6.561537 10.529917 7.377565 28 C 6.126794 8.530547 7.910204 11.865511 8.754877 29 C 6.576017 8.989351 8.553840 12.909686 9.549054 30 C 5.870178 8.219178 7.962879 12.722579 9.092996 31 C 4.531500 6.861743 6.611894 11.479014 7.764490 32 H 6.786238 7.985502 7.083677 8.881491 7.164881 33 H 5.739795 7.647130 7.230568 11.274420 8.085676 34 H 2.440167 4.189444 3.174843 7.094357 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581598 2.158321 38 H 6.858760 5.066111 4.644115 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673274 3.401507 40 H 3.784650 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774557 6.919998 42 H 7.639167 10.054616 9.629360 13.927627 10.618844 43 H 6.510983 8.775598 8.659552 13.611218 9.864638 44 H 3.387405 5.160529 5.010288 9.858598 6.122773 45 H 2.569726 3.956284 3.547288 8.105660 4.479174 46 H 2.769324 4.791362 4.198135 8.597408 5.102158 47 H 2.685116 4.464718 4.392231 9.448138 5.588232 48 H 3.436938 5.698734 5.407191 10.257774 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070645 9.025597 7.924997 6.718395 27 C 8.702112 9.608981 9.365623 8.151573 7.069287 28 C 10.082214 10.990384 10.724509 9.489498 8.430278 29 C 10.838911 11.846035 11.706390 10.526753 9.387002 30 C 10.316533 11.422570 11.444981 10.360287 9.132843 31 C 8.963038 10.091857 10.173764 9.140338 7.882242 32 H 7.933162 8.371732 8.094781 7.336742 6.840960 33 H 9.088270 10.046492 10.107271 9.217195 8.168663 34 H 5.104768 5.995513 5.839044 4.726583 3.538831 35 H 6.797030 8.065431 8.393813 7.543029 6.170839 36 H 2.929247 4.246309 5.260327 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263457 9.056079 8.681114 7.414152 6.432765 42 H 11.915619 12.912001 12.743966 11.543896 10.425603 43 H 11.040881 12.199000 12.304975 11.266950 10.007016 44 H 7.076631 8.228829 8.539778 7.771840 6.543374 45 H 5.409874 6.502998 6.797827 6.086165 4.904905 46 H 6.455271 7.445005 7.325352 6.172345 4.940664 47 H 6.782671 7.941597 8.097417 7.135871 5.821788 48 H 7.837339 8.942433 8.944959 7.838048 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612858 6.429516 7.189275 7.200353 33 H 3.166056 3.689834 4.094495 4.083601 3.606110 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308995 8.318832 9.600985 10.029786 9.215798 37 H 8.331433 9.142349 10.508227 11.151015 10.504476 38 H 10.045929 10.630021 12.013177 12.838798 12.368848 39 H 8.148932 8.191544 9.476920 10.606738 10.581659 40 H 5.904828 6.139070 7.477996 8.484402 8.322682 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988216 4.920626 4.975772 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649043 4.727760 5.433464 5.217271 47 H 4.007836 4.724254 5.633810 5.956961 5.404926 48 H 2.671945 3.194769 3.927323 4.236441 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434558 5.024657 4.982098 0.000000 35 H 2.827980 7.126647 4.779800 3.483583 0.000000 36 H 7.861028 8.796500 8.574221 5.230109 5.211526 37 H 9.129061 8.394281 9.261559 5.632542 6.806436 38 H 11.022705 9.124447 10.880932 7.017714 8.931501 39 H 9.437531 7.383225 9.494014 5.012689 8.081805 40 H 7.130661 6.480317 7.591241 2.756595 5.632987 41 H 3.363420 5.278906 4.253266 3.182829 4.521330 42 H 3.383811 7.967543 4.847945 6.933366 6.052489 43 H 2.132504 7.986095 4.103010 6.554082 4.562787 44 H 2.800208 5.158835 2.677559 3.644836 2.561068 45 H 4.099032 4.602619 3.783847 2.559400 3.028848 46 H 4.242161 7.415416 6.259524 2.653517 3.060121 47 H 4.428737 8.596354 6.840297 3.881581 2.514094 48 H 3.069373 7.887895 5.750521 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814964 10.099482 7.351497 5.456586 42 H 11.091052 12.233268 13.909955 11.582868 9.502742 43 H 9.723367 11.145016 13.113410 11.541147 9.239225 44 H 6.056186 7.087193 9.032637 8.286735 6.107786 45 H 4.864748 5.513134 7.318807 6.656028 4.598790 46 H 5.798906 6.885433 8.468960 6.399628 4.061924 47 H 5.351674 6.963045 8.869692 7.555574 5.164566 48 H 6.691893 8.110852 9.929642 8.105699 5.719924 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514111 0.000000 45 H 4.571363 7.187004 6.069620 1.770110 0.000000 46 H 3.490852 6.387163 6.050620 4.763283 4.411685 47 H 4.893545 6.870050 5.983100 4.908914 4.829181 48 H 3.557995 5.131486 4.544764 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492664066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000051 0.000000791 0.000000305 2 9 0.000000365 0.000001091 0.000000631 3 9 -0.000000373 0.000000421 -0.000000070 4 8 -0.000000127 0.000000004 -0.000000116 5 7 0.000000701 -0.000000119 0.000000336 6 7 0.000000815 -0.000000600 0.000000300 7 7 0.000000992 -0.000000498 0.000000451 8 7 -0.000000233 -0.000000085 -0.000000252 9 7 -0.000000391 -0.000002223 -0.000001075 10 6 0.000000921 -0.000000818 0.000000266 11 6 0.000000943 -0.000000105 0.000000480 12 6 0.000000495 0.000000163 0.000000387 13 6 0.000000007 0.000000294 0.000000156 14 6 -0.000000194 0.000000627 0.000000167 15 6 -0.000000624 0.000000847 -0.000000054 16 6 -0.000000156 0.000000529 0.000000074 17 6 -0.000000111 0.000000318 0.000000071 18 6 -0.000000196 -0.000000047 -0.000000055 19 6 -0.000000708 -0.000001573 -0.000001227 20 6 -0.000000237 -0.000000504 -0.000000330 21 6 -0.000000073 -0.000000656 -0.000000266 22 6 -0.000000008 -0.000001160 -0.000000603 23 6 -0.000000252 -0.000001424 -0.000000671 24 6 -0.000000525 -0.000001215 -0.000000604 25 6 -0.000000366 -0.000000811 -0.000000576 26 6 0.000000064 0.000000561 0.000000213 27 6 -0.000000157 0.000000404 0.000000031 28 6 -0.000000202 0.000000571 0.000000134 29 6 -0.000000030 0.000000952 0.000000345 30 6 0.000000134 0.000001122 0.000000503 31 6 0.000000101 0.000000959 0.000000549 32 1 0.000001000 -0.000001149 0.000000172 33 1 0.000000955 0.000000185 0.000000680 34 1 -0.000000180 -0.000000153 -0.000000132 35 1 -0.000000006 0.000000943 0.000000371 36 1 -0.000000031 0.000000274 0.000000094 37 1 0.000000071 -0.000000471 -0.000000155 38 1 -0.000000059 -0.000001212 -0.000000539 39 1 -0.000000689 -0.000001375 -0.000000972 40 1 -0.000000545 -0.000000624 -0.000000616 41 1 -0.000000299 0.000000104 -0.000000149 42 1 -0.000000071 0.000001104 0.000000392 43 1 0.000000254 0.000001424 0.000000733 44 1 0.000000650 0.000000459 0.000000589 45 1 0.000000528 0.000000046 0.000000362 46 1 -0.000000780 0.000000559 -0.000000263 47 1 -0.000000769 0.000001058 -0.000000065 48 1 -0.000000653 0.000001014 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000070 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 19 95 DE= -1.41D-11 DEPred=-2.23D-12 R= 6.33D+00 Trust test= 6.33D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00264 0.00347 0.00465 0.00587 Eigenvalues --- 0.00862 0.01025 0.01313 0.01493 0.01664 Eigenvalues --- 0.01852 0.01991 0.02110 0.02126 0.02142 Eigenvalues --- 0.02178 0.02190 0.02216 0.02232 0.02238 Eigenvalues --- 0.02242 0.02245 0.02265 0.02274 0.02290 Eigenvalues --- 0.02294 0.02299 0.02318 0.02355 0.02481 Eigenvalues --- 0.02525 0.02905 0.03252 0.03507 0.04356 Eigenvalues --- 0.04850 0.05020 0.05165 0.05468 0.05539 Eigenvalues --- 0.05614 0.05993 0.06758 0.07124 0.07200 Eigenvalues --- 0.07523 0.08543 0.08682 0.09566 0.12756 Eigenvalues --- 0.15045 0.15479 0.15834 0.15980 0.15992 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16019 Eigenvalues --- 0.16029 0.16097 0.16291 0.17443 0.17629 Eigenvalues --- 0.19012 0.19592 0.21158 0.21985 0.22059 Eigenvalues --- 0.22549 0.23083 0.23335 0.23468 0.23709 Eigenvalues --- 0.24119 0.24599 0.24883 0.25001 0.25068 Eigenvalues --- 0.25334 0.25432 0.25818 0.26909 0.27361 Eigenvalues --- 0.28548 0.29498 0.29783 0.30510 0.31672 Eigenvalues --- 0.33142 0.33537 0.34225 0.34555 0.34668 Eigenvalues --- 0.34713 0.34988 0.35048 0.35294 0.35497 Eigenvalues --- 0.35538 0.35568 0.35607 0.35621 0.35760 Eigenvalues --- 0.35932 0.36021 0.36101 0.36405 0.37577 Eigenvalues --- 0.39298 0.40705 0.41217 0.42558 0.42856 Eigenvalues --- 0.43522 0.45058 0.45924 0.46146 0.46926 Eigenvalues --- 0.47161 0.47470 0.47482 0.48000 0.48302 Eigenvalues --- 0.48589 0.49203 0.50498 0.51773 0.52407 Eigenvalues --- 0.52854 0.53838 0.54580 0.56023 0.60080 Eigenvalues --- 0.66643 0.67587 1.31135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.20614263D-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= 2.53662026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93230 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91410 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D3 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00002 0.00002 1.27171 D6 -0.83568 0.00000 0.00000 0.00002 0.00002 -0.83566 D7 -2.93454 -0.00000 0.00000 0.00002 0.00002 -2.93452 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 0.00001 0.00001 0.03450 D14 -1.55881 -0.00000 0.00000 -0.00000 -0.00000 -1.55881 D15 2.58204 -0.00000 0.00000 -0.00000 -0.00000 2.58203 D16 0.54245 -0.00000 0.00000 -0.00000 -0.00000 0.54245 D17 1.55322 -0.00000 0.00000 -0.00001 -0.00001 1.55322 D18 -0.58911 -0.00000 0.00000 -0.00001 -0.00001 -0.58912 D19 -2.62870 0.00000 0.00000 -0.00001 -0.00001 -2.62871 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12025 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.92748 0.00000 0.00000 0.00001 0.00001 0.92748 D31 3.04252 0.00000 0.00000 0.00000 0.00000 3.04252 D32 -1.12207 0.00000 0.00000 0.00000 0.00000 -1.12207 D33 3.05316 -0.00000 0.00000 0.00000 0.00000 3.05317 D34 -1.11498 0.00000 0.00000 0.00000 0.00000 -1.11498 D35 1.00361 0.00000 0.00000 0.00000 0.00000 1.00361 D36 -1.13975 -0.00000 0.00000 0.00001 0.00001 -1.13974 D37 0.97529 0.00000 0.00000 0.00000 0.00000 0.97530 D38 3.09389 -0.00000 0.00000 0.00000 0.00000 3.09389 D39 -1.05532 -0.00000 0.00000 0.00000 0.00000 -1.05531 D40 1.07456 -0.00000 0.00000 0.00001 0.00001 1.07457 D41 3.14001 -0.00000 0.00000 0.00001 0.00001 3.14001 D42 3.11847 -0.00000 0.00000 0.00001 0.00001 3.11847 D43 -1.03484 -0.00000 0.00000 0.00001 0.00001 -1.03483 D44 1.03061 -0.00000 0.00000 0.00001 0.00001 1.03061 D45 1.00825 -0.00000 0.00000 0.00001 0.00001 1.00825 D46 3.13813 0.00000 0.00000 0.00001 0.00001 3.13813 D47 -1.07961 -0.00000 0.00000 0.00001 0.00001 -1.07961 D48 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00996 D49 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D50 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06770 D51 -1.05847 -0.00000 0.00000 -0.00000 -0.00000 -1.05847 D52 -2.10662 -0.00000 0.00000 -0.00000 -0.00000 -2.10662 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00373 0.00000 0.00000 0.00001 0.00001 1.00373 D55 3.09775 0.00000 0.00000 0.00001 0.00001 3.09776 D56 -1.09494 0.00000 0.00000 0.00001 0.00001 -1.09493 D57 -1.14028 0.00000 0.00000 0.00001 0.00001 -1.14027 D58 0.95375 0.00000 0.00000 0.00001 0.00001 0.95376 D59 3.04425 0.00000 0.00000 0.00001 0.00001 3.04426 D60 3.08035 -0.00000 0.00000 0.00001 0.00001 3.08036 D61 -1.10880 -0.00000 0.00000 0.00001 0.00001 -1.10880 D62 0.98169 -0.00000 0.00000 0.00001 0.00001 0.98170 D63 2.38683 -0.00000 0.00000 -0.00006 -0.00006 2.38677 D64 -0.78614 -0.00000 0.00000 -0.00005 -0.00005 -0.78618 D65 -1.74344 -0.00000 0.00000 -0.00007 -0.00007 -1.74351 D66 1.36678 -0.00000 0.00000 -0.00005 -0.00005 1.36673 D67 0.32610 -0.00000 0.00000 -0.00006 -0.00006 0.32604 D68 -2.84686 -0.00000 0.00000 -0.00005 -0.00005 -2.84691 D69 -0.01250 0.00000 0.00000 0.00000 0.00000 -0.01249 D70 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D71 3.10690 -0.00000 0.00000 0.00000 0.00000 3.10690 D72 -0.02172 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D74 -0.29935 -0.00000 0.00000 -0.00002 -0.00002 -0.29937 D75 -0.31131 -0.00000 0.00000 -0.00002 -0.00002 -0.31132 D76 2.82862 -0.00000 0.00000 -0.00002 -0.00002 2.82860 D77 3.12969 -0.00000 0.00000 -0.00000 -0.00000 3.12969 D78 -0.02945 -0.00000 0.00000 -0.00000 -0.00000 -0.02946 D79 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D80 3.11379 -0.00000 0.00000 -0.00000 -0.00000 3.11379 D81 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D82 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D83 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D84 3.14071 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0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.581204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978103 7.926507 6.673819 2 9 0 -1.988860 10.819367 2.821655 3 9 0 2.368179 9.375502 -0.054376 4 8 0 1.084431 8.418292 4.470450 5 7 0 1.125751 11.197787 5.089100 6 7 0 2.143713 10.918741 5.934771 7 7 0 2.701386 12.623994 4.566401 8 7 0 -0.492430 7.381486 6.490005 9 7 0 3.769439 4.254568 11.989851 10 6 0 3.060321 11.797248 5.582695 11 6 0 1.479408 12.213749 4.284210 12 6 0 -0.101794 10.427972 5.116080 13 6 0 -0.055043 9.191351 4.179926 14 6 0 -1.351256 8.339402 4.374020 15 6 0 -1.369195 7.118121 3.444053 16 6 0 -1.478470 7.879648 5.803465 17 6 0 -2.193881 7.228638 8.034249 18 6 0 -0.874587 7.012647 7.765511 19 6 0 2.985433 4.722340 11.278426 20 6 0 0.120969 6.429655 8.682229 21 6 0 -0.114449 6.371255 10.060165 22 6 0 0.818258 5.809926 10.914102 23 6 0 2.013878 5.301659 10.397117 24 6 0 2.264338 5.361583 9.023613 25 6 0 1.322373 5.922091 8.177874 26 6 0 0.070080 9.649265 2.730205 27 6 0 1.179257 9.294634 1.966542 28 6 0 1.283850 9.733954 0.658687 29 6 0 0.321202 10.524492 0.058036 30 6 0 -0.790606 10.885516 0.808415 31 6 0 -0.892531 10.445700 2.114769 32 1 0 4.019112 11.848705 6.079461 33 1 0 0.823823 12.619197 3.527225 34 1 0 0.912132 7.972874 5.323135 35 1 0 -2.207673 8.975029 4.140837 36 1 0 -2.744145 7.002853 8.934866 37 1 0 -1.027496 6.782066 10.475321 38 1 0 0.628950 5.770768 11.980357 39 1 0 3.191545 4.967302 8.624391 40 1 0 1.511066 5.963165 7.112409 41 1 0 1.954148 8.677071 2.399313 42 1 0 0.441640 10.846918 -0.968929 43 1 0 -1.578967 11.502528 0.394450 44 1 0 -0.929840 11.080968 4.841707 45 1 0 -0.239766 10.104728 6.147099 46 1 0 -0.487212 6.499163 3.616958 47 1 0 -2.260306 6.514470 3.627482 48 1 0 -1.377429 7.428113 2.397815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917968 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647673 4.234242 4.799824 0.000000 5 N 5.482173 3.871087 5.596401 2.847811 0.000000 6 N 5.977680 5.174894 6.188849 3.085216 1.352506 7 N 7.665781 5.319702 5.658207 4.506848 2.188585 8 N 2.551354 5.245487 7.415397 2.764066 4.375523 9 N 9.341984 12.661375 13.162481 9.004847 10.139909 10 C 7.255050 5.837280 6.174180 4.069223 2.084599 11 C 6.630239 4.014007 5.260123 3.820495 1.343539 12 C 4.117892 2.996430 5.825983 2.421318 1.449210 13 C 4.045196 2.869666 4.882134 1.407276 2.499332 14 C 2.847137 2.994429 5.875235 2.438871 3.849320 15 C 3.697764 3.804023 5.594885 2.960442 5.057135 16 C 1.734534 4.218251 7.165794 2.938627 4.278123 17 C 1.718370 6.332970 9.531384 4.986309 5.953823 18 C 2.540022 6.338331 8.789156 4.083016 5.355365 19 C 8.187359 11.551377 12.266431 7.976365 9.148639 20 C 3.984787 7.620189 9.489796 4.756261 6.054358 21 C 4.699645 8.700296 10.839413 6.072280 7.038820 22 C 6.072254 9.922808 11.637143 6.956656 7.940671 23 C 6.758154 10.190910 11.222987 6.760374 7.982991 24 C 6.291546 9.292007 9.926340 5.609541 7.130081 25 C 4.977344 7.977259 8.988309 4.475782 6.116548 26 C 5.273652 2.369965 3.620787 2.360647 3.012764 27 C 6.427586 3.618424 2.346101 2.654528 3.657215 28 C 7.590318 4.070281 1.346371 4.037360 4.668658 29 C 7.836040 3.613990 2.350091 4.948535 5.139283 30 C 6.924149 2.343784 3.605894 4.797235 4.700447 31 C 5.610783 1.356928 4.059894 3.683476 3.672294 32 H 8.043501 6.911481 6.816617 4.792598 3.126667 33 H 6.810069 3.412976 5.072915 4.313374 2.133312 34 H 4.118304 4.772388 5.745004 0.977321 3.240443 35 H 2.847623 2.278093 6.220821 3.355078 4.117229 36 H 2.453611 7.246212 10.609986 6.049171 6.882113 37 H 4.423351 8.706471 11.363585 6.572363 7.290161 38 H 6.768854 10.780682 12.682816 7.975935 8.785714 39 H 7.115207 9.734218 9.768887 5.796937 7.455517 40 H 4.919320 7.364968 7.983828 3.631751 5.625257 41 H 6.569767 4.507230 2.584535 2.261190 3.778254 42 H 8.867640 4.502956 2.590950 5.991515 6.106622 43 H 7.360433 2.554612 4.506179 5.763677 5.426611 44 H 4.183615 2.295772 6.144687 3.359310 2.073718 45 H 3.538441 3.824738 6.766938 2.721895 2.044206 46 H 4.193595 4.642372 5.468572 2.623275 5.181305 47 H 3.433547 4.388072 6.569966 3.939848 5.961138 48 H 4.592903 3.471900 4.882125 3.367050 5.264918 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446314 6.433087 0.000000 9 N 9.149764 11.238134 7.628201 0.000000 10 C 1.317537 1.358381 5.739705 9.922022 0.000000 11 C 2.200613 1.319532 5.666078 11.312370 2.087780 12 C 2.439962 3.603121 3.364721 10.017290 3.477301 13 C 3.301194 4.419310 2.967050 9.999671 4.296971 14 C 4.615597 5.900732 2.476404 10.045311 5.734074 15 C 5.743598 6.938583 3.180551 10.374785 6.788862 16 C 4.730068 6.442852 1.300684 8.885558 5.999747 17 C 6.069547 8.068425 2.302822 7.749392 7.381664 18 C 5.264914 7.383028 1.381666 6.857042 6.568150 19 C 8.225480 10.371505 6.488109 1.157412 9.083022 20 C 5.638432 7.872003 2.467404 5.383559 6.859880 21 C 6.542003 8.786758 3.729541 4.825831 7.718050 22 C 7.256071 9.501106 4.874457 3.505117 8.324588 23 C 7.175026 9.385441 5.086529 2.591370 8.152692 24 C 6.359049 8.532313 4.254286 3.505621 7.341069 25 C 5.538287 7.736919 2.876150 4.827001 6.653787 26 C 4.022532 4.375431 4.426663 11.337066 4.657475 27 C 4.394853 4.490076 5.188101 11.514253 4.783100 28 C 5.475413 5.062802 6.534030 12.829541 5.626624 29 C 6.165468 5.513487 7.204909 13.912962 6.296392 30 C 5.906848 5.416527 6.681886 13.776357 6.201181 31 C 4.902547 4.865358 5.356509 12.553141 5.429387 32 H 2.098306 2.151006 6.362280 9.626316 1.081066 33 H 3.229542 2.145962 6.159887 12.258048 3.146822 34 H 3.251003 5.040535 1.919406 8.150773 4.394078 35 H 5.092227 6.131469 3.316629 10.936894 6.147816 36 H 6.944487 8.962953 3.345284 7.701480 8.241062 37 H 6.912688 9.107581 4.065507 5.629621 8.111726 38 H 8.083640 10.306718 5.830597 3.487353 9.119216 39 H 6.614501 8.679428 4.894441 3.488306 7.477786 40 H 5.132719 7.229500 2.532393 5.639946 6.227098 41 H 4.190522 4.564300 4.939438 10.715980 4.592717 42 H 7.110786 6.237333 8.277524 14.915204 7.119298 43 H 6.700322 6.081470 7.437698 14.683041 6.966186 44 H 3.266166 3.955064 4.073620 10.944356 4.121106 45 H 2.527583 4.182785 2.756351 9.188898 3.751501 46 H 5.641515 6.970090 3.005481 9.657258 6.672243 47 H 6.642030 7.926300 3.474355 10.554346 7.748528 48 H 6.090400 6.952458 4.187053 11.338818 6.994743 11 12 13 14 15 11 C 0.000000 12 C 2.526105 0.000000 13 C 3.391209 1.551709 0.000000 14 C 4.799091 2.544392 1.563220 0.000000 15 C 5.897951 3.918813 2.562575 1.535152 0.000000 16 C 5.462747 2.976859 2.526379 1.506941 2.481672 17 C 7.239280 4.809187 4.825213 3.916771 4.665000 18 C 6.686719 4.391030 4.274906 3.672834 4.350950 19 C 10.358976 8.947610 8.922178 8.919688 9.277928 20 C 7.392135 5.362237 5.284759 4.937129 5.489359 21 C 8.368797 6.395396 6.521785 6.142926 6.775333 22 C 9.241295 7.469264 7.585896 7.340143 7.892905 23 C 9.242850 7.657970 7.619948 7.538548 7.942910 24 C 8.368407 6.821708 6.596056 6.599897 6.886181 25 C 7.400691 5.630790 5.344990 5.240323 5.575311 26 C 3.313263 2.515616 1.525462 2.537334 2.997963 27 C 3.739372 3.584011 2.536382 3.621037 3.662629 28 C 4.396822 4.719113 3.806072 4.763639 4.651827 29 C 4.696336 5.076618 4.348425 5.118540 5.091750 30 C 4.358705 4.386318 3.844260 4.417076 4.634072 31 C 3.668591 3.103780 2.557275 3.122681 3.614829 32 H 3.131498 4.464129 5.221925 6.638116 7.639218 33 H 1.080373 2.860541 3.598410 4.874902 5.922676 34 H 4.402974 2.664287 1.930555 2.481549 3.076688 35 H 4.909626 2.738041 2.163825 1.091717 2.153291 36 H 8.162134 5.770319 5.884747 4.952557 5.661520 37 H 8.609158 6.547597 6.810457 6.305236 7.047583 38 H 10.073031 8.327174 8.544879 8.268945 8.869974 39 H 8.618559 7.278272 6.938025 7.076280 7.229265 40 H 6.860722 5.149869 4.633934 4.619325 4.804859 41 H 4.035629 3.830584 2.733480 3.865123 3.816597 42 H 5.526360 6.123575 5.431234 6.168404 6.054540 43 H 4.998972 5.062657 4.689745 5.088634 5.344821 44 H 2.720013 1.089653 2.184920 2.812917 4.225001 45 H 3.297557 1.089277 2.176729 2.737808 4.183526 46 H 6.080239 4.222731 2.784166 2.169377 1.091283 47 H 6.848250 4.710689 3.511989 2.171191 1.091842 48 H 5.884072 4.244450 2.834366 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027124 2.500925 3.716497 1.399121 22 C 5.973049 4.402190 3.771721 2.451983 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398344 26 C 3.869688 6.254426 5.761811 10.288147 6.767205 27 C 4.877261 7.243167 6.561538 10.529925 7.377569 28 C 6.126794 8.530542 7.910203 11.865518 8.754879 29 C 6.576015 8.989342 8.553838 12.909696 9.549057 30 C 5.870173 8.219162 7.962874 12.722592 9.092998 31 C 4.531494 6.861724 6.611889 11.479028 7.764492 32 H 6.786236 7.985456 7.083679 8.881600 7.164916 33 H 5.739787 7.647087 7.230566 11.274486 8.085698 34 H 2.440162 4.189433 3.174839 7.094366 3.780340 35 H 2.120360 4.267169 4.332011 9.797902 5.703134 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820198 2.742027 2.723898 4.581599 2.158321 38 H 6.858759 5.066115 4.644115 2.672999 3.401445 39 H 6.184530 5.870666 4.631904 2.673274 3.401507 40 H 3.784649 4.022169 2.686874 4.590109 2.148095 41 H 4.899694 7.145391 6.290320 9.774563 6.920003 42 H 7.639165 10.054608 9.629358 13.927636 10.618846 43 H 6.510976 8.775579 8.659546 13.611232 9.864639 44 H 3.387392 5.160482 5.010281 9.858644 6.122787 45 H 2.569718 3.956235 3.547283 8.105709 4.479193 46 H 2.769322 4.791379 4.198121 8.597351 5.102125 47 H 2.685122 4.464756 4.392230 9.448093 5.588214 48 H 3.436939 5.698752 5.407183 10.257730 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398254 0.000000 24 C 2.784332 2.422004 1.397438 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070638 9.025607 7.925022 6.718420 27 C 8.702100 9.608971 9.365630 8.151597 7.069311 28 C 10.082201 10.990374 10.724514 9.489520 8.430300 29 C 10.838900 11.846027 11.706397 10.526775 9.387023 30 C 10.316521 11.422564 11.444990 10.360309 9.132863 31 C 8.963026 10.091852 10.173774 9.140362 7.882264 32 H 7.933145 8.371743 8.094871 7.336894 6.841088 33 H 9.088258 10.046500 10.107325 9.217285 8.168740 34 H 5.104753 5.995503 5.839052 4.726610 3.538861 35 H 6.797033 8.065435 8.393818 7.543035 6.170844 36 H 2.929252 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155165 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140566 1.082824 41 H 8.263445 9.056069 8.681120 7.414178 6.432792 42 H 11.915607 12.911992 12.743973 11.543918 10.425623 43 H 11.040870 12.198995 12.304985 11.266972 10.007034 44 H 7.076620 8.228834 8.539817 7.771903 6.543430 45 H 5.409862 6.503003 6.797870 6.086238 4.904974 46 H 6.455248 7.444971 7.325300 6.172280 4.940603 47 H 6.782671 7.941585 8.097378 7.135810 5.821732 48 H 7.837325 8.942411 8.944921 7.837998 6.554854 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374707 2.713557 2.389457 1.382167 32 H 5.625824 5.612856 6.429512 7.189272 7.200350 33 H 3.166049 3.689822 4.094480 4.083588 3.606100 34 H 3.200411 3.617336 4.999666 5.880580 5.636089 35 H 2.762723 4.037450 4.989196 5.046317 4.094274 36 H 7.308979 8.318826 9.600979 10.029776 9.215779 37 H 8.331407 9.142323 10.508201 11.150990 10.504452 38 H 10.045914 10.630002 12.013157 12.838782 12.368835 39 H 8.148972 8.191584 9.476957 10.606774 10.581694 40 H 5.904870 6.139114 7.478035 8.484436 8.322715 41 H 2.145778 1.081263 2.143848 3.400156 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920623 4.975770 4.040425 45 H 3.461014 4.488533 5.708025 6.129239 5.423523 46 H 3.319647 3.649062 4.727780 5.433483 5.217285 47 H 4.007836 4.724259 5.633814 5.956962 5.404923 48 H 2.671943 3.194767 3.927324 4.236446 3.850219 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108857 4.161423 0.000000 34 H 4.434557 5.024681 4.982109 0.000000 35 H 2.827973 7.126649 4.779796 3.483580 0.000000 36 H 7.861005 8.796435 8.574165 5.230096 5.211524 37 H 9.129035 8.394205 9.261508 5.632513 6.806438 38 H 11.022691 9.124423 10.880919 7.017696 8.931505 39 H 9.437569 7.383443 9.494141 5.012731 8.081811 40 H 7.130695 6.480498 7.591351 2.756656 5.632990 41 H 3.363421 5.278904 4.253255 3.182833 4.521332 42 H 3.383811 7.967539 4.847931 6.933366 6.052482 43 H 2.132504 7.986093 4.103002 6.554081 4.562778 44 H 2.800206 5.158835 2.677564 3.644844 2.561065 45 H 4.099031 4.602616 3.783850 2.559411 3.028855 46 H 4.242171 7.415422 6.259528 2.653494 3.060122 47 H 4.428733 8.596357 6.840292 3.881565 2.514090 48 H 3.069377 7.887889 5.750515 3.754511 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317031 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282697 4.951729 4.298251 0.000000 40 H 4.744378 4.292327 4.950966 2.470190 0.000000 41 H 8.221339 8.814939 10.099462 7.351539 5.456636 42 H 11.091042 12.233244 13.909938 11.582903 9.502776 43 H 9.723344 11.144992 13.113398 11.541182 9.239254 44 H 6.056126 7.087151 9.032628 8.286822 6.107865 45 H 4.864687 5.513085 7.318795 6.656125 4.598889 46 H 5.798930 6.885426 8.468932 6.399549 4.061845 47 H 5.351723 6.963069 8.869691 7.555495 5.164485 48 H 6.691920 8.110853 9.929625 8.105637 5.719866 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478995 5.974883 4.514109 0.000000 45 H 4.571363 7.187003 6.069619 1.770112 0.000000 46 H 3.490871 6.387183 6.050632 4.763283 4.411682 47 H 4.893553 6.870051 5.983096 4.908908 4.829182 48 H 3.557991 5.131491 4.544771 4.417725 4.745068 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298974 0.0724514 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492805963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000027 0.000025 -0.000025 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3155 1676. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3098 756. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000347 0.000000569 0.000000279 2 9 -0.000000074 0.000001365 0.000000715 3 9 -0.000000634 0.000000436 0.000000122 4 8 -0.000000323 0.000000425 -0.000000520 5 7 0.000000597 -0.000001473 0.000000936 6 7 0.000000362 -0.000000532 -0.000000010 7 7 0.000001363 -0.000000747 0.000000818 8 7 0.000000099 0.000000027 -0.000000358 9 7 -0.000000301 -0.000002210 -0.000000971 10 6 0.000001237 -0.000000053 -0.000000179 11 6 0.000000699 0.000000215 0.000000287 12 6 0.000000919 0.000001559 0.000000403 13 6 0.000000008 -0.000000852 0.000000662 14 6 -0.000000099 0.000001102 -0.000000279 15 6 -0.000000977 0.000000340 -0.000000341 16 6 -0.000000062 0.000000725 0.000000492 17 6 0.000000377 0.000000141 0.000000154 18 6 -0.000000456 0.000000015 0.000000220 19 6 -0.000000511 -0.000001742 -0.000001102 20 6 -0.000000322 -0.000000511 -0.000000794 21 6 -0.000000017 -0.000000685 0.000000015 22 6 -0.000000863 -0.000000837 -0.000000293 23 6 -0.000000004 -0.000001493 -0.000000780 24 6 -0.000000388 -0.000001163 -0.000001150 25 6 -0.000000603 -0.000000695 -0.000000583 26 6 0.000000521 0.000000584 0.000000037 27 6 -0.000000611 0.000000414 0.000000468 28 6 0.000000112 0.000000687 -0.000000651 29 6 -0.000000033 0.000000817 0.000000734 30 6 -0.000000131 0.000001210 0.000000681 31 6 0.000000648 0.000000855 -0.000000198 32 1 0.000000940 -0.000001356 0.000000246 33 1 0.000000932 0.000000199 0.000000657 34 1 -0.000000174 -0.000000184 -0.000000051 35 1 0.000000134 0.000000753 0.000000581 36 1 -0.000000180 0.000000219 0.000000029 37 1 0.000000093 -0.000000533 -0.000000154 38 1 -0.000000078 -0.000001247 -0.000000543 39 1 -0.000000582 -0.000001342 -0.000000991 40 1 -0.000000428 -0.000000643 -0.000000555 41 1 -0.000000285 -0.000000004 -0.000000015 42 1 0.000000003 0.000001095 0.000000341 43 1 0.000000287 0.000001448 0.000000760 44 1 0.000000725 0.000000284 0.000000868 45 1 0.000000402 -0.000000027 0.000000210 46 1 -0.000000672 0.000000643 -0.000000182 47 1 -0.000000636 0.000001180 -0.000000049 48 1 -0.000000670 0.000001022 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000736 RMS 0.000000166 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 19 96 DE= 4.18D-11 DEPred=-4.58D-11 R=-9.13D-01 Trust test=-9.13D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00303 0.00468 0.00673 Eigenvalues --- 0.00859 0.01038 0.01323 0.01536 0.01659 Eigenvalues --- 0.01853 0.01986 0.02118 0.02126 0.02139 Eigenvalues --- 0.02178 0.02190 0.02217 0.02232 0.02238 Eigenvalues --- 0.02240 0.02244 0.02264 0.02270 0.02286 Eigenvalues --- 0.02297 0.02303 0.02319 0.02354 0.02487 Eigenvalues --- 0.02526 0.02911 0.03087 0.03506 0.04394 Eigenvalues --- 0.04855 0.04988 0.05168 0.05462 0.05538 Eigenvalues --- 0.05612 0.05988 0.06748 0.07133 0.07392 Eigenvalues --- 0.07520 0.08529 0.08568 0.09579 0.12776 Eigenvalues --- 0.14961 0.15548 0.15806 0.15980 0.15985 Eigenvalues --- 0.15999 0.16000 0.16003 0.16009 0.16013 Eigenvalues --- 0.16025 0.16098 0.16254 0.17333 0.17562 Eigenvalues --- 0.18916 0.19522 0.21470 0.22004 0.22036 Eigenvalues --- 0.22671 0.23093 0.23340 0.23471 0.23712 Eigenvalues --- 0.24119 0.24604 0.24907 0.25001 0.25054 Eigenvalues --- 0.25301 0.25665 0.25809 0.26668 0.27306 Eigenvalues --- 0.28507 0.29495 0.29712 0.30526 0.31599 Eigenvalues --- 0.33134 0.33532 0.34236 0.34555 0.34655 Eigenvalues --- 0.34709 0.34947 0.35020 0.35362 0.35498 Eigenvalues --- 0.35539 0.35573 0.35602 0.35629 0.35738 Eigenvalues --- 0.35927 0.36022 0.36106 0.36382 0.37760 Eigenvalues --- 0.39303 0.40509 0.41028 0.42759 0.42833 Eigenvalues --- 0.43522 0.45187 0.45858 0.46122 0.46922 Eigenvalues --- 0.47170 0.47487 0.47555 0.47947 0.48260 Eigenvalues --- 0.48589 0.49239 0.50499 0.51595 0.52412 Eigenvalues --- 0.52854 0.53845 0.54592 0.56031 0.60122 Eigenvalues --- 0.66908 0.67819 1.31043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.86743311D-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= 2.40577575D-03 Quartic linear search produced a step of -0.73369. Iteration 1 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 -0.00000 0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 -0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 0.00000 1.91181 A25 1.91410 0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 -0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 -0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 -0.00000 0.00000 -0.00000 1.98332 A40 2.14209 0.00000 -0.00000 0.00000 -0.00000 2.14209 A41 2.15740 -0.00000 0.00000 -0.00000 0.00000 2.15740 A42 1.92820 -0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 -0.00000 0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07674 0.00000 -0.00000 0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 -0.00000 0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 -0.00000 0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 -0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 -0.00000 0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 0.00000 2.09435 A59 2.09563 0.00000 -0.00000 0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 -0.00000 0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 -0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 -0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 -0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.682695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926458 6.673806 2 9 0 -1.988854 10.819384 2.821658 3 9 0 2.368167 9.375481 -0.054380 4 8 0 1.084422 8.418281 4.470445 5 7 0 1.125772 11.197773 5.089099 6 7 0 2.143737 10.918714 5.934761 7 7 0 2.701413 12.623974 4.566402 8 7 0 -0.492432 7.381502 6.490011 9 7 0 3.769454 4.254614 11.989861 10 6 0 3.060349 11.797219 5.582688 11 6 0 1.479430 12.213739 4.284215 12 6 0 -0.101781 10.427972 5.116082 13 6 0 -0.055047 9.191350 4.179927 14 6 0 -1.351266 8.339414 4.374025 15 6 0 -1.369226 7.118137 3.444049 16 6 0 -1.478478 7.879650 5.803468 17 6 0 -2.193896 7.228592 8.034236 18 6 0 -0.874593 7.012637 7.765509 19 6 0 2.985444 4.722377 11.278434 20 6 0 0.120967 6.429657 8.682228 21 6 0 -0.114471 6.371219 10.060160 22 6 0 0.818239 5.809900 10.914099 23 6 0 2.013885 5.301685 10.397122 24 6 0 2.264366 5.361648 9.023624 25 6 0 1.322396 5.922144 8.177882 26 6 0 0.070077 9.649265 2.730205 27 6 0 1.179249 9.294624 1.966541 28 6 0 1.283843 9.733943 0.658684 29 6 0 0.321201 10.524489 0.058036 30 6 0 -0.790603 10.885523 0.808417 31 6 0 -0.892529 10.445708 2.114770 32 1 0 4.019142 11.848664 6.079448 33 1 0 0.823843 12.619197 3.527237 34 1 0 0.912128 7.972874 5.323137 35 1 0 -2.207678 8.975051 4.140853 36 1 0 -2.744165 7.002782 8.934843 37 1 0 -1.027539 6.781990 10.475311 38 1 0 0.628915 5.770712 11.980350 39 1 0 3.191592 4.967408 8.624407 40 1 0 1.511106 5.963247 7.112421 41 1 0 1.954135 8.677054 2.399311 42 1 0 0.441640 10.846914 -0.968929 43 1 0 -1.578959 11.502542 0.394454 44 1 0 -0.929822 11.080976 4.841714 45 1 0 -0.239755 10.104726 6.147101 46 1 0 -0.487243 6.499176 3.616938 47 1 0 -2.260337 6.514490 3.627490 48 1 0 -1.377475 7.428136 2.397814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917998 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647682 4.234243 4.799820 0.000000 5 N 5.482220 3.871093 5.596398 2.847809 0.000000 6 N 5.977726 5.174900 6.188841 3.085213 1.352506 7 N 7.665828 5.319707 5.658215 4.506853 2.188586 8 N 2.551354 5.245486 7.415392 2.764060 4.375507 9 N 9.341984 12.661369 13.162471 9.004840 10.139873 10 C 7.255098 5.837285 6.174177 4.069225 2.084599 11 C 6.630285 4.014012 5.260131 3.820499 1.343540 12 C 4.117937 2.996436 5.825982 2.421318 1.449209 13 C 4.045213 2.869669 4.882134 1.407275 2.499332 14 C 2.847136 2.994430 5.875235 2.438871 3.849320 15 C 3.697736 3.804016 5.594883 2.960448 5.057136 16 C 1.734534 4.218259 7.165792 2.938627 4.278128 17 C 1.718370 6.332992 9.531383 4.986315 5.953858 18 C 2.540022 6.338340 8.789152 4.083016 5.355370 19 C 8.187359 11.551372 12.266421 7.976359 9.148606 20 C 3.984786 7.620192 9.489790 4.756258 6.054349 21 C 4.699644 8.700309 10.839419 6.072291 7.038840 22 C 6.072253 9.922817 11.637146 6.956665 7.940678 23 C 6.758154 10.190907 11.222978 6.760369 7.982964 24 C 6.291547 9.291993 9.926318 5.609520 7.130023 25 C 4.977345 7.977246 8.988287 4.475759 6.116494 26 C 5.273667 2.369966 3.620786 2.360646 3.012764 27 C 6.427592 3.618425 2.346101 2.654525 3.657213 28 C 7.590325 4.070281 1.346371 4.037357 4.668657 29 C 7.836051 3.613990 2.350091 4.948532 5.139284 30 C 6.924167 2.343784 3.605895 4.797233 4.700450 31 C 5.610804 1.356928 4.059894 3.683476 3.672298 32 H 8.043547 6.911486 6.816612 4.792598 3.126666 33 H 6.810112 3.412980 5.072930 4.313379 2.133313 34 H 4.118313 4.772390 5.745002 0.977321 3.240430 35 H 2.847627 2.278096 6.220827 3.355078 4.117226 36 H 2.453610 7.246238 10.609984 6.049179 6.882158 37 H 4.423349 8.706496 11.363600 6.572385 7.290210 38 H 6.768852 10.780697 12.682827 7.975951 8.785738 39 H 7.115208 9.734194 9.768853 5.796904 7.455432 40 H 4.919323 7.364946 7.983792 3.631706 5.625173 41 H 6.569768 4.507229 2.584536 2.261185 3.778249 42 H 8.867651 4.502956 2.590950 5.991511 6.106623 43 H 7.360455 2.554612 4.506179 5.763676 5.426615 44 H 4.183668 2.295780 6.144688 3.359310 2.073718 45 H 3.538491 3.824742 6.766936 2.721896 2.044207 46 H 4.193573 4.642360 5.468553 2.623274 5.181301 47 H 3.433498 4.388073 6.569968 3.939848 5.961138 48 H 4.592875 3.471886 4.882135 3.367064 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446297 6.433074 0.000000 9 N 9.149722 11.238090 7.628202 0.000000 10 C 1.317537 1.358380 5.739691 9.921975 0.000000 11 C 2.200613 1.319532 5.666065 11.312333 2.087780 12 C 2.439962 3.603120 3.364709 10.017267 3.477301 13 C 3.301194 4.419315 2.967043 9.999662 4.296973 14 C 4.615597 5.900735 2.476406 10.045314 5.734076 15 C 5.743600 6.938589 3.180568 10.374811 6.788867 16 C 4.730073 6.442859 1.300684 8.885558 5.999753 17 C 6.069584 8.068462 2.302822 7.749391 7.381702 18 C 5.264921 7.383035 1.381667 6.857042 6.568158 19 C 8.225442 10.371465 6.488109 1.157412 9.082980 20 C 5.638422 7.871994 2.467404 5.383559 6.859871 21 C 6.542028 8.786781 3.729543 4.825830 7.718077 22 C 7.256082 9.501116 4.874459 3.505118 8.324601 23 C 7.174994 9.385410 5.086530 2.591370 8.152658 24 C 6.358978 8.532246 4.254285 3.505621 7.340995 25 C 5.538222 7.736860 2.876149 4.827001 6.653722 26 C 4.022530 4.375436 4.426658 11.337058 4.657476 27 C 4.394847 4.490082 5.188095 11.514244 4.783099 28 C 5.475408 5.062810 6.534026 12.829531 5.626623 29 C 6.165464 5.513494 7.204906 13.912952 6.296392 30 C 5.906848 5.416534 6.681884 13.776348 6.201184 31 C 4.902548 4.865363 5.356507 12.553133 5.429390 32 H 2.098305 2.151006 6.362264 9.626262 1.081065 33 H 3.229542 2.145963 6.159876 12.258014 3.146822 34 H 3.250988 5.040528 1.919402 8.150766 4.394068 35 H 5.092224 6.131469 3.316626 10.936890 6.147815 36 H 6.944537 8.963002 3.345285 7.701480 8.241113 37 H 6.912746 9.107638 4.065510 5.629621 8.111788 38 H 8.083672 10.306749 5.830599 3.487353 9.119251 39 H 6.614397 8.679326 4.894439 3.488307 7.477674 40 H 5.132617 7.229408 2.532391 5.639946 6.226995 41 H 4.190513 4.564306 4.939430 10.715970 4.592714 42 H 7.110783 6.237340 8.277521 14.915194 7.119298 43 H 6.700323 6.081476 7.437696 14.683033 6.966189 44 H 3.266166 3.955060 4.073611 10.944333 4.121105 45 H 2.527587 4.182785 2.756336 9.188875 3.751503 46 H 5.641513 6.970090 3.005507 9.657296 6.672244 47 H 6.642030 7.926305 3.474366 10.554367 7.748530 48 H 6.090408 6.952470 4.187070 11.338849 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799093 2.544393 1.563219 0.000000 15 C 5.897955 3.918816 2.562576 1.535153 0.000000 16 C 5.462753 2.976867 2.526380 1.506942 2.481671 17 C 7.239314 4.809220 4.825224 3.916771 4.664986 18 C 6.686725 4.391037 4.274908 3.672835 4.350954 19 C 10.358942 8.947589 8.922169 8.919690 9.277952 20 C 7.392127 5.362232 5.284755 4.937131 5.489371 21 C 8.368817 6.395413 6.521794 6.142930 6.775339 22 C 9.241303 7.469272 7.585901 7.340147 7.892916 23 C 9.242823 7.657953 7.619940 7.538551 7.942932 24 C 8.368349 6.821669 6.596035 6.599898 6.886211 25 C 7.400640 5.630753 5.344969 5.240323 5.575338 26 C 3.313269 2.515617 1.525463 2.537334 2.997962 27 C 3.739379 3.584010 2.536381 3.621037 3.662629 28 C 4.396830 4.719113 3.806072 4.763640 4.651825 29 C 4.696344 5.076619 4.348426 5.118540 5.091744 30 C 4.358713 4.386321 3.844262 4.417077 4.634065 31 C 3.668598 3.103783 2.557277 3.122682 3.614824 32 H 3.131498 4.464129 5.221926 6.638116 7.639223 33 H 1.080373 2.860538 3.598415 4.874904 5.922680 34 H 4.402968 2.664280 1.930553 2.481555 3.076706 35 H 4.909625 2.738038 2.163824 1.091717 2.153292 36 H 8.162179 5.770360 5.884761 4.952557 5.661499 37 H 8.609208 6.547636 6.810478 6.305241 7.047580 38 H 10.073056 8.327194 8.544891 8.268950 8.869980 39 H 8.618474 7.278215 6.937993 7.076280 7.229302 40 H 6.860642 5.149810 4.633897 4.619324 4.804897 41 H 4.035635 3.830580 2.733478 3.865122 3.816599 42 H 5.526368 6.123576 5.431235 6.168405 6.054535 43 H 4.998979 5.062661 4.689747 5.088635 5.344813 44 H 2.720009 1.089653 2.184921 2.812919 4.225001 45 H 3.297556 1.089277 2.176728 2.737807 4.183528 46 H 6.080238 4.222730 2.784160 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834373 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027121 2.500925 3.716496 1.399122 22 C 5.973050 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761813 10.288139 6.767203 27 C 4.877260 7.243170 6.561536 10.529916 7.377564 28 C 6.126795 8.530546 7.910203 11.865509 8.754875 29 C 6.576017 8.989350 8.553839 12.909687 9.549054 30 C 5.870177 8.219175 7.962878 12.722584 9.092997 31 C 4.531499 6.861739 6.611894 11.479021 7.764492 32 H 6.786241 7.985493 7.083685 8.881551 7.164905 33 H 5.739793 7.647118 7.230571 11.274456 8.085690 34 H 2.440165 4.189439 3.174840 7.094359 3.780337 35 H 2.120359 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820199 2.742023 2.723898 4.581598 2.158321 38 H 6.858761 5.066112 4.644115 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784649 4.022173 2.686876 4.590108 2.148096 41 H 4.899690 7.145388 6.290315 9.774553 6.919995 42 H 7.639167 10.054615 9.629359 13.927627 10.618843 43 H 6.510981 8.775595 8.659551 13.611225 9.864640 44 H 3.387401 5.160518 5.010290 9.858623 6.122783 45 H 2.569724 3.956273 3.547292 8.105688 4.479188 46 H 2.769326 4.791370 4.198133 8.597388 5.102148 47 H 2.685115 4.464725 4.392224 9.448112 5.588218 48 H 3.436938 5.698738 5.407188 10.257758 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070644 9.025600 7.925003 6.718401 27 C 8.702107 9.608976 9.365622 8.151576 7.069290 28 C 10.082209 10.990379 10.724507 9.489499 8.430280 29 C 10.838908 11.846033 11.706390 10.526755 9.387005 30 C 10.316532 11.422571 11.444985 10.360292 9.132847 31 C 8.963038 10.091859 10.173769 9.140345 7.882248 32 H 7.933172 8.371755 8.094832 7.336810 6.841016 33 H 9.088275 10.046506 10.107300 9.217234 8.168695 34 H 5.104762 5.995509 5.839046 4.726590 3.538839 35 H 6.797032 8.065433 8.393814 7.543030 6.170839 36 H 2.929249 4.246309 5.260326 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263450 9.056072 8.681110 7.414154 6.432767 42 H 11.915616 12.911998 12.743965 11.543898 10.425605 43 H 11.040882 12.199003 12.304980 11.266956 10.007020 44 H 7.076637 8.228840 8.539800 7.771867 6.543397 45 H 5.409880 6.503011 6.797852 6.086197 4.904934 46 H 6.455264 7.444994 7.325334 6.172323 4.940644 47 H 6.782662 7.941584 8.097394 7.135842 5.821762 48 H 7.837334 8.942425 8.944946 7.838031 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612853 6.429509 7.189271 7.200351 33 H 3.166058 3.689834 4.094495 4.083602 3.606112 34 H 3.200411 3.617335 4.999665 5.880579 5.636090 35 H 2.762727 4.037454 4.989202 5.046324 4.094281 36 H 7.308991 8.318831 9.600984 10.029785 9.215795 37 H 8.331427 9.142341 10.508219 11.151009 10.504473 38 H 10.045927 10.630014 12.013169 12.838795 12.368848 39 H 8.148942 8.191551 9.476924 10.606743 10.581666 40 H 5.904837 6.139078 7.478002 8.484406 8.322688 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988214 4.920625 4.975772 4.040429 45 H 3.461014 4.488532 5.708025 6.129240 5.423525 46 H 3.319633 3.649045 4.727761 5.433462 5.217266 47 H 4.007838 4.724261 5.633817 5.956964 5.404925 48 H 2.671948 3.194778 3.927331 4.236444 3.850211 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434558 5.024668 4.982105 0.000000 35 H 2.827979 7.126647 4.779796 3.483582 0.000000 36 H 7.861023 8.796486 8.574206 5.230103 5.211526 37 H 9.129058 8.394271 9.261552 5.632531 6.806438 38 H 11.022706 9.124461 10.880941 7.017707 8.931504 39 H 9.437541 7.383315 9.494065 5.012701 8.081805 40 H 7.130668 6.480386 7.591281 2.756613 5.632986 41 H 3.363420 5.278899 4.253266 3.182829 4.521334 42 H 3.383811 7.967537 4.847946 6.933365 6.052490 43 H 2.132504 7.986095 4.103012 6.554082 4.562785 44 H 2.800210 5.158834 2.677557 3.644838 2.561063 45 H 4.099033 4.602619 3.783846 2.559404 3.028848 46 H 4.242155 7.415422 6.259525 2.653514 3.060121 47 H 4.428735 8.596358 6.840297 3.881576 2.514095 48 H 3.069369 7.887901 5.750523 3.754535 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814954 10.099472 7.351503 5.456595 42 H 11.091051 12.233263 13.909951 11.582872 9.502746 43 H 9.723363 11.145015 13.113412 11.541155 9.239230 44 H 6.056172 7.087189 9.032646 8.286769 6.107814 45 H 4.864734 5.513128 7.318816 6.656067 4.598827 46 H 5.798916 6.885432 8.468951 6.399600 4.061898 47 H 5.351683 6.963045 8.869682 7.555539 5.164532 48 H 6.691899 8.110852 9.929635 8.105678 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974886 4.514114 0.000000 45 H 4.571359 7.187004 6.069622 1.770110 0.000000 46 H 3.490858 6.387161 6.050613 4.763281 4.411685 47 H 4.893554 6.870054 5.983098 4.908911 4.829181 48 H 3.558008 5.131489 4.544758 4.417724 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4488740674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000015 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000015 -0.000016 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2978 2777. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000151 0.000000781 0.000000330 2 9 0.000000329 0.000001196 0.000000693 3 9 -0.000000343 0.000000368 -0.000000099 4 8 -0.000000134 -0.000000017 -0.000000132 5 7 0.000000649 -0.000000273 0.000000493 6 7 0.000000643 -0.000000594 0.000000227 7 7 0.000001260 -0.000000522 0.000000514 8 7 -0.000000238 0.000000123 -0.000000066 9 7 -0.000000495 -0.000002075 -0.000001153 10 6 0.000000928 -0.000000700 0.000000123 11 6 0.000000846 -0.000000170 0.000000533 12 6 0.000000576 0.000000291 0.000000379 13 6 -0.000000006 0.000000268 0.000000169 14 6 -0.000000181 0.000000809 0.000000117 15 6 -0.000000617 0.000000811 -0.000000067 16 6 0.000000121 0.000000294 0.000000142 17 6 -0.000000008 0.000000153 0.000000024 18 6 -0.000000183 -0.000000036 -0.000000103 19 6 -0.000000236 -0.000001926 -0.000000828 20 6 -0.000000255 -0.000000515 -0.000000411 21 6 -0.000000094 -0.000000670 -0.000000355 22 6 -0.000000327 -0.000001037 -0.000000449 23 6 -0.000000392 -0.000001309 -0.000000788 24 6 -0.000000454 -0.000001153 -0.000000963 25 6 -0.000000524 -0.000000733 -0.000000570 26 6 -0.000000008 0.000000584 0.000000208 27 6 -0.000000197 0.000000378 0.000000082 28 6 -0.000000277 0.000000629 0.000000060 29 6 -0.000000053 0.000000956 0.000000413 30 6 0.000000146 0.000001142 0.000000578 31 6 0.000000263 0.000000904 0.000000338 32 1 0.000000994 -0.000001179 0.000000176 33 1 0.000000914 0.000000234 0.000000644 34 1 -0.000000202 -0.000000187 -0.000000177 35 1 -0.000000036 0.000000885 0.000000366 36 1 -0.000000060 0.000000263 0.000000079 37 1 0.000000086 -0.000000510 -0.000000150 38 1 -0.000000037 -0.000001234 -0.000000513 39 1 -0.000000628 -0.000001368 -0.000000946 40 1 -0.000000521 -0.000000626 -0.000000562 41 1 -0.000000304 0.000000052 -0.000000155 42 1 -0.000000065 0.000001103 0.000000397 43 1 0.000000286 0.000001437 0.000000749 44 1 0.000000659 0.000000460 0.000000622 45 1 0.000000516 0.000000036 0.000000325 46 1 -0.000000764 0.000000556 -0.000000228 47 1 -0.000000773 0.000001080 -0.000000070 48 1 -0.000000654 0.000001039 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000626 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 0.000000050 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 19 97 DE= -8.23D-11 DEPred=-4.68D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00290 0.00308 0.00473 0.00649 Eigenvalues --- 0.00859 0.01035 0.01320 0.01542 0.01658 Eigenvalues --- 0.01854 0.01986 0.02097 0.02126 0.02139 Eigenvalues --- 0.02178 0.02190 0.02217 0.02232 0.02237 Eigenvalues --- 0.02239 0.02243 0.02264 0.02270 0.02286 Eigenvalues --- 0.02296 0.02303 0.02320 0.02356 0.02486 Eigenvalues --- 0.02526 0.02918 0.03065 0.03508 0.04389 Eigenvalues --- 0.04864 0.04989 0.05172 0.05450 0.05550 Eigenvalues --- 0.05613 0.05987 0.06745 0.07156 0.07388 Eigenvalues --- 0.07695 0.08560 0.08562 0.09573 0.12761 Eigenvalues --- 0.15085 0.15501 0.15828 0.15981 0.15985 Eigenvalues --- 0.15999 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16025 0.16095 0.16267 0.17367 0.17637 Eigenvalues --- 0.18927 0.19509 0.21427 0.22008 0.22043 Eigenvalues --- 0.22732 0.23092 0.23314 0.23475 0.23710 Eigenvalues --- 0.24119 0.24605 0.24910 0.25002 0.25064 Eigenvalues --- 0.25332 0.25597 0.25813 0.26740 0.27329 Eigenvalues --- 0.28505 0.29507 0.29729 0.30519 0.31562 Eigenvalues --- 0.33130 0.33539 0.34208 0.34547 0.34661 Eigenvalues --- 0.34707 0.34951 0.35032 0.35371 0.35496 Eigenvalues --- 0.35539 0.35572 0.35602 0.35627 0.35740 Eigenvalues --- 0.35955 0.36019 0.36110 0.36377 0.37727 Eigenvalues --- 0.39392 0.40621 0.40999 0.42804 0.42823 Eigenvalues --- 0.43516 0.45141 0.45916 0.46120 0.46935 Eigenvalues --- 0.47184 0.47474 0.47540 0.47876 0.48268 Eigenvalues --- 0.48589 0.49244 0.50435 0.51692 0.52480 Eigenvalues --- 0.52861 0.53876 0.54699 0.56059 0.60102 Eigenvalues --- 0.67014 0.67733 1.31086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.61832809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35443288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -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 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.642621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926428 6.673793 2 9 0 -1.988850 10.819400 2.821669 3 9 0 2.368151 9.375478 -0.054391 4 8 0 1.084417 8.418272 4.470435 5 7 0 1.125781 11.197757 5.089106 6 7 0 2.143742 10.918689 5.934771 7 7 0 2.701437 12.623943 4.566411 8 7 0 -0.492434 7.381503 6.490008 9 7 0 3.769467 4.254663 11.989876 10 6 0 3.060363 11.797185 5.582698 11 6 0 1.479451 12.213719 4.284222 12 6 0 -0.101777 10.427964 5.116085 13 6 0 -0.055049 9.191346 4.179924 14 6 0 -1.351270 8.339414 4.374021 15 6 0 -1.369237 7.118141 3.444040 16 6 0 -1.478481 7.879642 5.803462 17 6 0 -2.193904 7.228564 8.034223 18 6 0 -0.874597 7.012628 7.765503 19 6 0 2.985453 4.722415 11.278444 20 6 0 0.120966 6.429659 8.682226 21 6 0 -0.114479 6.371214 10.060156 22 6 0 0.818234 5.809907 10.914099 23 6 0 2.013891 5.301710 10.397128 24 6 0 2.264378 5.361680 9.023631 25 6 0 1.322405 5.922164 8.177885 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179239 9.294621 1.966534 28 6 0 1.283832 9.733945 0.658679 29 6 0 0.321193 10.524501 0.058038 30 6 0 -0.790605 10.885540 0.808424 31 6 0 -0.892530 10.445720 2.114776 32 1 0 4.019155 11.848621 6.079461 33 1 0 0.823869 12.619183 3.527242 34 1 0 0.912125 7.972866 5.323129 35 1 0 -2.207682 8.975054 4.140855 36 1 0 -2.744175 7.002744 8.934826 37 1 0 -1.027555 6.781971 10.475303 38 1 0 0.628904 5.770713 11.980349 39 1 0 3.191613 4.967454 8.624419 40 1 0 1.511121 5.963273 7.112426 41 1 0 1.954122 8.677044 2.399299 42 1 0 0.441632 10.846930 -0.968926 43 1 0 -1.578958 11.502567 0.394466 44 1 0 -0.929813 11.080976 4.841720 45 1 0 -0.239754 10.104715 6.147102 46 1 0 -0.487255 6.499176 3.616926 47 1 0 -2.260349 6.514497 3.627479 48 1 0 -1.377485 7.428145 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918010 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482236 3.871092 5.596405 2.847806 0.000000 6 N 5.977738 5.174899 6.188855 3.085212 1.352506 7 N 7.665846 5.319708 5.658217 4.506843 2.188586 8 N 2.551354 5.245485 7.415392 2.764059 4.375493 9 N 9.341984 12.661359 13.162477 9.004838 10.139834 10 C 7.255112 5.837285 6.174188 4.069219 2.084599 11 C 6.630305 4.014012 5.260129 3.820490 1.343540 12 C 4.117954 2.996433 5.825984 2.421318 1.449209 13 C 4.045219 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875232 2.438870 3.849319 15 C 3.697725 3.804022 5.594878 2.960447 5.057135 16 C 1.734535 4.218263 7.165790 2.938627 4.278127 17 C 1.718370 6.332999 9.531383 4.986319 5.953865 18 C 2.540022 6.338341 8.789153 4.083018 5.355363 19 C 8.187359 11.551362 12.266427 7.976358 9.148570 20 C 3.984786 7.620189 9.489793 4.756259 6.054331 21 C 4.699643 8.700306 10.839424 6.072296 7.038828 22 C 6.072252 9.922811 11.637153 6.956668 7.940659 23 C 6.758154 10.190899 11.222983 6.760368 7.982932 24 C 6.291547 9.291986 9.926320 5.609515 7.129985 25 C 4.977345 7.977241 8.988289 4.475754 6.116461 26 C 5.273671 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654525 3.657217 28 C 7.590325 4.070281 1.346371 4.037357 4.668662 29 C 7.836053 3.613990 2.350091 4.948532 5.139288 30 C 6.924172 2.343784 3.605895 4.797233 4.700452 31 C 5.610811 1.356928 4.059894 3.683476 3.672299 32 H 8.043559 6.911486 6.816627 4.792593 3.126666 33 H 6.810134 3.412981 5.072920 4.313369 2.133313 34 H 4.118317 4.772390 5.745002 0.977321 3.240422 35 H 2.847628 2.278102 6.220825 3.355077 4.117227 36 H 2.453610 7.246245 10.609984 6.049184 6.882169 37 H 4.423348 8.706494 11.363607 6.572392 7.290208 38 H 6.768851 10.780691 12.682834 7.975955 8.785722 39 H 7.115209 9.734186 9.768854 5.796895 7.455385 40 H 4.919324 7.364942 7.983791 3.631696 5.625134 41 H 6.569766 4.507229 2.584536 2.261185 3.778254 42 H 8.867652 4.502956 2.590950 5.991512 6.106627 43 H 7.360461 2.554612 4.506179 5.763676 5.426617 44 H 4.183691 2.295775 6.144688 3.359310 2.073718 45 H 3.538509 3.824737 6.766939 2.721898 2.044207 46 H 4.193560 4.642366 5.468549 2.623273 5.181299 47 H 3.433480 4.388079 6.569961 3.939848 5.961137 48 H 4.592865 3.471893 4.882127 3.367062 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446278 6.433056 0.000000 9 N 9.149673 11.238032 7.628202 0.000000 10 C 1.317537 1.358380 5.739670 9.921915 0.000000 11 C 2.200613 1.319532 5.666050 11.312287 2.087780 12 C 2.439961 3.603120 3.364700 10.017244 3.477301 13 C 3.301194 4.419311 2.967040 9.999655 4.296972 14 C 4.615594 5.900732 2.476408 10.045316 5.734073 15 C 5.743598 6.938584 3.180576 10.374830 6.788863 16 C 4.730068 6.442856 1.300684 8.885558 5.999749 17 C 6.069587 8.068469 2.302822 7.749391 7.381706 18 C 5.264908 7.383025 1.381667 6.857042 6.568145 19 C 8.225396 10.371413 6.488110 1.157412 9.082924 20 C 5.638397 7.871970 2.467404 5.383559 6.859844 21 C 6.542010 8.786765 3.729543 4.825831 7.718057 22 C 7.256055 9.501089 4.874459 3.505118 8.324571 23 C 7.174953 9.385365 5.086530 2.591370 8.152609 24 C 6.358928 8.532192 4.254285 3.505622 7.340936 25 C 5.538178 7.736815 2.876149 4.827002 6.653673 26 C 4.022535 4.375435 4.426657 11.337054 4.657479 27 C 4.394857 4.490081 5.188095 11.514245 4.783106 28 C 5.475419 5.062811 6.534027 12.829534 5.626632 29 C 6.165473 5.513496 7.204906 13.912952 6.296400 30 C 5.906854 5.416536 6.681884 13.776344 6.201189 31 C 4.902551 4.865364 5.356506 12.553127 5.429393 32 H 2.098305 2.151006 6.362242 9.626190 1.081065 33 H 3.229542 2.145963 6.159864 12.257973 3.146822 34 H 3.250978 5.040513 1.919402 8.150764 4.394055 35 H 5.092223 6.131470 3.316625 10.936888 6.147815 36 H 6.944544 8.963014 3.345285 7.701480 8.241122 37 H 6.912741 9.107635 4.065509 5.629621 8.111783 38 H 8.083650 10.306727 5.830599 3.487353 9.119226 39 H 6.614336 8.679258 4.894439 3.488307 7.477601 40 H 5.132566 7.229355 2.532392 5.639946 6.226938 41 H 4.190525 4.564304 4.939429 10.715974 4.592721 42 H 7.110792 6.237343 8.277522 14.915195 7.119306 43 H 6.700327 6.081479 7.437697 14.683027 6.966194 44 H 3.266165 3.955062 4.073604 10.944310 4.121105 45 H 2.527585 4.182785 2.756323 9.188850 3.751503 46 H 5.641511 6.970082 3.005517 9.657319 6.672238 47 H 6.642027 7.926301 3.474378 10.554393 7.748526 48 H 6.090407 6.952465 4.187077 11.338867 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526381 1.506942 2.481671 17 C 7.239324 4.809229 4.825228 3.916771 4.664981 18 C 6.686718 4.391035 4.274908 3.672836 4.350958 19 C 10.358901 8.947567 8.922163 8.919693 9.277970 20 C 7.392109 5.362222 5.284753 4.937132 5.489381 21 C 8.368805 6.395407 6.521794 6.142930 6.775345 22 C 9.241282 7.469260 7.585899 7.340148 7.892927 23 C 9.242788 7.657934 7.619935 7.538553 7.942947 24 C 8.368306 6.821645 6.596028 6.599901 6.886229 25 C 7.400604 5.630732 5.344962 5.240326 5.575355 26 C 3.313266 2.515617 1.525463 2.537334 2.997961 27 C 3.739376 3.584012 2.536381 3.621034 3.662624 28 C 4.396829 4.719115 3.806072 4.763638 4.651821 29 C 4.696344 5.076619 4.348426 5.118540 5.091744 30 C 4.358713 4.386320 3.844262 4.417079 4.634067 31 C 3.668597 3.103782 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221924 6.638112 7.639218 33 H 1.080374 2.860539 3.598410 4.874904 5.922676 34 H 4.402955 2.664277 1.930553 2.481556 3.076709 35 H 4.909628 2.738039 2.163824 1.091717 2.153292 36 H 8.162193 5.770371 5.884766 4.952556 5.661493 37 H 8.609207 6.547637 6.810481 6.305241 7.047582 38 H 10.073040 8.327185 8.544890 8.268950 8.869989 39 H 8.618420 7.278186 6.937983 7.076283 7.229324 40 H 6.860599 5.149785 4.633887 4.619328 4.804918 41 H 4.035631 3.830584 2.733478 3.865118 3.816591 42 H 5.526368 6.123576 5.431235 6.168405 6.054534 43 H 4.998980 5.062659 4.689748 5.088638 5.344817 44 H 2.720011 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176728 2.737805 4.183527 46 H 6.080231 4.222730 2.784160 2.169376 1.091283 47 H 6.848251 4.710691 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254439 5.761814 10.288136 6.767203 27 C 4.877259 7.243171 6.561537 10.529917 7.377565 28 C 6.126794 8.530547 7.910204 11.865512 8.754877 29 C 6.576018 8.989352 8.553840 12.909687 9.549055 30 C 5.870179 8.219178 7.962879 12.722580 9.092997 31 C 4.531501 6.861743 6.611895 11.479016 7.764491 32 H 6.786234 7.985495 7.083670 8.881485 7.164874 33 H 5.739794 7.647130 7.230567 11.274419 8.085675 34 H 2.440165 4.189443 3.174842 7.094358 3.780338 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820198 2.742022 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644115 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673275 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774557 6.919998 42 H 7.639167 10.054617 9.629360 13.927627 10.618844 43 H 6.510984 8.775599 8.659553 13.611219 9.864639 44 H 3.387406 5.160531 5.010290 9.858602 6.122775 45 H 2.569724 3.956283 3.547288 8.105664 4.479175 46 H 2.769324 4.791364 4.198137 8.597409 5.102159 47 H 2.685115 4.464718 4.392230 9.448136 5.588231 48 H 3.436938 5.698734 5.407191 10.257775 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070644 9.025598 7.924999 6.718397 27 C 8.702111 9.608979 9.365624 8.151575 7.069289 28 C 10.082212 10.990382 10.724509 9.489500 8.430280 29 C 10.838910 11.846034 11.706390 10.526754 9.387004 30 C 10.316532 11.422569 11.444982 10.360289 9.132845 31 C 8.963037 10.091857 10.173765 9.140340 7.882245 32 H 7.933149 8.371720 8.094775 7.336742 6.840960 33 H 9.088266 10.046489 10.107270 9.217196 8.168664 34 H 5.104766 5.995512 5.839045 4.726585 3.538834 35 H 6.797029 8.065430 8.393813 7.543030 6.170840 36 H 2.929248 4.246309 5.260326 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263455 9.056078 8.681113 7.414154 6.432767 42 H 11.915618 12.912000 12.743966 11.543898 10.425605 43 H 11.040880 12.198999 12.304976 11.266952 10.007018 44 H 7.076631 8.228829 8.539782 7.771846 6.543380 45 H 5.409872 6.502998 6.797830 6.086171 4.904911 46 H 6.455273 7.445007 7.325354 6.172345 4.940664 47 H 6.782671 7.941597 8.097416 7.135868 5.821785 48 H 7.837340 8.942434 8.944961 7.838049 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612861 6.429520 7.189281 7.200358 33 H 3.166051 3.689825 4.094486 4.083595 3.606107 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094283 36 H 7.308995 8.318832 9.600985 10.029787 9.215799 37 H 8.331430 9.142346 10.508224 11.151012 10.504474 38 H 10.045928 10.630018 12.013174 12.838797 12.368847 39 H 8.148936 8.191548 9.476923 10.606741 10.581662 40 H 5.904832 6.139074 7.478000 8.484405 8.322686 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319633 3.649042 4.727759 5.433463 5.217269 47 H 4.007836 4.724256 5.633812 5.956963 5.404927 48 H 2.671946 3.194772 3.927326 4.236443 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434559 5.024654 4.982093 0.000000 35 H 2.827981 7.126646 4.779800 3.483582 0.000000 36 H 7.861028 8.796492 8.574223 5.230107 5.211525 37 H 9.129058 8.394263 9.261553 5.632538 6.806434 38 H 11.022703 9.124431 10.880927 7.017712 8.931500 39 H 9.437535 7.383230 9.494018 5.012692 8.081806 40 H 7.130665 6.480322 7.591245 2.756601 5.632988 41 H 3.363420 5.278908 4.253256 3.182830 4.521331 42 H 3.383811 7.967549 4.847939 6.933366 6.052491 43 H 2.132504 7.986100 4.103010 6.554082 4.562788 44 H 2.800208 5.158834 2.677561 3.644836 2.561067 45 H 4.099031 4.602618 3.783848 2.559401 3.028845 46 H 4.242159 7.415415 6.259519 2.653518 3.060121 47 H 4.428738 8.596353 6.840295 3.881580 2.514095 48 H 3.069372 7.887897 5.750518 3.754537 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814961 10.099480 7.351500 5.456590 42 H 11.091053 12.233266 13.909953 11.582871 9.502746 43 H 9.723368 11.145014 13.113409 11.541151 9.239229 44 H 6.056187 7.087190 9.032636 8.286743 6.107794 45 H 4.864746 5.513128 7.318805 6.656037 4.598800 46 H 5.798908 6.885436 8.468962 6.399627 4.061923 47 H 5.351674 6.963047 8.869693 7.555570 5.164561 48 H 6.691894 8.110854 9.929643 8.105699 5.719925 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514110 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490851 6.387162 6.050618 4.763283 4.411685 47 H 4.893547 6.870052 5.983101 4.908914 4.829180 48 H 3.557999 5.131488 4.544763 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493090821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000016 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 850. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 850. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000120 0.000000755 0.000000260 2 9 0.000000283 0.000001105 0.000000672 3 9 -0.000000419 0.000000425 -0.000000052 4 8 -0.000000199 0.000000009 -0.000000097 5 7 0.000000684 -0.000000099 0.000000323 6 7 0.000000881 -0.000000669 0.000000246 7 7 0.000000858 -0.000000532 0.000000464 8 7 -0.000000183 -0.000000061 -0.000000268 9 7 -0.000000522 -0.000002151 -0.000001188 10 6 0.000000957 -0.000000798 0.000000329 11 6 0.000001018 -0.000000001 0.000000420 12 6 0.000000447 0.000000137 0.000000375 13 6 0.000000142 0.000000372 0.000000182 14 6 -0.000000195 0.000000593 0.000000201 15 6 -0.000000595 0.000000809 -0.000000069 16 6 -0.000000377 0.000000617 0.000000015 17 6 -0.000000101 0.000000338 0.000000065 18 6 -0.000000232 -0.000000093 0.000000035 19 6 -0.000000346 -0.000001765 -0.000000916 20 6 -0.000000197 -0.000000501 -0.000000364 21 6 -0.000000050 -0.000000671 -0.000000277 22 6 -0.000000117 -0.000001099 -0.000000551 23 6 -0.000000447 -0.000001323 -0.000000782 24 6 -0.000000515 -0.000001197 -0.000000771 25 6 -0.000000390 -0.000000808 -0.000000562 26 6 0.000000055 0.000000537 0.000000268 27 6 -0.000000208 0.000000401 0.000000058 28 6 -0.000000128 0.000000540 0.000000098 29 6 -0.000000031 0.000000954 0.000000330 30 6 0.000000106 0.000001154 0.000000498 31 6 0.000000220 0.000000902 0.000000536 32 1 0.000001022 -0.000001152 0.000000184 33 1 0.000000967 0.000000166 0.000000712 34 1 -0.000000130 -0.000000125 -0.000000183 35 1 -0.000000045 0.000000912 0.000000373 36 1 -0.000000024 0.000000256 0.000000082 37 1 0.000000066 -0.000000467 -0.000000148 38 1 -0.000000034 -0.000001222 -0.000000530 39 1 -0.000000657 -0.000001403 -0.000000953 40 1 -0.000000545 -0.000000636 -0.000000606 41 1 -0.000000297 0.000000104 -0.000000147 42 1 -0.000000069 0.000001102 0.000000393 43 1 0.000000249 0.000001432 0.000000733 44 1 0.000000675 0.000000451 0.000000599 45 1 0.000000535 0.000000065 0.000000352 46 1 -0.000000807 0.000000566 -0.000000279 47 1 -0.000000777 0.000001059 -0.000000067 48 1 -0.000000650 0.000001015 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002151 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000065 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 19 98 DE= 6.23D-11 DEPred=-6.64D-12 R=-9.38D+00 Trust test=-9.38D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00268 0.00342 0.00469 0.00561 Eigenvalues --- 0.00858 0.01021 0.01298 0.01502 0.01666 Eigenvalues --- 0.01852 0.01992 0.02114 0.02126 0.02139 Eigenvalues --- 0.02177 0.02190 0.02218 0.02232 0.02236 Eigenvalues --- 0.02241 0.02245 0.02265 0.02274 0.02288 Eigenvalues --- 0.02294 0.02299 0.02318 0.02353 0.02482 Eigenvalues --- 0.02528 0.02910 0.03234 0.03504 0.04368 Eigenvalues --- 0.04849 0.05016 0.05166 0.05487 0.05547 Eigenvalues --- 0.05617 0.06002 0.06760 0.07136 0.07217 Eigenvalues --- 0.07547 0.08552 0.08691 0.09584 0.12780 Eigenvalues --- 0.15124 0.15554 0.15834 0.15981 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16020 Eigenvalues --- 0.16025 0.16092 0.16280 0.17436 0.17666 Eigenvalues --- 0.19046 0.19614 0.21382 0.21996 0.22032 Eigenvalues --- 0.22538 0.23073 0.23380 0.23449 0.23719 Eigenvalues --- 0.24123 0.24604 0.24894 0.25002 0.25060 Eigenvalues --- 0.25332 0.25598 0.25812 0.26953 0.27297 Eigenvalues --- 0.28456 0.29509 0.29716 0.30527 0.31516 Eigenvalues --- 0.33125 0.33666 0.34203 0.34549 0.34669 Eigenvalues --- 0.34711 0.35014 0.35035 0.35421 0.35494 Eigenvalues --- 0.35550 0.35571 0.35607 0.35631 0.35753 Eigenvalues --- 0.35971 0.36055 0.36129 0.36373 0.37694 Eigenvalues --- 0.39515 0.40634 0.40982 0.42754 0.42821 Eigenvalues --- 0.43535 0.45172 0.45944 0.46120 0.46972 Eigenvalues --- 0.47220 0.47488 0.47527 0.47993 0.48267 Eigenvalues --- 0.48593 0.49344 0.50756 0.51748 0.52442 Eigenvalues --- 0.52874 0.53847 0.54956 0.56034 0.60090 Eigenvalues --- 0.66880 0.67714 1.31049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.06527430D-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= 2.54222219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93230 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 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0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.126759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978105 7.926496 6.673813 2 9 0 -1.988859 10.819370 2.821657 3 9 0 2.368176 9.375503 -0.054380 4 8 0 1.084431 8.418288 4.470447 5 7 0 1.125753 11.197782 5.089103 6 7 0 2.143715 10.918732 5.934772 7 7 0 2.701386 12.623995 4.566413 8 7 0 -0.492429 7.381485 6.490003 9 7 0 3.769441 4.254577 11.989855 10 6 0 3.060322 11.797243 5.582702 11 6 0 1.479408 12.213750 4.284219 12 6 0 -0.101793 10.427968 5.116080 13 6 0 -0.055043 9.191349 4.179925 14 6 0 -1.351256 8.339401 4.374018 15 6 0 -1.369197 7.118121 3.444048 16 6 0 -1.478471 7.879644 5.803462 17 6 0 -2.193882 7.228630 8.034245 18 6 0 -0.874586 7.012645 7.765509 19 6 0 2.985434 4.722347 11.278429 20 6 0 0.120970 6.429656 8.682228 21 6 0 -0.114444 6.371267 10.060165 22 6 0 0.818262 5.809940 10.914103 23 6 0 2.013879 5.301665 10.397119 24 6 0 2.264336 5.361579 9.023614 25 6 0 1.322371 5.922085 8.177873 26 6 0 0.070080 9.649265 2.730204 27 6 0 1.179256 9.294634 1.966540 28 6 0 1.283848 9.733955 0.658685 29 6 0 0.321200 10.524495 0.058036 30 6 0 -0.790607 10.885519 0.808416 31 6 0 -0.892531 10.445702 2.114769 32 1 0 4.019113 11.848698 6.079468 33 1 0 0.823822 12.619202 3.527237 34 1 0 0.912133 7.972871 5.323132 35 1 0 -2.207673 8.975029 4.140837 36 1 0 -2.744146 7.002843 8.934861 37 1 0 -1.027489 6.782084 10.475321 38 1 0 0.628957 5.770791 11.980359 39 1 0 3.191540 4.967292 8.624391 40 1 0 1.511061 5.963151 7.112408 41 1 0 1.954147 8.677069 2.399310 42 1 0 0.441638 10.846922 -0.968929 43 1 0 -1.578967 11.502532 0.394453 44 1 0 -0.929838 11.080965 4.841708 45 1 0 -0.239767 10.104722 6.147099 46 1 0 -0.487214 6.499163 3.616950 47 1 0 -2.260308 6.514471 3.627477 48 1 0 -1.377433 7.428116 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917970 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647674 4.234242 4.799825 0.000000 5 N 5.482177 3.871086 5.596403 2.847811 0.000000 6 N 5.977683 5.174893 6.188851 3.085214 1.352506 7 N 7.665784 5.319703 5.658220 4.506853 2.188585 8 N 2.551354 5.245485 7.415397 2.764065 4.375518 9 N 9.341984 12.661373 13.162485 9.004847 10.139900 10 C 7.255054 5.837280 6.174187 4.069225 2.084599 11 C 6.630243 4.014007 5.260133 3.820499 1.343540 12 C 4.117896 2.996429 5.825984 2.421318 1.449210 13 C 4.045197 2.869667 4.882134 1.407276 2.499332 14 C 2.847137 2.994429 5.875235 2.438871 3.849320 15 C 3.697761 3.804023 5.594884 2.960443 5.057136 16 C 1.734534 4.218251 7.165793 2.938627 4.278122 17 C 1.718370 6.332971 9.531385 4.986309 5.953823 18 C 2.540022 6.338330 8.789156 4.083016 5.355360 19 C 8.187359 11.551375 12.266435 7.976366 9.148630 20 C 3.984786 7.620187 9.489797 4.756260 6.054351 21 C 4.699645 8.700290 10.839412 6.072277 7.038807 22 C 6.072254 9.922802 11.637143 6.956654 7.940657 23 C 6.758154 10.190908 11.222990 6.760374 7.982982 24 C 6.291545 9.292008 9.926346 5.609544 7.130079 25 C 4.977343 7.977260 8.988314 4.475785 6.116547 26 C 5.273653 2.369965 3.620787 2.360647 3.012765 27 C 6.427587 3.618424 2.346101 2.654528 3.657217 28 C 7.590318 4.070281 1.346371 4.037360 4.668660 29 C 7.836040 3.613990 2.350091 4.948535 5.139286 30 C 6.924150 2.343784 3.605894 4.797235 4.700449 31 C 5.610784 1.356928 4.059894 3.683477 3.672295 32 H 8.043504 6.911481 6.816624 4.792600 3.126667 33 H 6.810072 3.412977 5.072927 4.313379 2.133312 34 H 4.118305 4.772388 5.745004 0.977321 3.240441 35 H 2.847623 2.278093 6.220821 3.355078 4.117228 36 H 2.453611 7.246212 10.609986 6.049172 6.882114 37 H 4.423351 8.706462 11.363580 6.572358 7.290143 38 H 6.768854 10.780674 12.682814 7.975932 8.785696 39 H 7.115206 9.734221 9.768895 5.796943 7.455518 40 H 4.919319 7.364974 7.983836 3.631759 5.625264 41 H 6.569767 4.507229 2.584535 2.261190 3.778256 42 H 8.867640 4.502956 2.590950 5.991515 6.106625 43 H 7.360434 2.554612 4.506179 5.763677 5.426613 44 H 4.183621 2.295771 6.144687 3.359310 2.073718 45 H 3.538445 3.824736 6.766939 2.721896 2.044206 46 H 4.193593 4.642371 5.468569 2.623274 5.181305 47 H 3.433542 4.388073 6.569965 3.939847 5.961138 48 H 4.592900 3.471900 4.882125 3.367051 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446308 6.433083 0.000000 9 N 9.149753 11.238122 7.628202 0.000000 10 C 1.317537 1.358381 5.739700 9.922010 0.000000 11 C 2.200613 1.319532 5.666075 11.312361 2.087780 12 C 2.439962 3.603121 3.364717 10.017285 3.477301 13 C 3.301193 4.419313 2.967048 9.999670 4.296972 14 C 4.615596 5.900734 2.476405 10.045313 5.734075 15 C 5.743597 6.938587 3.180555 10.374792 6.788864 16 C 4.730066 6.442853 1.300684 8.885558 5.999747 17 C 6.069546 8.068424 2.302822 7.749391 7.381663 18 C 5.264909 7.383024 1.381666 6.857042 6.568146 19 C 8.225469 10.371494 6.488110 1.157412 9.083010 20 C 5.638423 7.871995 2.467404 5.383559 6.859872 21 C 6.541987 8.786741 3.729540 4.825831 7.718033 22 C 7.256054 9.501088 4.874456 3.505118 8.324570 23 C 7.175015 9.385431 5.086530 2.591370 8.152680 24 C 6.359044 8.532312 4.254287 3.505622 7.341066 25 C 5.538284 7.736919 2.876152 4.827002 6.653786 26 C 4.022532 4.375437 4.426662 11.337067 4.657478 27 C 4.394854 4.490085 5.188101 11.514255 4.783105 28 C 5.475414 5.062813 6.534031 12.829544 5.626630 29 C 6.165469 5.513497 7.204909 13.912963 6.296397 30 C 5.906849 5.416534 6.681886 13.776357 6.201185 31 C 4.902547 4.865362 5.356508 12.553140 5.429389 32 H 2.098306 2.151006 6.362274 9.626302 1.081066 33 H 3.229542 2.145962 6.159885 12.258040 3.146822 34 H 3.250999 5.040536 1.919406 8.150774 4.394077 35 H 5.092226 6.131470 3.316629 10.936894 6.147816 36 H 6.944488 8.962952 3.345284 7.701479 8.241062 37 H 6.912668 9.107559 4.065504 5.629622 8.111704 38 H 8.083621 10.306696 5.830596 3.487353 9.119193 39 H 6.614501 8.679432 4.894443 3.488306 7.477789 40 H 5.132724 7.229509 2.532397 5.639947 6.227105 41 H 4.190522 4.564310 4.939438 10.715983 4.592722 42 H 7.110788 6.237344 8.277524 14.915206 7.119304 43 H 6.700323 6.081476 7.437697 14.683041 6.966189 44 H 3.266166 3.955062 4.073617 10.944351 4.121105 45 H 2.527584 4.182784 2.756345 9.188893 3.751501 46 H 5.641513 6.970094 3.005487 9.657268 6.672245 47 H 6.642029 7.926304 3.474358 10.554352 7.748529 48 H 6.090400 6.952464 4.187057 11.338826 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391213 1.551709 0.000000 14 C 4.799093 2.544391 1.563219 0.000000 15 C 5.897955 3.918813 2.562575 1.535152 0.000000 16 C 5.462748 2.976859 2.526379 1.506941 2.481672 17 C 7.239280 4.809188 4.825213 3.916771 4.665001 18 C 6.686715 4.391027 4.274906 3.672834 4.350953 19 C 10.358967 8.947604 8.922177 8.919689 9.277935 20 C 7.392129 5.362232 5.284757 4.937130 5.489364 21 C 8.368782 6.395386 6.521780 6.142925 6.775338 22 C 9.241280 7.469254 7.585891 7.340143 7.892911 23 C 9.242841 7.657965 7.619946 7.538549 7.942916 24 C 8.368406 6.821707 6.596058 6.599899 6.886186 25 C 7.400692 5.630790 5.344992 5.240325 5.575316 26 C 3.313269 2.515616 1.525462 2.537334 2.997963 27 C 3.739380 3.584011 2.536382 3.621037 3.662629 28 C 4.396831 4.719113 3.806072 4.763639 4.651826 29 C 4.696345 5.076618 4.348426 5.118539 5.091748 30 C 4.358712 4.386318 3.844260 4.417076 4.634071 31 C 3.668596 3.103780 2.557275 3.122681 3.614829 32 H 3.131498 4.464129 5.221926 6.638116 7.639220 33 H 1.080373 2.860541 3.598414 4.874905 5.922681 34 H 4.402975 2.664286 1.930555 2.481550 3.076691 35 H 4.909627 2.738040 2.163825 1.091717 2.153291 36 H 8.162133 5.770321 5.884747 4.952557 5.661519 37 H 8.609138 6.547583 6.810449 6.305233 7.047587 38 H 10.073011 8.327162 8.544873 8.268944 8.869979 39 H 8.618564 7.278274 6.938029 7.076284 7.229271 40 H 6.860731 5.149875 4.633940 4.619329 4.804863 41 H 4.035637 3.830584 2.733480 3.865123 3.816597 42 H 5.526369 6.123575 5.431234 6.168404 6.054539 43 H 4.998977 5.062657 4.689746 5.088633 5.344819 44 H 2.720011 1.089653 2.184920 2.812917 4.225000 45 H 3.297556 1.089277 2.176729 2.737806 4.183525 46 H 6.080243 4.222730 2.784165 2.169377 1.091283 47 H 6.848253 4.710689 3.511989 2.171191 1.091842 48 H 5.884077 4.244450 2.834367 2.176354 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027125 2.500925 3.716497 1.399121 22 C 5.973049 4.402190 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792189 24 C 5.542439 4.933603 3.763201 2.452099 2.418956 25 C 4.161079 3.753895 2.487164 3.717338 1.398344 26 C 3.869688 6.254427 5.761811 10.288147 6.767205 27 C 4.877261 7.243168 6.561538 10.529927 7.377569 28 C 6.126795 8.530543 7.910204 11.865521 8.754880 29 C 6.576015 8.989343 8.553838 12.909697 9.549057 30 C 5.870173 8.219162 7.962873 12.722592 9.092997 31 C 4.531494 6.861725 6.611888 11.479027 7.764491 32 H 6.786235 7.985455 7.083674 8.881586 7.164907 33 H 5.739788 7.647086 7.230562 11.274478 8.085692 34 H 2.440163 4.189434 3.174839 7.094367 3.780340 35 H 2.120360 4.267168 4.332011 9.797902 5.703133 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820196 2.742030 2.723898 4.581599 2.158321 38 H 6.858759 5.066116 4.644115 2.672999 3.401445 39 H 6.184532 5.870664 4.631904 2.673274 3.401507 40 H 3.784651 4.022167 2.686874 4.590109 2.148095 41 H 4.899694 7.145391 6.290321 9.774566 6.920004 42 H 7.639165 10.054608 9.629358 13.927638 10.618846 43 H 6.510976 8.775579 8.659545 13.611231 9.864638 44 H 3.387392 5.160483 5.010279 9.858639 6.122783 45 H 2.569717 3.956235 3.547279 8.105704 4.479187 46 H 2.769323 4.791381 4.198126 8.597361 5.102132 47 H 2.685122 4.464755 4.392233 9.448099 5.588218 48 H 3.436939 5.698752 5.407185 10.257737 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031666 9.070634 9.025606 7.925025 6.718423 27 C 8.702097 9.608969 9.365632 8.151602 7.069315 28 C 10.082199 10.990372 10.724516 9.489524 8.430304 29 C 10.838896 11.846025 11.706398 10.526779 9.387027 30 C 10.316517 11.422560 11.444990 10.360312 9.132866 31 C 8.963021 10.091847 10.173773 9.140364 7.882267 32 H 7.933126 8.371723 8.094857 7.336890 6.841086 33 H 9.088245 10.046486 10.107317 9.217285 8.168742 34 H 5.104750 5.995501 5.839052 4.726612 3.538864 35 H 6.797031 8.065433 8.393817 7.543036 6.170845 36 H 2.929254 4.246313 5.260325 5.271292 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140566 1.082823 41 H 8.263443 9.056068 8.681122 7.414182 6.432797 42 H 11.915604 12.911990 12.743974 11.543922 10.425627 43 H 11.040865 12.198990 12.304984 11.266974 10.007037 44 H 7.076611 8.228824 8.539811 7.771902 6.543431 45 H 5.409850 6.502993 6.797864 6.086237 4.904974 46 H 6.455256 7.444981 7.325309 6.172288 4.940610 47 H 6.782677 7.941591 8.097384 7.135815 5.821736 48 H 7.837330 8.942416 8.944927 7.838005 6.554860 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389457 1.382167 32 H 5.625827 5.612860 6.429518 7.189278 7.200354 33 H 3.166056 3.689832 4.094492 4.083599 3.606109 34 H 3.200411 3.617337 4.999666 5.880581 5.636090 35 H 2.762723 4.037450 4.989196 5.046316 4.094274 36 H 7.308980 8.318827 9.600980 10.029776 9.215780 37 H 8.331400 9.142318 10.508196 11.150983 10.504444 38 H 10.045909 10.629999 12.013154 12.838778 12.368829 39 H 8.148977 8.191591 9.476964 10.606781 10.581700 40 H 5.904877 6.139122 7.478043 8.484444 8.322721 41 H 2.145778 1.081263 2.143848 3.400156 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920623 4.975769 4.040424 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319645 3.649059 4.727778 5.433480 5.217282 47 H 4.007836 4.724259 5.633814 5.956962 5.404923 48 H 2.671944 3.194768 3.927324 4.236445 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434558 5.024679 4.982111 0.000000 35 H 2.827973 7.126649 4.779798 3.483580 0.000000 36 H 7.861006 8.796434 8.574164 5.230097 5.211524 37 H 9.129027 8.394182 9.261489 5.632509 6.806433 38 H 11.022685 9.124398 10.880900 7.017693 8.931502 39 H 9.437573 7.383445 9.494146 5.012735 8.081814 40 H 7.130702 6.480505 7.591361 2.756664 5.632994 41 H 3.363420 5.278908 4.253265 3.182833 4.521331 42 H 3.383811 7.967545 4.847943 6.933367 6.052482 43 H 2.132504 7.986096 4.103009 6.554081 4.562778 44 H 2.800205 5.158835 2.677561 3.644843 2.561064 45 H 4.099030 4.602617 3.783848 2.559411 3.028852 46 H 4.242169 7.415423 6.259532 2.653497 3.060122 47 H 4.428734 8.596357 6.840296 3.881567 2.514091 48 H 3.069376 7.887892 5.750522 3.754514 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708592 2.455946 0.000000 39 H 6.282693 4.951729 4.298251 0.000000 40 H 4.744374 4.292327 4.950966 2.470190 0.000000 41 H 8.221339 8.814935 10.099460 7.351546 5.456645 42 H 11.091042 12.233237 13.909934 11.582910 9.502783 43 H 9.723344 11.144984 13.113391 11.541187 9.239261 44 H 6.056129 7.087137 9.032615 8.286824 6.107871 45 H 4.864688 5.513070 7.318782 6.656128 4.598894 46 H 5.798932 6.885433 8.468942 6.399557 4.061851 47 H 5.351722 6.963075 8.869698 7.555499 5.164486 48 H 6.691919 8.110856 9.929631 8.105645 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478995 5.974883 4.514108 0.000000 45 H 4.571364 7.187004 6.069618 1.770111 0.000000 46 H 3.490869 6.387180 6.050630 4.763283 4.411682 47 H 4.893553 6.870051 5.983096 4.908908 4.829180 48 H 3.557992 5.131490 4.544769 4.417724 4.745067 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298973 0.0724514 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491354314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000017 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000357 0.000000592 0.000000309 2 9 -0.000000057 0.000001333 0.000000657 3 9 -0.000000599 0.000000431 0.000000091 4 8 -0.000000250 0.000000446 -0.000000557 5 7 0.000000577 -0.000001351 0.000000904 6 7 0.000000358 -0.000000425 0.000000028 7 7 0.000001443 -0.000000734 0.000000831 8 7 0.000000057 0.000000022 -0.000000484 9 7 -0.000000264 -0.000002234 -0.000000931 10 6 0.000001184 -0.000000147 -0.000000223 11 6 0.000000701 0.000000081 0.000000372 12 6 0.000001029 0.000001423 0.000000410 13 6 -0.000000133 -0.000000692 0.000000610 14 6 -0.000000135 0.000000985 -0.000000237 15 6 -0.000000929 0.000000401 -0.000000293 16 6 0.000000044 0.000000759 0.000000556 17 6 0.000000257 0.000000172 0.000000120 18 6 -0.000000415 0.000000030 0.000000178 19 6 -0.000000744 -0.000001582 -0.000001337 20 6 -0.000000323 -0.000000536 -0.000000678 21 6 -0.000000013 -0.000000666 -0.000000025 22 6 -0.000000666 -0.000000934 -0.000000410 23 6 0.000000055 -0.000001532 -0.000000733 24 6 -0.000000400 -0.000001165 -0.000000928 25 6 -0.000000552 -0.000000755 -0.000000555 26 6 0.000000544 0.000000565 0.000000089 27 6 -0.000000546 0.000000382 0.000000403 28 6 0.000000042 0.000000665 -0.000000515 29 6 -0.000000016 0.000000839 0.000000690 30 6 -0.000000109 0.000001198 0.000000656 31 6 0.000000561 0.000000914 -0.000000110 32 1 0.000000939 -0.000001343 0.000000218 33 1 0.000000902 0.000000236 0.000000623 34 1 -0.000000185 -0.000000218 0.000000021 35 1 0.000000108 0.000000740 0.000000567 36 1 -0.000000166 0.000000197 0.000000033 37 1 0.000000068 -0.000000545 -0.000000154 38 1 -0.000000098 -0.000001258 -0.000000542 39 1 -0.000000609 -0.000001307 -0.000000984 40 1 -0.000000427 -0.000000609 -0.000000598 41 1 -0.000000281 -0.000000004 -0.000000026 42 1 -0.000000003 0.000001097 0.000000347 43 1 0.000000289 0.000001456 0.000000762 44 1 0.000000702 0.000000301 0.000000831 45 1 0.000000422 -0.000000028 0.000000246 46 1 -0.000000694 0.000000630 -0.000000197 47 1 -0.000000656 0.000001160 -0.000000055 48 1 -0.000000661 0.000001008 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000773 RMS 0.000000170 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 19 99 DE= 2.77D-11 DEPred=-4.13D-11 R=-6.72D-01 Trust test=-6.72D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00279 0.00300 0.00471 0.00670 Eigenvalues --- 0.00861 0.01037 0.01306 0.01555 0.01659 Eigenvalues --- 0.01854 0.01987 0.02120 0.02126 0.02140 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02237 Eigenvalues --- 0.02239 0.02245 0.02264 0.02271 0.02286 Eigenvalues --- 0.02297 0.02304 0.02323 0.02353 0.02484 Eigenvalues --- 0.02529 0.02921 0.03105 0.03504 0.04394 Eigenvalues --- 0.04861 0.05011 0.05172 0.05462 0.05545 Eigenvalues --- 0.05612 0.05993 0.06747 0.07157 0.07432 Eigenvalues --- 0.07676 0.08566 0.08578 0.09592 0.12776 Eigenvalues --- 0.15026 0.15575 0.15813 0.15977 0.15985 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16097 0.16252 0.17366 0.17606 Eigenvalues --- 0.18925 0.19510 0.21560 0.22014 0.22042 Eigenvalues --- 0.22705 0.23099 0.23351 0.23478 0.23712 Eigenvalues --- 0.24124 0.24610 0.24912 0.25002 0.25045 Eigenvalues --- 0.25290 0.25772 0.25815 0.26699 0.27344 Eigenvalues --- 0.28468 0.29521 0.29672 0.30549 0.31483 Eigenvalues --- 0.33102 0.33629 0.34240 0.34548 0.34661 Eigenvalues --- 0.34712 0.34953 0.35029 0.35411 0.35493 Eigenvalues --- 0.35541 0.35573 0.35602 0.35625 0.35742 Eigenvalues --- 0.35967 0.36032 0.36120 0.36376 0.37810 Eigenvalues --- 0.39491 0.40492 0.40999 0.42778 0.42825 Eigenvalues --- 0.43525 0.45339 0.45844 0.46120 0.46962 Eigenvalues --- 0.47210 0.47476 0.47501 0.47946 0.48251 Eigenvalues --- 0.48597 0.49369 0.50654 0.51579 0.52467 Eigenvalues --- 0.52867 0.53911 0.54925 0.56177 0.60112 Eigenvalues --- 0.67228 0.68296 1.31031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.34589947D-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= 2.41138736D-03 Quartic linear search produced a step of -0.64961. 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 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 -0.00000 0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 -0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 -0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89022 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 0.00000 -0.00000 0.00000 -0.00000 2.14209 A41 2.15740 -0.00000 0.00000 -0.00000 0.00000 2.15740 A42 1.92820 -0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 -0.00000 0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07674 0.00000 -0.00000 0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A53 2.07745 0.00000 -0.00000 0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 -0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 -0.00000 0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 0.00000 2.09435 A59 2.09563 0.00000 -0.00000 0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 -0.00000 0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 -0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 -0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 -0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 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0.00000 3.11833 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 -0.00000 -0.00000 -3.11622 D13 0.03449 0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 0.00000 -0.00000 0.00000 0.00000 -1.55881 D15 2.58204 0.00000 -0.00000 0.00000 0.00000 2.58204 D16 0.54245 -0.00000 -0.00000 0.00000 0.00000 0.54245 D17 1.55322 0.00000 -0.00000 0.00001 0.00001 1.55323 D18 -0.58911 0.00000 -0.00000 0.00001 0.00001 -0.58911 D19 -2.62870 -0.00000 -0.00000 0.00001 0.00001 -2.62870 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 -0.00000 -0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12025 0.00000 0.00001 0.00000 0.00001 -3.12024 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0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.136644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.926467 6.673808 2 9 0 -1.988855 10.819383 2.821658 3 9 0 2.368168 9.375484 -0.054381 4 8 0 1.084424 8.418284 4.470445 5 7 0 1.125768 11.197774 5.089100 6 7 0 2.143733 10.918717 5.934763 7 7 0 2.701407 12.623979 4.566405 8 7 0 -0.492432 7.381499 6.490009 9 7 0 3.769451 4.254607 11.989860 10 6 0 3.060344 11.797223 5.582690 11 6 0 1.479425 12.213742 4.284217 12 6 0 -0.101784 10.427971 5.116082 13 6 0 -0.055046 9.191350 4.179927 14 6 0 -1.351264 8.339411 4.374023 15 6 0 -1.369218 7.118133 3.444050 16 6 0 -1.478476 7.879649 5.803467 17 6 0 -2.193893 7.228600 8.034238 18 6 0 -0.874592 7.012639 7.765509 19 6 0 2.985442 4.722371 11.278432 20 6 0 0.120968 6.429657 8.682228 21 6 0 -0.114466 6.371229 10.060161 22 6 0 0.818244 5.809909 10.914100 23 6 0 2.013884 5.301681 10.397121 24 6 0 2.264359 5.361634 9.023621 25 6 0 1.322390 5.922132 8.177879 26 6 0 0.070077 9.649266 2.730205 27 6 0 1.179249 9.294626 1.966541 28 6 0 1.283844 9.733945 0.658684 29 6 0 0.321200 10.524490 0.058036 30 6 0 -0.790604 10.885523 0.808417 31 6 0 -0.892529 10.445708 2.114770 32 1 0 4.019137 11.848669 6.079451 33 1 0 0.823837 12.619200 3.527239 34 1 0 0.912129 7.972873 5.323135 35 1 0 -2.207678 8.975045 4.140849 36 1 0 -2.744162 7.002795 8.934846 37 1 0 -1.027529 6.782010 10.475313 38 1 0 0.628923 5.770729 11.980352 39 1 0 3.191581 4.967384 8.624403 40 1 0 1.511096 5.963227 7.112418 41 1 0 1.954136 8.677057 2.399311 42 1 0 0.441639 10.846915 -0.968930 43 1 0 -1.578961 11.502541 0.394453 44 1 0 -0.929825 11.080975 4.841714 45 1 0 -0.239758 10.104725 6.147101 46 1 0 -0.487234 6.499173 3.616944 47 1 0 -2.260328 6.514484 3.627488 48 1 0 -1.377463 7.428130 2.397814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917993 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647681 4.234243 4.799820 0.000000 5 N 5.482210 3.871092 5.596400 2.847808 0.000000 6 N 5.977717 5.174899 6.188843 3.085211 1.352506 7 N 7.665818 5.319706 5.658218 4.506852 2.188586 8 N 2.551354 5.245487 7.415393 2.764062 4.375509 9 N 9.341984 12.661371 13.162473 9.004842 10.139878 10 C 7.255089 5.837284 6.174180 4.069224 2.084599 11 C 6.630276 4.014011 5.260134 3.820499 1.343540 12 C 4.117928 2.996435 5.825983 2.421318 1.449209 13 C 4.045209 2.869670 4.882134 1.407275 2.499332 14 C 2.847137 2.994432 5.875234 2.438871 3.849320 15 C 3.697742 3.804021 5.594882 2.960445 5.057136 16 C 1.734534 4.218258 7.165791 2.938628 4.278126 17 C 1.718370 6.332989 9.531383 4.986314 5.953850 18 C 2.540022 6.338339 8.789152 4.083017 5.355368 19 C 8.187359 11.551373 12.266423 7.976361 9.148610 20 C 3.984786 7.620192 9.489791 4.756259 6.054349 21 C 4.699644 8.700306 10.839417 6.072289 7.038833 22 C 6.072253 9.922814 11.637145 6.956663 7.940673 23 C 6.758154 10.190908 11.222980 6.760370 7.982967 24 C 6.291547 9.291997 9.926323 5.609525 7.130034 25 C 4.977344 7.977250 8.988292 4.475765 6.116504 26 C 5.273664 2.369966 3.620786 2.360646 3.012764 27 C 6.427591 3.618425 2.346101 2.654525 3.657214 28 C 7.590323 4.070281 1.346371 4.037357 4.668658 29 C 7.836049 3.613990 2.350091 4.948532 5.139285 30 C 6.924163 2.343784 3.605895 4.797233 4.700450 31 C 5.610800 1.356928 4.059894 3.683476 3.672297 32 H 8.043538 6.911485 6.816615 4.792597 3.126666 33 H 6.810103 3.412979 5.072934 4.313379 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240432 35 H 2.847626 2.278098 6.220825 3.355078 4.117228 36 H 2.453610 7.246234 10.609984 6.049178 6.882149 37 H 4.423350 8.706490 11.363596 6.572380 7.290196 38 H 6.768853 10.780693 12.682824 7.975947 8.785729 39 H 7.115208 9.734201 9.768861 5.796912 7.455449 40 H 4.919322 7.364953 7.983801 3.631718 5.625191 41 H 6.569767 4.507229 2.584536 2.261185 3.778250 42 H 8.867648 4.502956 2.590950 5.991512 6.106624 43 H 7.360451 2.554612 4.506179 5.763676 5.426615 44 H 4.183657 2.295779 6.144689 3.359310 2.073718 45 H 3.538481 3.824741 6.766937 2.721896 2.044207 46 H 4.193577 4.642366 5.468556 2.623272 5.181301 47 H 3.433509 4.388076 6.569966 3.939847 5.961138 48 H 4.592881 3.471893 4.882130 3.367060 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446299 6.433076 0.000000 9 N 9.149728 11.238096 7.628201 0.000000 10 C 1.317537 1.358380 5.739692 9.921982 0.000000 11 C 2.200613 1.319532 5.666067 11.312338 2.087780 12 C 2.439962 3.603120 3.364711 10.017271 3.477301 13 C 3.301193 4.419315 2.967044 9.999663 4.296973 14 C 4.615596 5.900735 2.476406 10.045313 5.734076 15 C 5.743598 6.938589 3.180563 10.374804 6.788865 16 C 4.730071 6.442857 1.300684 8.885558 5.999751 17 C 6.069576 8.068454 2.302822 7.749391 7.381694 18 C 5.264918 7.383033 1.381667 6.857042 6.568155 19 C 8.225447 10.371470 6.488109 1.157412 9.082985 20 C 5.638422 7.871994 2.467404 5.383559 6.859871 21 C 6.542019 8.786773 3.729542 4.825831 7.718068 22 C 7.256076 9.501110 4.874458 3.505118 8.324595 23 C 7.174998 9.385414 5.086530 2.591370 8.152662 24 C 6.358991 8.532259 4.254285 3.505622 7.341009 25 C 5.538234 7.736872 2.876149 4.827002 6.653735 26 C 4.022530 4.375437 4.426659 11.337060 4.657477 27 C 4.394848 4.490084 5.188096 11.514246 4.783100 28 C 5.475409 5.062812 6.534027 12.829534 5.626625 29 C 6.165465 5.513496 7.204906 13.912954 6.296393 30 C 5.906849 5.416535 6.681885 13.776350 6.201184 31 C 4.902548 4.865363 5.356508 12.553135 5.429390 32 H 2.098305 2.151006 6.362265 9.626269 1.081065 33 H 3.229542 2.145963 6.159878 12.258018 3.146822 34 H 3.250989 5.040530 1.919404 8.150768 4.394070 35 H 5.092226 6.131471 3.316627 10.936891 6.147817 36 H 6.944527 8.962991 3.345285 7.701480 8.241103 37 H 6.912730 9.107621 4.065509 5.629621 8.111771 38 H 8.083661 10.306737 5.830599 3.487353 9.119239 39 H 6.614417 8.679347 4.894439 3.488307 7.477697 40 H 5.132638 7.229429 2.532392 5.639946 6.227017 41 H 4.190514 4.564308 4.939431 10.715972 4.592716 42 H 7.110784 6.237342 8.277522 14.915196 7.119299 43 H 6.700323 6.081477 7.437697 14.683035 6.966189 44 H 3.266166 3.955060 4.073612 10.944336 4.121105 45 H 2.527587 4.182785 2.756337 9.188878 3.751503 46 H 5.641510 6.970090 3.005500 9.657286 6.672241 47 H 6.642028 7.926305 3.474363 10.554362 7.748529 48 H 6.090405 6.952469 4.187066 11.338841 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799094 2.544393 1.563219 0.000000 15 C 5.897956 3.918816 2.562575 1.535152 0.000000 16 C 5.462752 2.976865 2.526380 1.506942 2.481671 17 C 7.239307 4.809213 4.825222 3.916771 4.664988 18 C 6.686723 4.391035 4.274908 3.672835 4.350953 19 C 10.358947 8.947592 8.922170 8.919690 9.277946 20 C 7.392127 5.362232 5.284756 4.937130 5.489368 21 C 8.368809 6.395407 6.521791 6.142929 6.775337 22 C 9.241298 7.469268 7.585899 7.340146 7.892913 23 C 9.242826 7.657955 7.619941 7.538550 7.942926 24 C 8.368361 6.821676 6.596040 6.599898 6.886203 25 C 7.400650 5.630760 5.344973 5.240323 5.575331 26 C 3.313269 2.515617 1.525463 2.537334 2.997963 27 C 3.739381 3.584010 2.536381 3.621036 3.662628 28 C 4.396833 4.719114 3.806072 4.763639 4.651825 29 C 4.696346 5.076619 4.348426 5.118540 5.091746 30 C 4.358714 4.386321 3.844262 4.417077 4.634068 31 C 3.668598 3.103783 2.557277 3.122683 3.614827 32 H 3.131498 4.464129 5.221925 6.638116 7.639220 33 H 1.080373 2.860538 3.598416 4.874906 5.922682 34 H 4.402970 2.664282 1.930554 2.481554 3.076701 35 H 4.909627 2.738041 2.163825 1.091717 2.153292 36 H 8.162169 5.770352 5.884758 4.952557 5.661503 37 H 8.609193 6.547625 6.810472 6.305239 7.047580 38 H 10.073046 8.327187 8.544887 8.268948 8.869978 39 H 8.618492 7.278227 6.938000 7.076280 7.229292 40 H 6.860660 5.149823 4.633906 4.619324 4.804887 41 H 4.035637 3.830581 2.733478 3.865121 3.816596 42 H 5.526370 6.123577 5.431235 6.168405 6.054536 43 H 4.998980 5.062661 4.689747 5.088636 5.344817 44 H 2.720009 1.089653 2.184922 2.812920 4.225003 45 H 3.297556 1.089277 2.176728 2.737807 4.183527 46 H 6.080239 4.222730 2.784161 2.169376 1.091283 47 H 6.848255 4.710691 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254434 5.761813 10.288140 6.767204 27 C 4.877260 7.243169 6.561536 10.529918 7.377565 28 C 6.126795 8.530545 7.910203 11.865511 8.754876 29 C 6.576016 8.989348 8.553839 12.909689 9.549054 30 C 5.870176 8.219172 7.962877 12.722586 9.092998 31 C 4.531498 6.861737 6.611893 11.479022 7.764493 32 H 6.786239 7.985485 7.083683 8.881557 7.164905 33 H 5.739791 7.647111 7.230569 11.274460 8.085690 34 H 2.440165 4.189439 3.174841 7.094361 3.780339 35 H 2.120359 4.267170 4.332010 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820199 2.742024 2.723898 4.581599 2.158321 38 H 6.858760 5.066113 4.644115 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784649 4.022172 2.686875 4.590108 2.148096 41 H 4.899690 7.145388 6.290315 9.774555 6.919997 42 H 7.639166 10.054614 9.629359 13.927629 10.618843 43 H 6.510980 8.775592 8.659551 13.611226 9.864640 44 H 3.387399 5.160510 5.010288 9.858626 6.122783 45 H 2.569722 3.956265 3.547289 8.105690 4.479187 46 H 2.769325 4.791371 4.198129 8.597378 5.102141 47 H 2.685117 4.464731 4.392225 9.448107 5.588216 48 H 3.436938 5.698741 5.407186 10.257751 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031677 9.070642 9.025602 7.925008 6.718405 27 C 8.702105 9.608974 9.365624 8.151581 7.069295 28 C 10.082207 10.990377 10.724508 9.489504 8.430285 29 C 10.838906 11.846031 11.706391 10.526760 9.387009 30 C 10.316529 11.422569 11.444986 10.360296 9.132851 31 C 8.963035 10.091857 10.173770 9.140349 7.882252 32 H 7.933162 8.371748 8.094836 7.336825 6.841030 33 H 9.088268 10.046501 10.107303 9.217244 8.168705 34 H 5.104760 5.995508 5.839047 4.726595 3.538845 35 H 6.797032 8.065433 8.393815 7.543031 6.170840 36 H 2.929250 4.246311 5.260326 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263448 9.056070 8.681112 7.414159 6.432773 42 H 11.915614 12.911996 12.743967 11.543902 10.425609 43 H 11.040879 12.199000 12.304981 11.266960 10.007024 44 H 7.076631 8.228836 8.539802 7.771874 6.543404 45 H 5.409873 6.503007 6.797854 6.086205 4.904942 46 H 6.455259 7.444988 7.325325 6.172311 4.940632 47 H 6.782664 7.941583 8.097390 7.135833 5.821753 48 H 7.837331 8.942421 8.944939 7.838022 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612854 6.429511 7.189272 7.200352 33 H 3.166059 3.689837 4.094498 4.083605 3.606114 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989200 5.046322 4.094280 36 H 7.308989 8.318830 9.600983 10.029783 9.215792 37 H 8.331422 9.142336 10.508214 11.151004 10.504467 38 H 10.045923 10.630010 12.013166 12.838791 12.368845 39 H 8.148949 8.191558 9.476932 10.606751 10.581673 40 H 5.904846 6.139087 7.478010 8.484414 8.322695 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988215 4.920626 4.975773 4.040430 45 H 3.461014 4.488533 5.708026 6.129240 5.423525 46 H 3.319636 3.649048 4.727765 5.433467 5.217272 47 H 4.007838 4.724259 5.633815 5.956964 5.404927 48 H 2.671947 3.194774 3.927328 4.236445 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108867 4.161423 0.000000 34 H 4.434558 5.024669 4.982107 0.000000 35 H 2.827978 7.126648 4.779798 3.483582 0.000000 36 H 7.861020 8.796476 8.574196 5.230103 5.211525 37 H 9.129052 8.394252 9.261538 5.632528 6.806437 38 H 11.022702 9.124447 10.880932 7.017705 8.931504 39 H 9.437548 7.383340 9.494082 5.012708 8.081807 40 H 7.130675 6.480410 7.591298 2.756623 5.632987 41 H 3.363420 5.278900 4.253269 3.182828 4.521332 42 H 3.383811 7.967539 4.847949 6.933365 6.052488 43 H 2.132504 7.986095 4.103013 6.554082 4.562784 44 H 2.800211 5.158834 2.677557 3.644840 2.561067 45 H 4.099033 4.602619 3.783846 2.559405 3.028851 46 H 4.242161 7.415418 6.259528 2.653507 3.060121 47 H 4.428737 8.596356 6.840299 3.881572 2.514094 48 H 3.069373 7.887897 5.750525 3.754528 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814949 10.099469 7.351511 5.456604 42 H 11.091049 12.233258 13.909947 11.582879 9.502753 43 H 9.723360 11.145009 13.113408 11.541162 9.239237 44 H 6.056162 7.087177 9.032639 8.286780 6.107825 45 H 4.864724 5.513116 7.318808 6.656079 4.598840 46 H 5.798918 6.885430 8.468945 6.399586 4.061884 47 H 5.351691 6.963051 8.869684 7.555527 5.164519 48 H 6.691903 8.110852 9.929632 8.105667 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974887 4.514114 0.000000 45 H 4.571360 7.187005 6.069622 1.770110 0.000000 46 H 3.490859 6.387167 6.050620 4.763282 4.411683 47 H 4.893551 6.870053 5.983100 4.908913 4.829181 48 H 3.558001 5.131490 4.544764 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724516 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4488856352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000018 0.000014 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000012 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 884. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 884. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2367 79. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000193 0.000000747 0.000000294 2 9 0.000000372 0.000001154 0.000000665 3 9 -0.000000347 0.000000375 -0.000000103 4 8 -0.000000111 -0.000000040 -0.000000135 5 7 0.000000738 -0.000000182 0.000000450 6 7 0.000000640 -0.000000596 0.000000207 7 7 0.000001203 -0.000000504 0.000000444 8 7 -0.000000259 0.000000129 -0.000000051 9 7 -0.000000446 -0.000002110 -0.000001114 10 6 0.000000923 -0.000000753 0.000000209 11 6 0.000000793 -0.000000217 0.000000565 12 6 0.000000587 0.000000254 0.000000377 13 6 -0.000000057 0.000000302 0.000000153 14 6 -0.000000132 0.000000788 0.000000107 15 6 -0.000000644 0.000000812 -0.000000068 16 6 0.000000125 0.000000291 0.000000205 17 6 -0.000000006 0.000000187 0.000000044 18 6 -0.000000142 -0.000000037 -0.000000190 19 6 -0.000000450 -0.000001792 -0.000001006 20 6 -0.000000253 -0.000000513 -0.000000380 21 6 -0.000000086 -0.000000681 -0.000000363 22 6 -0.000000190 -0.000001094 -0.000000524 23 6 -0.000000316 -0.000001352 -0.000000756 24 6 -0.000000483 -0.000001162 -0.000000790 25 6 -0.000000502 -0.000000738 -0.000000553 26 6 0.000000029 0.000000564 0.000000202 27 6 -0.000000176 0.000000362 0.000000054 28 6 -0.000000279 0.000000611 0.000000111 29 6 -0.000000020 0.000000953 0.000000373 30 6 0.000000142 0.000001136 0.000000579 31 6 0.000000156 0.000000946 0.000000421 32 1 0.000001012 -0.000001167 0.000000172 33 1 0.000000942 0.000000231 0.000000659 34 1 -0.000000205 -0.000000163 -0.000000132 35 1 -0.000000022 0.000000949 0.000000364 36 1 -0.000000061 0.000000259 0.000000085 37 1 0.000000070 -0.000000509 -0.000000152 38 1 -0.000000047 -0.000001237 -0.000000515 39 1 -0.000000647 -0.000001353 -0.000000948 40 1 -0.000000525 -0.000000622 -0.000000577 41 1 -0.000000308 0.000000066 -0.000000161 42 1 -0.000000067 0.000001106 0.000000397 43 1 0.000000282 0.000001442 0.000000747 44 1 0.000000646 0.000000468 0.000000599 45 1 0.000000520 0.000000028 0.000000337 46 1 -0.000000769 0.000000561 -0.000000243 47 1 -0.000000781 0.000001069 -0.000000058 48 1 -0.000000655 0.000001033 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000040 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 19 100 DE= -7.73D-11 DEPred=-5.14D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00291 0.00311 0.00474 0.00623 Eigenvalues --- 0.00860 0.01034 0.01297 0.01551 0.01658 Eigenvalues --- 0.01854 0.01987 0.02099 0.02126 0.02139 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02237 Eigenvalues --- 0.02239 0.02244 0.02264 0.02271 0.02286 Eigenvalues --- 0.02296 0.02303 0.02322 0.02355 0.02482 Eigenvalues --- 0.02528 0.02921 0.03082 0.03507 0.04391 Eigenvalues --- 0.04867 0.04990 0.05175 0.05457 0.05552 Eigenvalues --- 0.05615 0.05989 0.06746 0.07171 0.07399 Eigenvalues --- 0.07774 0.08562 0.08621 0.09586 0.12769 Eigenvalues --- 0.15120 0.15532 0.15832 0.15979 0.15986 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16097 0.16271 0.17374 0.17678 Eigenvalues --- 0.18935 0.19512 0.21520 0.22004 0.22040 Eigenvalues --- 0.22727 0.23087 0.23322 0.23469 0.23710 Eigenvalues --- 0.24127 0.24609 0.24912 0.25003 0.25059 Eigenvalues --- 0.25321 0.25672 0.25816 0.26793 0.27446 Eigenvalues --- 0.28501 0.29529 0.29705 0.30536 0.31485 Eigenvalues --- 0.33120 0.33621 0.34213 0.34539 0.34667 Eigenvalues --- 0.34709 0.34958 0.35039 0.35386 0.35493 Eigenvalues --- 0.35539 0.35572 0.35603 0.35627 0.35747 Eigenvalues --- 0.35973 0.36034 0.36119 0.36379 0.37752 Eigenvalues --- 0.39525 0.40615 0.40989 0.42775 0.42817 Eigenvalues --- 0.43518 0.45292 0.45905 0.46122 0.46969 Eigenvalues --- 0.47175 0.47441 0.47498 0.47893 0.48275 Eigenvalues --- 0.48597 0.49378 0.50587 0.51683 0.52522 Eigenvalues --- 0.52858 0.53915 0.54999 0.56200 0.60083 Eigenvalues --- 0.67333 0.68200 1.31059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.07912270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37808339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.222834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926428 6.673793 2 9 0 -1.988850 10.819400 2.821669 3 9 0 2.368152 9.375479 -0.054391 4 8 0 1.084418 8.418272 4.470436 5 7 0 1.125781 11.197758 5.089106 6 7 0 2.143743 10.918690 5.934769 7 7 0 2.701434 12.623946 4.566410 8 7 0 -0.492433 7.381503 6.490009 9 7 0 3.769466 4.254661 11.989876 10 6 0 3.060362 11.797187 5.582696 11 6 0 1.479448 12.213721 4.284222 12 6 0 -0.101777 10.427964 5.116085 13 6 0 -0.055049 9.191346 4.179925 14 6 0 -1.351270 8.339414 4.374021 15 6 0 -1.369236 7.118141 3.444040 16 6 0 -1.478481 7.879642 5.803462 17 6 0 -2.193904 7.228564 8.034223 18 6 0 -0.874597 7.012628 7.765503 19 6 0 2.985453 4.722413 11.278444 20 6 0 0.120966 6.429658 8.682226 21 6 0 -0.114478 6.371216 10.060156 22 6 0 0.818235 5.809908 10.914100 23 6 0 2.013890 5.301709 10.397129 24 6 0 2.264376 5.361676 9.023631 25 6 0 1.322403 5.922161 8.177885 26 6 0 0.070073 9.649267 2.730204 27 6 0 1.179240 9.294621 1.966534 28 6 0 1.283833 9.733946 0.658679 29 6 0 0.321194 10.524501 0.058038 30 6 0 -0.790605 10.885540 0.808424 31 6 0 -0.892529 10.445720 2.114776 32 1 0 4.019156 11.848623 6.079457 33 1 0 0.823865 12.619186 3.527244 34 1 0 0.912125 7.972866 5.323129 35 1 0 -2.207681 8.975054 4.140855 36 1 0 -2.744175 7.002744 8.934826 37 1 0 -1.027553 6.781975 10.475303 38 1 0 0.628906 5.770717 11.980350 39 1 0 3.191610 4.967449 8.624418 40 1 0 1.511118 5.963268 7.112426 41 1 0 1.954123 8.677044 2.399299 42 1 0 0.441632 10.846930 -0.968926 43 1 0 -1.578958 11.502566 0.394466 44 1 0 -0.929814 11.080975 4.841720 45 1 0 -0.239753 10.104715 6.147102 46 1 0 -0.487255 6.499175 3.616927 47 1 0 -2.260349 6.514497 3.627479 48 1 0 -1.377484 7.428145 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482236 3.871091 5.596404 2.847807 0.000000 6 N 5.977739 5.174898 6.188852 3.085211 1.352506 7 N 7.665845 5.319706 5.658217 4.506844 2.188586 8 N 2.551354 5.245485 7.415393 2.764059 4.375494 9 N 9.341984 12.661359 13.162477 9.004839 10.139837 10 C 7.255112 5.837284 6.174186 4.069219 2.084599 11 C 6.630304 4.014011 5.260131 3.820492 1.343540 12 C 4.117954 2.996433 5.825984 2.421318 1.449209 13 C 4.045219 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875233 2.438870 3.849319 15 C 3.697725 3.804022 5.594878 2.960447 5.057135 16 C 1.734535 4.218263 7.165790 2.938627 4.278127 17 C 1.718370 6.332998 9.531383 4.986319 5.953866 18 C 2.540022 6.338341 8.789153 4.083019 5.355364 19 C 8.187359 11.551363 12.266427 7.976358 9.148573 20 C 3.984786 7.620189 9.489793 4.756259 6.054332 21 C 4.699643 8.700305 10.839424 6.072295 7.038828 22 C 6.072252 9.922810 11.637152 6.956667 7.940659 23 C 6.758154 10.190899 11.222983 6.760368 7.982934 24 C 6.291547 9.291986 9.926321 5.609516 7.129988 25 C 4.977345 7.977242 8.988290 4.475755 6.116464 26 C 5.273671 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654525 3.657217 28 C 7.590325 4.070281 1.346371 4.037357 4.668662 29 C 7.836053 3.613990 2.350091 4.948532 5.139287 30 C 6.924172 2.343784 3.605895 4.797233 4.700452 31 C 5.610810 1.356928 4.059894 3.683476 3.672298 32 H 8.043560 6.911484 6.816623 4.792593 3.126666 33 H 6.810132 3.412979 5.072924 4.313371 2.133313 34 H 4.118317 4.772390 5.745002 0.977321 3.240423 35 H 2.847627 2.278102 6.220826 3.355077 4.117227 36 H 2.453610 7.246245 10.609985 6.049184 6.882170 37 H 4.423348 8.706492 11.363605 6.572391 7.290206 38 H 6.768851 10.780690 12.682834 7.975955 8.785722 39 H 7.115209 9.734187 9.768856 5.796897 7.455390 40 H 4.919324 7.364943 7.983793 3.631698 5.625139 41 H 6.569767 4.507229 2.584536 2.261185 3.778254 42 H 8.867652 4.502956 2.590950 5.991511 6.106627 43 H 7.360461 2.554612 4.506179 5.763676 5.426616 44 H 4.183689 2.295776 6.144688 3.359310 2.073718 45 H 3.538509 3.824738 6.766939 2.721898 2.044207 46 H 4.193559 4.642366 5.468550 2.623274 5.181300 47 H 3.433481 4.388078 6.569962 3.939848 5.961137 48 H 4.592865 3.471893 4.882127 3.367062 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433057 0.000000 9 N 9.149676 11.238037 7.628202 0.000000 10 C 1.317537 1.358380 5.739672 9.921919 0.000000 11 C 2.200613 1.319532 5.666051 11.312290 2.087780 12 C 2.439962 3.603120 3.364700 10.017245 3.477301 13 C 3.301194 4.419311 2.967040 9.999655 4.296971 14 C 4.615594 5.900732 2.476408 10.045316 5.734073 15 C 5.743598 6.938585 3.180576 10.374829 6.788863 16 C 4.730069 6.442857 1.300684 8.885558 5.999749 17 C 6.069589 8.068470 2.302822 7.749391 7.381708 18 C 5.264910 7.383027 1.381667 6.857042 6.568147 19 C 8.225399 10.371417 6.488110 1.157412 9.082929 20 C 5.638400 7.871973 2.467404 5.383559 6.859847 21 C 6.542011 8.786765 3.729542 4.825831 7.718059 22 C 7.256057 9.501090 4.874458 3.505118 8.324573 23 C 7.174956 9.385369 5.086530 2.591370 8.152614 24 C 6.358932 8.532198 4.254285 3.505622 7.340942 25 C 5.538183 7.736821 2.876150 4.827002 6.653678 26 C 4.022533 4.375435 4.426657 11.337054 4.657478 27 C 4.394855 4.490082 5.188095 11.514245 4.783104 28 C 5.475416 5.062811 6.534027 12.829534 5.626630 29 C 6.165471 5.513495 7.204906 13.912952 6.296397 30 C 5.906852 5.416535 6.681884 13.776344 6.201187 31 C 4.902550 4.865363 5.356506 12.553127 5.429391 32 H 2.098305 2.151006 6.362244 9.626196 1.081065 33 H 3.229542 2.145963 6.159865 12.257976 3.146822 34 H 3.250979 5.040515 1.919402 8.150764 4.394056 35 H 5.092223 6.131470 3.316625 10.936888 6.147815 36 H 6.944546 8.963014 3.345285 7.701480 8.241123 37 H 6.912741 9.107634 4.065509 5.629621 8.111783 38 H 8.083651 10.306727 5.830599 3.487353 9.119227 39 H 6.614342 8.679266 4.894440 3.488307 7.477608 40 H 5.132572 7.229362 2.532393 5.639946 6.226945 41 H 4.190522 4.564305 4.939430 10.715974 4.592720 42 H 7.110790 6.237342 8.277522 14.915195 7.119304 43 H 6.700326 6.081478 7.437697 14.683027 6.966191 44 H 3.266166 3.955062 4.073604 10.944310 4.121105 45 H 2.527586 4.182785 2.756323 9.188850 3.751503 46 H 5.641511 6.970084 3.005516 9.657318 6.672238 47 H 6.642027 7.926301 3.474378 10.554393 7.748526 48 H 6.090406 6.952465 4.187077 11.338866 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526381 1.506942 2.481671 17 C 7.239324 4.809229 4.825228 3.916771 4.664981 18 C 6.686719 4.391035 4.274909 3.672836 4.350958 19 C 10.358904 8.947568 8.922163 8.919692 9.277969 20 C 7.392110 5.362222 5.284753 4.937132 5.489381 21 C 8.368804 6.395405 6.521794 6.142930 6.775345 22 C 9.241282 7.469259 7.585899 7.340148 7.892926 23 C 9.242790 7.657935 7.619935 7.538553 7.942947 24 C 8.368311 6.821647 6.596029 6.599901 6.886228 25 C 7.400608 5.630734 5.344963 5.240326 5.575354 26 C 3.313266 2.515617 1.525463 2.537334 2.997961 27 C 3.739378 3.584012 2.536381 3.621035 3.662624 28 C 4.396830 4.719115 3.806072 4.763638 4.651821 29 C 4.696344 5.076619 4.348426 5.118540 5.091744 30 C 4.358713 4.386320 3.844262 4.417079 4.634067 31 C 3.668597 3.103782 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221924 6.638112 7.639218 33 H 1.080373 2.860538 3.598412 4.874904 5.922677 34 H 4.402957 2.664277 1.930553 2.481556 3.076709 35 H 4.909627 2.738039 2.163824 1.091717 2.153292 36 H 8.162192 5.770371 5.884766 4.952556 5.661493 37 H 8.609205 6.547635 6.810479 6.305240 7.047582 38 H 10.073039 8.327183 8.544889 8.268950 8.869989 39 H 8.618426 7.278189 6.937984 7.076283 7.229323 40 H 6.860605 5.149788 4.633889 4.619328 4.804917 41 H 4.035633 3.830583 2.733478 3.865118 3.816592 42 H 5.526368 6.123576 5.431235 6.168405 6.054534 43 H 4.998979 5.062659 4.689748 5.088638 5.344817 44 H 2.720011 1.089653 2.184922 2.812921 4.225003 45 H 3.297557 1.089277 2.176728 2.737805 4.183527 46 H 6.080233 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254439 5.761814 10.288136 6.767203 27 C 4.877259 7.243172 6.561537 10.529917 7.377565 28 C 6.126794 8.530547 7.910204 11.865512 8.754877 29 C 6.576018 8.989352 8.553840 12.909687 9.549055 30 C 5.870179 8.219178 7.962879 12.722581 9.092997 31 C 4.531501 6.861743 6.611895 11.479016 7.764491 32 H 6.786235 7.985497 7.083672 8.881491 7.164877 33 H 5.739794 7.647129 7.230567 11.274422 8.085676 34 H 2.440166 4.189443 3.174842 7.094358 3.780338 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644114 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774557 6.919998 42 H 7.639167 10.054617 9.629360 13.927628 10.618844 43 H 6.510984 8.775599 8.659552 13.611220 9.864639 44 H 3.387405 5.160530 5.010290 9.858602 6.122775 45 H 2.569725 3.956283 3.547288 8.105664 4.479175 46 H 2.769324 4.791364 4.198137 8.597408 5.102159 47 H 2.685115 4.464718 4.392230 9.448136 5.588231 48 H 3.436938 5.698734 5.407191 10.257774 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070643 9.025598 7.925000 6.718398 27 C 8.702110 9.608979 9.365624 8.151576 7.069290 28 C 10.082212 10.990382 10.724509 9.489500 8.430281 29 C 10.838910 11.846034 11.706390 10.526755 9.387005 30 C 10.316531 11.422569 11.444982 10.360290 9.132846 31 C 8.963036 10.091856 10.173765 9.140341 7.882246 32 H 7.933151 8.371722 8.094780 7.336749 6.840967 33 H 9.088265 10.046488 10.107272 9.217201 8.168668 34 H 5.104765 5.995512 5.839045 4.726586 3.538835 35 H 6.797029 8.065430 8.393813 7.543030 6.170840 36 H 2.929249 4.246309 5.260326 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263455 9.056077 8.681114 7.414155 6.432768 42 H 11.915617 12.911999 12.743966 11.543899 10.425606 43 H 11.040880 12.198999 12.304976 11.266953 10.007019 44 H 7.076629 8.228828 8.539782 7.771847 6.543381 45 H 5.409871 6.502997 6.797830 6.086172 4.904912 46 H 6.455273 7.445007 7.325353 6.172344 4.940663 47 H 6.782671 7.941597 8.097415 7.135867 5.821784 48 H 7.837339 8.942434 8.944960 7.838048 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612859 6.429517 7.189278 7.200355 33 H 3.166053 3.689828 4.094489 4.083598 3.606109 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094283 36 H 7.308995 8.318832 9.600985 10.029787 9.215799 37 H 8.331429 9.142345 10.508223 11.151011 10.504472 38 H 10.045927 10.630017 12.013173 12.838796 12.368846 39 H 8.148937 8.191549 9.476925 10.606743 10.581663 40 H 5.904834 6.139076 7.478002 8.484407 8.322687 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319634 3.649043 4.727760 5.433464 5.217269 47 H 4.007836 4.724256 5.633813 5.956963 5.404927 48 H 2.671946 3.194772 3.927326 4.236443 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024656 4.982096 0.000000 35 H 2.827981 7.126646 4.779800 3.483582 0.000000 36 H 7.861028 8.796494 8.574221 5.230108 5.211525 37 H 9.129057 8.394263 9.261550 5.632537 6.806434 38 H 11.022702 9.124433 10.880925 7.017711 8.931500 39 H 9.437536 7.383239 9.494024 5.012694 8.081806 40 H 7.130666 6.480330 7.591251 2.756603 5.632988 41 H 3.363420 5.278905 4.253260 3.182830 4.521331 42 H 3.383811 7.967545 4.847942 6.933366 6.052491 43 H 2.132504 7.986098 4.103010 6.554082 4.562788 44 H 2.800208 5.158835 2.677560 3.644836 2.561067 45 H 4.099031 4.602618 3.783848 2.559401 3.028846 46 H 4.242159 7.415415 6.259521 2.653517 3.060121 47 H 4.428737 8.596353 6.840296 3.881580 2.514094 48 H 3.069372 7.887896 5.750520 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814960 10.099479 7.351502 5.456592 42 H 11.091053 12.233264 13.909952 11.582873 9.502747 43 H 9.723368 11.145013 13.113408 11.541152 9.239230 44 H 6.056186 7.087187 9.032634 8.286745 6.107796 45 H 4.864746 5.513126 7.318804 6.656039 4.598802 46 H 5.798907 6.885436 8.468962 6.399625 4.061921 47 H 5.351674 6.963048 8.869693 7.555569 5.164559 48 H 6.691894 8.110854 9.929643 8.105698 5.719923 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490853 6.387163 6.050619 4.763283 4.411685 47 H 4.893547 6.870052 5.983101 4.908913 4.829180 48 H 3.557999 5.131488 4.544763 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492643219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000020 -0.000011 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2808 2689. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000215 0.000000751 0.000000256 2 9 0.000000282 0.000001101 0.000000672 3 9 -0.000000440 0.000000428 -0.000000043 4 8 -0.000000193 -0.000000014 -0.000000084 5 7 0.000000626 -0.000000161 0.000000304 6 7 0.000000918 -0.000000658 0.000000280 7 7 0.000000844 -0.000000576 0.000000470 8 7 -0.000000136 -0.000000100 -0.000000285 9 7 -0.000000528 -0.000002143 -0.000001191 10 6 0.000000943 -0.000000769 0.000000315 11 6 0.000001124 0.000000087 0.000000425 12 6 0.000000393 0.000000114 0.000000393 13 6 0.000000181 0.000000363 0.000000209 14 6 -0.000000224 0.000000543 0.000000235 15 6 -0.000000591 0.000000837 -0.000000060 16 6 -0.000000519 0.000000694 -0.000000070 17 6 -0.000000126 0.000000359 0.000000063 18 6 -0.000000271 -0.000000112 0.000000103 19 6 -0.000000305 -0.000001795 -0.000000877 20 6 -0.000000191 -0.000000506 -0.000000325 21 6 -0.000000068 -0.000000661 -0.000000276 22 6 -0.000000170 -0.000001062 -0.000000532 23 6 -0.000000437 -0.000001330 -0.000000768 24 6 -0.000000513 -0.000001203 -0.000000840 25 6 -0.000000359 -0.000000820 -0.000000584 26 6 0.000000018 0.000000547 0.000000260 27 6 -0.000000198 0.000000396 0.000000050 28 6 -0.000000091 0.000000539 0.000000074 29 6 -0.000000073 0.000000964 0.000000347 30 6 0.000000128 0.000001146 0.000000505 31 6 0.000000232 0.000000920 0.000000501 32 1 0.000001005 -0.000001150 0.000000176 33 1 0.000000954 0.000000158 0.000000693 34 1 -0.000000126 -0.000000110 -0.000000204 35 1 -0.000000037 0.000000915 0.000000370 36 1 -0.000000004 0.000000263 0.000000073 37 1 0.000000087 -0.000000461 -0.000000151 38 1 -0.000000027 -0.000001212 -0.000000522 39 1 -0.000000656 -0.000001417 -0.000000956 40 1 -0.000000554 -0.000000647 -0.000000604 41 1 -0.000000295 0.000000100 -0.000000140 42 1 -0.000000067 0.000001099 0.000000397 43 1 0.000000255 0.000001427 0.000000735 44 1 0.000000678 0.000000456 0.000000601 45 1 0.000000537 0.000000066 0.000000351 46 1 -0.000000803 0.000000560 -0.000000281 47 1 -0.000000768 0.000001061 -0.000000070 48 1 -0.000000650 0.000001013 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 RMS 0.000000628 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 0.000000084 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 19 101 DE= -6.82D-12 DEPred=-9.22D-12 R= 7.40D-01 Trust test= 7.40D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 Eigenvalues --- 0.00237 0.00265 0.00352 0.00468 0.00488 Eigenvalues --- 0.00860 0.01015 0.01298 0.01514 0.01667 Eigenvalues --- 0.01853 0.01993 0.02117 0.02126 0.02140 Eigenvalues --- 0.02177 0.02191 0.02218 0.02232 0.02236 Eigenvalues --- 0.02242 0.02247 0.02265 0.02276 0.02287 Eigenvalues --- 0.02297 0.02299 0.02319 0.02353 0.02482 Eigenvalues --- 0.02529 0.02910 0.03235 0.03506 0.04372 Eigenvalues --- 0.04849 0.05052 0.05169 0.05505 0.05549 Eigenvalues --- 0.05617 0.06010 0.06760 0.07129 0.07187 Eigenvalues --- 0.07601 0.08553 0.08786 0.09586 0.12779 Eigenvalues --- 0.15124 0.15610 0.15829 0.15980 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16008 0.16024 Eigenvalues --- 0.16028 0.16093 0.16279 0.17442 0.17688 Eigenvalues --- 0.19090 0.19635 0.21357 0.22018 0.22046 Eigenvalues --- 0.22503 0.23076 0.23447 0.23485 0.23729 Eigenvalues --- 0.24136 0.24604 0.24890 0.25002 0.25045 Eigenvalues --- 0.25333 0.25600 0.25811 0.27159 0.27381 Eigenvalues --- 0.28455 0.29498 0.29689 0.30558 0.31440 Eigenvalues --- 0.33126 0.33783 0.34224 0.34549 0.34673 Eigenvalues --- 0.34714 0.35029 0.35054 0.35460 0.35496 Eigenvalues --- 0.35561 0.35574 0.35610 0.35640 0.35760 Eigenvalues --- 0.35995 0.36076 0.36190 0.36376 0.37725 Eigenvalues --- 0.39701 0.40797 0.40980 0.42780 0.42818 Eigenvalues --- 0.43543 0.45285 0.45916 0.46121 0.46989 Eigenvalues --- 0.47277 0.47493 0.47587 0.48079 0.48269 Eigenvalues --- 0.48605 0.49467 0.51102 0.51910 0.52477 Eigenvalues --- 0.52889 0.53896 0.55660 0.56233 0.60114 Eigenvalues --- 0.67269 0.68120 1.31062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.76774185D-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= 2.36838576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93230 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91520 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86992 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91410 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93269 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 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-1.07960 D48 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00996 D49 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D50 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 D51 -1.05847 0.00000 0.00000 0.00000 0.00000 -1.05846 D52 -2.10662 -0.00000 0.00000 -0.00000 -0.00000 -2.10662 D53 1.05039 -0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00373 -0.00000 0.00000 0.00001 0.00001 1.00374 D55 3.09775 -0.00000 0.00000 0.00001 0.00001 3.09777 D56 -1.09494 -0.00000 0.00000 0.00001 0.00001 -1.09493 D57 -1.14028 0.00000 0.00000 0.00002 0.00002 -1.14026 D58 0.95375 0.00000 0.00000 0.00002 0.00002 0.95377 D59 3.04425 0.00000 0.00000 0.00001 0.00001 3.04426 D60 3.08035 -0.00000 0.00000 0.00001 0.00001 3.08036 D61 -1.10881 -0.00000 0.00000 0.00001 0.00001 -1.10880 D62 0.98169 -0.00000 0.00000 0.00001 0.00001 0.98170 D63 2.38683 -0.00000 0.00000 -0.00008 -0.00008 2.38675 D64 -0.78614 -0.00000 0.00000 -0.00005 -0.00005 -0.78619 D65 -1.74344 -0.00000 0.00000 -0.00008 -0.00008 -1.74352 D66 1.36678 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0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-7.659565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978096 7.926509 6.673813 2 9 0 -1.988862 10.819361 2.821657 3 9 0 2.368182 9.375522 -0.054379 4 8 0 1.084434 8.418290 4.470447 5 7 0 1.125739 11.197784 5.089110 6 7 0 2.143696 10.918738 5.934789 7 7 0 2.701375 12.623997 4.566427 8 7 0 -0.492427 7.381474 6.489996 9 7 0 3.769439 4.254569 11.989853 10 6 0 3.060304 11.797250 5.582723 11 6 0 1.479400 12.213748 4.284225 12 6 0 -0.101803 10.427963 5.116079 13 6 0 -0.055042 9.191346 4.179922 14 6 0 -1.351252 8.339391 4.374011 15 6 0 -1.369184 7.118112 3.444041 16 6 0 -1.478467 7.879636 5.803455 17 6 0 -2.193875 7.228646 8.034247 18 6 0 -0.874582 7.012646 7.765506 19 6 0 2.985433 4.722340 11.278427 20 6 0 0.120973 6.429656 8.682225 21 6 0 -0.114422 6.371309 10.060167 22 6 0 0.818284 5.809980 10.914106 23 6 0 2.013879 5.301660 10.397117 24 6 0 2.264316 5.361531 9.023606 25 6 0 1.322353 5.922041 8.177865 26 6 0 0.070081 9.649265 2.730202 27 6 0 1.179260 9.294641 1.966539 28 6 0 1.283852 9.733967 0.658685 29 6 0 0.321201 10.524504 0.058037 30 6 0 -0.790608 10.885521 0.808418 31 6 0 -0.892532 10.445700 2.114769 32 1 0 4.019090 11.848710 6.079497 33 1 0 0.823820 12.619196 3.527235 34 1 0 0.912135 7.972867 5.323129 35 1 0 -2.207671 8.975015 4.140827 36 1 0 -2.744136 7.002872 8.934868 37 1 0 -1.027449 6.782162 10.475326 38 1 0 0.628995 5.770865 11.980366 39 1 0 3.191503 4.967208 8.624380 40 1 0 1.511027 5.963075 7.112396 41 1 0 1.954153 8.677079 2.399307 42 1 0 0.441637 10.846934 -0.968927 43 1 0 -1.578971 11.502532 0.394455 44 1 0 -0.929850 11.080957 4.841703 45 1 0 -0.239779 10.104715 6.147097 46 1 0 -0.487201 6.499155 3.616949 47 1 0 -2.260295 6.514460 3.627464 48 1 0 -1.377413 7.428108 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917955 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647669 4.234241 4.799828 0.000000 5 N 5.482152 3.871083 5.596408 2.847812 0.000000 6 N 5.977654 5.174891 6.188864 3.085218 1.352507 7 N 7.665759 5.319704 5.658220 4.506847 2.188585 8 N 2.551353 5.245483 7.415401 2.764067 4.375520 9 N 9.341984 12.661372 13.162493 9.004849 10.139903 10 C 7.255025 5.837279 6.174198 4.069224 2.084599 11 C 6.630220 4.014007 5.260128 3.820494 1.343539 12 C 4.117872 2.996423 5.825984 2.421318 1.449211 13 C 4.045189 2.869664 4.882135 1.407276 2.499332 14 C 2.847136 2.994428 5.875236 2.438871 3.849319 15 C 3.697774 3.804025 5.594886 2.960442 5.057135 16 C 1.734534 4.218247 7.165795 2.938627 4.278118 17 C 1.718370 6.332958 9.531386 4.986305 5.953799 18 C 2.540022 6.338323 8.789159 4.083014 5.355349 19 C 8.187359 11.551373 12.266442 7.976368 9.148633 20 C 3.984786 7.620182 9.489802 4.756259 6.054344 21 C 4.699646 8.700271 10.839404 6.072262 7.038769 22 C 6.072255 9.922786 11.637136 6.956642 7.940626 23 C 6.758153 10.190905 11.222996 6.760375 7.982982 24 C 6.291544 9.292018 9.926365 5.609559 7.130109 25 C 4.977342 7.977271 8.988334 4.475804 6.116578 26 C 5.273646 2.369965 3.620787 2.360649 3.012768 27 C 6.427584 3.618424 2.346101 2.654531 3.657222 28 C 7.590314 4.070280 1.346372 4.037363 4.668664 29 C 7.836034 3.613990 2.350092 4.948537 5.139289 30 C 6.924141 2.343784 3.605894 4.797236 4.700450 31 C 5.610774 1.356927 4.059895 3.683477 3.672296 32 H 8.043475 6.911480 6.816640 4.792601 3.126667 33 H 6.810054 3.412979 5.072912 4.313372 2.133312 34 H 4.118300 4.772386 5.745007 0.977321 3.240444 35 H 2.847620 2.278090 6.220819 3.355078 4.117228 36 H 2.453612 7.246197 10.609987 6.049167 6.882084 37 H 4.423354 8.706431 11.363562 6.572332 7.290080 38 H 6.768856 10.780651 12.682801 7.975913 8.785649 39 H 7.115204 9.734241 9.768927 5.796970 7.455574 40 H 4.919315 7.364996 7.983870 3.631798 5.625328 41 H 6.569768 4.507229 2.584534 2.261195 3.778262 42 H 8.867634 4.502956 2.590951 5.991518 6.106628 43 H 7.360423 2.554613 4.506179 5.763678 5.426612 44 H 4.183597 2.295762 6.144684 3.359310 2.073718 45 H 3.538417 3.824729 6.766941 2.721897 2.044206 46 H 4.193604 4.642376 5.468579 2.623276 5.181308 47 H 3.433564 4.388072 6.569966 3.939849 5.961138 48 H 4.592912 3.471904 4.882122 3.367047 5.264918 6 7 8 9 10 6 N 0.000000 7 N 2.256397 0.000000 8 N 4.446307 6.433081 0.000000 9 N 9.149754 11.238120 7.628202 0.000000 10 C 1.317537 1.358381 5.739697 9.922007 0.000000 11 C 2.200613 1.319532 5.666075 11.312361 2.087780 12 C 2.439961 3.603122 3.364719 10.017289 3.477301 13 C 3.301195 4.419311 2.967051 9.999673 4.296972 14 C 4.615595 5.900732 2.476405 10.045312 5.734073 15 C 5.743597 6.938585 3.180551 10.374788 6.788862 16 C 4.730059 6.442847 1.300684 8.885558 5.999739 17 C 6.069516 8.068398 2.302822 7.749392 7.381633 18 C 5.264892 7.383009 1.381666 6.857042 6.568128 19 C 8.225469 10.371490 6.488110 1.157412 9.083006 20 C 5.638410 7.871983 2.467404 5.383559 6.859857 21 C 6.541939 8.786694 3.729536 4.825832 7.717981 22 C 7.256013 9.501046 4.874454 3.505118 8.324524 23 C 7.175011 9.385425 5.086530 2.591370 8.152673 24 C 6.359079 8.532342 4.254289 3.505622 7.341100 25 C 5.538319 7.736950 2.876156 4.827002 6.653819 26 C 4.022538 4.375437 4.426663 11.337069 4.657482 27 C 4.394865 4.490085 5.188103 11.514260 4.783112 28 C 5.475425 5.062814 6.534033 12.829549 5.626639 29 C 6.165478 5.513500 7.204910 13.912968 6.296406 30 C 5.906854 5.416537 6.681886 13.776359 6.201191 31 C 4.902550 4.865364 5.356508 12.553142 5.429392 32 H 2.098306 2.151005 6.362271 9.626298 1.081066 33 H 3.229542 2.145962 6.159886 12.258041 3.146822 34 H 3.251004 5.040534 1.919407 8.150776 4.394078 35 H 5.092224 6.131470 3.316630 10.936895 6.147815 36 H 6.944450 8.962918 3.345284 7.701478 8.241023 37 H 6.912591 9.107483 4.065499 5.629623 8.111621 38 H 8.083559 10.306632 5.830593 3.487353 9.119124 39 H 6.614568 8.679494 4.894447 3.488306 7.477857 40 H 5.132799 7.229575 2.532403 5.639948 6.227178 41 H 4.190536 4.564308 4.939443 10.715990 4.592730 42 H 7.110798 6.237348 8.277526 14.915211 7.119314 43 H 6.700326 6.081480 7.437696 14.683042 6.966194 44 H 3.266165 3.955065 4.073621 10.944356 4.121105 45 H 2.527580 4.182784 2.756348 9.188898 3.751498 46 H 5.641517 6.970094 3.005481 9.657260 6.672246 47 H 6.642029 7.926302 3.474357 10.554352 7.748527 48 H 6.090400 6.952460 4.187053 11.338820 6.994744 11 12 13 14 15 11 C 0.000000 12 C 2.526106 0.000000 13 C 3.391210 1.551708 0.000000 14 C 4.799092 2.544389 1.563220 0.000000 15 C 5.897952 3.918810 2.562574 1.535151 0.000000 16 C 5.462744 2.976854 2.526378 1.506941 2.481672 17 C 7.239257 4.809168 4.825207 3.916771 4.665011 18 C 6.686704 4.391018 4.274903 3.672834 4.350956 19 C 10.358966 8.947608 8.922179 8.919689 9.277932 20 C 7.392121 5.362228 5.284757 4.937129 5.489364 21 C 8.368744 6.395359 6.521766 6.142920 6.775343 22 C 9.241246 7.469233 7.585880 7.340139 7.892914 23 C 9.242839 7.657966 7.619948 7.538549 7.942914 24 C 8.368434 6.821731 6.596073 6.599902 6.886178 25 C 7.400721 5.630816 5.345009 5.240329 5.575307 26 C 3.313266 2.515615 1.525461 2.537334 2.997964 27 C 3.739377 3.584012 2.536382 3.621038 3.662630 28 C 4.396827 4.719113 3.806072 4.763639 4.651828 29 C 4.696343 5.076617 4.348425 5.118539 5.091751 30 C 4.358711 4.386315 3.844259 4.417076 4.634073 31 C 3.668595 3.103776 2.557274 3.122680 3.614831 32 H 3.131498 4.464130 5.221927 6.638114 7.639219 33 H 1.080374 2.860543 3.598410 4.874904 5.922678 34 H 4.402974 2.664288 1.930556 2.481548 3.076685 35 H 4.909627 2.738038 2.163825 1.091717 2.153290 36 H 8.162105 5.770296 5.884739 4.952557 5.661533 37 H 8.609074 6.547535 6.810423 6.305225 7.047597 38 H 10.072960 8.327128 8.544854 8.268939 8.869986 39 H 8.618618 7.278315 6.938055 7.076289 7.229257 40 H 6.860791 5.149925 4.633974 4.619336 4.804847 41 H 4.035633 3.830587 2.733482 3.865125 3.816598 42 H 5.526367 6.123574 5.431234 6.168404 6.054542 43 H 4.998978 5.062654 4.689744 5.088633 5.344822 44 H 2.720015 1.089654 2.184919 2.812916 4.224998 45 H 3.297557 1.089277 2.176729 2.737804 4.183523 46 H 6.080243 4.222731 2.784168 2.169377 1.091283 47 H 6.848250 4.710686 3.511990 2.171190 1.091842 48 H 5.884073 4.244447 2.834364 2.176354 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598329 2.533137 1.473561 4.226147 0.000000 21 C 4.717549 3.027128 2.500925 3.716498 1.399121 22 C 5.973047 4.402193 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265683 1.433958 2.792189 24 C 5.542440 4.933601 3.763200 2.452100 2.418956 25 C 4.161081 3.753892 2.487164 3.717338 1.398344 26 C 3.869687 6.254421 5.761808 10.288149 6.767204 27 C 4.877262 7.243166 6.561539 10.529932 7.377571 28 C 6.126795 8.530541 7.910204 11.865526 8.754882 29 C 6.576014 8.989339 8.553837 12.909702 9.549057 30 C 5.870171 8.219155 7.962870 12.722594 9.092995 31 C 4.531491 6.861716 6.611884 11.479028 7.764489 32 H 6.786228 7.985422 7.083655 8.881580 7.164890 33 H 5.739786 7.647069 7.230554 11.274479 8.085686 34 H 2.440161 4.189430 3.174837 7.094369 3.780339 35 H 2.120360 4.267167 4.332011 9.797903 5.703134 36 H 3.489466 1.079296 2.205160 6.597049 2.932790 37 H 4.820191 2.742037 2.723897 4.581600 2.158320 38 H 6.858756 5.066121 4.644116 2.672999 3.401445 39 H 6.184535 5.870661 4.631903 2.673274 3.401507 40 H 3.784654 4.022161 2.686873 4.590110 2.148095 41 H 4.899697 7.145394 6.290324 9.774573 6.920009 42 H 7.639164 10.054604 9.629357 13.927643 10.618847 43 H 6.510973 8.775570 8.659540 13.611232 9.864635 44 H 3.387389 5.160465 5.010273 9.858644 6.122780 45 H 2.569711 3.956210 3.547269 8.105708 4.479183 46 H 2.769322 4.791390 4.198127 8.597355 5.102130 47 H 2.685125 4.464774 4.392241 9.448100 5.588224 48 H 3.436939 5.698761 5.407187 10.257732 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398254 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031652 9.070623 9.025608 7.925040 6.718439 27 C 8.702086 9.608961 9.365635 8.151619 7.069334 28 C 10.082188 10.990363 10.724520 9.489542 8.430322 29 C 10.838884 11.846015 11.706401 10.526795 9.387043 30 C 10.316502 11.422548 11.444990 10.360326 9.132880 31 C 8.963006 10.091834 10.173773 9.140377 7.882280 32 H 7.933069 8.371670 8.094848 7.336927 6.841122 33 H 9.088212 10.046458 10.107316 9.217311 8.168769 34 H 5.104737 5.995491 5.839053 4.726627 3.538882 35 H 6.797027 8.065430 8.393818 7.543041 6.170851 36 H 2.929260 4.246317 5.260323 5.271287 4.275228 37 H 1.083871 2.131759 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155165 3.403566 3.868154 39 H 3.868091 3.403716 2.154357 1.083766 2.145881 40 H 3.390884 3.867342 3.388174 2.140566 1.082824 41 H 8.263436 9.056062 8.681128 7.414203 6.432818 42 H 11.915592 12.911981 12.743977 11.543938 10.425643 43 H 11.040849 12.198977 12.304984 11.266987 10.007049 44 H 7.076587 8.228806 8.539814 7.771926 6.543455 45 H 5.409821 6.502971 6.797866 6.086263 4.905002 46 H 6.455259 7.444982 7.325304 6.172275 4.940598 47 H 6.782694 7.941605 8.097385 7.135804 5.821724 48 H 7.837332 8.942417 8.944923 7.837996 6.554852 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377368 1.389073 0.000000 31 C 1.392728 2.374707 2.713557 2.389457 1.382167 32 H 5.625833 5.612871 6.429531 7.189290 7.200361 33 H 3.166050 3.689821 4.094479 4.083589 3.606103 34 H 3.200411 3.617339 4.999668 5.880582 5.636090 35 H 2.762721 4.037448 4.989193 5.046313 4.094270 36 H 7.308973 8.318825 9.600977 10.029771 9.215771 37 H 8.331375 9.142297 10.508174 11.150960 10.504417 38 H 10.045890 10.629983 12.013138 12.838760 12.368809 39 H 8.149004 8.191620 9.476994 10.606809 10.581725 40 H 5.904908 6.139157 7.478076 8.484474 8.322749 41 H 2.145779 1.081263 2.143847 3.400155 3.865470 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407299 3.867049 3.375410 2.163416 1.083321 44 H 2.740080 3.988212 4.920619 4.975764 4.040418 45 H 3.461013 4.488536 5.708026 6.129239 5.423520 46 H 3.319651 3.649067 4.727786 5.433489 5.217290 47 H 4.007835 4.724259 5.633813 5.956961 5.404922 48 H 2.671941 3.194764 3.927321 4.236445 3.850221 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108860 4.161422 0.000000 34 H 4.434557 5.024681 4.982108 0.000000 35 H 2.827969 7.126648 4.779799 3.483579 0.000000 36 H 7.860995 8.796392 8.574141 5.230092 5.211523 37 H 9.129000 8.394092 9.261433 5.632487 6.806425 38 H 11.022665 9.124320 10.880856 7.017677 8.931497 39 H 9.437597 7.383522 9.494194 5.012760 8.081822 40 H 7.130729 6.480583 7.591415 2.756703 5.633003 41 H 3.363421 5.278920 4.253253 3.182837 4.521331 42 H 3.383811 7.967559 4.847932 6.933368 6.052478 43 H 2.132504 7.986102 4.103006 6.554081 4.562774 44 H 2.800199 5.158835 2.677566 3.644846 2.561063 45 H 4.099027 4.602614 3.783851 2.559415 3.028851 46 H 4.242176 7.415426 6.259531 2.653492 3.060122 47 H 4.428732 8.596357 6.840294 3.881565 2.514089 48 H 3.069378 7.887891 5.750517 3.754506 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317054 0.000000 38 H 4.708600 2.455947 0.000000 39 H 6.282686 4.951729 4.298251 0.000000 40 H 4.744364 4.292327 4.950966 2.470191 0.000000 41 H 8.221341 8.814917 10.099447 7.351579 5.456683 42 H 11.091038 12.233214 13.909917 11.582939 9.502813 43 H 9.723333 11.144956 13.113370 11.541211 9.239286 44 H 6.056105 7.087092 9.032585 8.286864 6.107916 45 H 4.864659 5.513017 7.318747 6.656170 4.598946 46 H 5.798943 6.885441 8.468946 6.399538 4.061828 47 H 5.351745 6.963102 8.869718 7.555479 5.164460 48 H 6.691932 8.110862 9.929634 8.105632 5.719858 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478995 5.974878 4.514100 0.000000 45 H 4.571369 7.187003 6.069614 1.770112 0.000000 46 H 3.490877 6.387189 6.050637 4.763284 4.411681 47 H 4.893554 6.870050 5.983094 4.908906 4.829178 48 H 3.557987 5.131491 4.544773 4.417721 4.745064 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298976 0.0724514 0.0654896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495905511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000003 0.000031 -0.000034 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2140 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1158. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000623 0.000000525 0.000000290 2 9 -0.000000379 0.000001444 0.000000618 3 9 -0.000000844 0.000000490 0.000000259 4 8 -0.000000452 0.000000878 -0.000000952 5 7 0.000000633 -0.000002169 0.000001161 6 7 0.000000111 -0.000000349 -0.000000219 7 7 0.000001408 -0.000000788 0.000000848 8 7 0.000000272 -0.000000251 -0.000000532 9 7 -0.000000051 -0.000002391 -0.000000718 10 6 0.000001441 0.000000139 -0.000000217 11 6 0.000000481 0.000000306 0.000000226 12 6 0.000001348 0.000002434 0.000000485 13 6 -0.000000000 -0.000001426 0.000001068 14 6 -0.000000125 0.000001116 -0.000000612 15 6 -0.000001142 0.000000028 -0.000000539 16 6 -0.000000038 0.000001191 0.000000978 17 6 0.000000610 0.000000172 0.000000234 18 6 -0.000000484 0.000000142 0.000000140 19 6 -0.000001159 -0.000001284 -0.000001772 20 6 -0.000000443 -0.000000526 -0.000000966 21 6 0.000000071 -0.000000663 0.000000234 22 6 -0.000000960 -0.000000843 -0.000000315 23 6 0.000000392 -0.000001711 -0.000000642 24 6 -0.000000391 -0.000001147 -0.000001006 25 6 -0.000000572 -0.000000781 -0.000000537 26 6 0.000001008 0.000000536 -0.000000056 27 6 -0.000000906 0.000000423 0.000000697 28 6 0.000000391 0.000000653 -0.000001000 29 6 -0.000000025 0.000000752 0.000000924 30 6 -0.000000324 0.000001268 0.000000692 31 6 0.000000849 0.000000863 -0.000000419 32 1 0.000000952 -0.000001464 0.000000272 33 1 0.000000977 0.000000181 0.000000671 34 1 -0.000000195 -0.000000253 0.000000144 35 1 0.000000167 0.000000583 0.000000707 36 1 -0.000000283 0.000000141 0.000000004 37 1 0.000000054 -0.000000558 -0.000000139 38 1 -0.000000145 -0.000001260 -0.000000580 39 1 -0.000000582 -0.000001287 -0.000001027 40 1 -0.000000357 -0.000000618 -0.000000584 41 1 -0.000000272 -0.000000044 0.000000088 42 1 0.000000057 0.000001093 0.000000293 43 1 0.000000277 0.000001476 0.000000766 44 1 0.000000782 0.000000115 0.000001036 45 1 0.000000333 -0.000000052 0.000000142 46 1 -0.000000632 0.000000695 -0.000000149 47 1 -0.000000566 0.000001229 -0.000000050 48 1 -0.000000665 0.000000990 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001307 RMS 0.000000281 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 18 19 32 34 36 50 52 75 101 102 DE= 1.17D-10 DEPred=-7.66D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 Eigenvalues --- 0.00260 0.00290 0.00425 0.00467 0.00658 Eigenvalues --- 0.00860 0.01062 0.01237 0.01578 0.01660 Eigenvalues --- 0.01857 0.01988 0.02126 0.02135 0.02143 Eigenvalues --- 0.02178 0.02191 0.02219 0.02232 0.02237 Eigenvalues --- 0.02241 0.02247 0.02264 0.02275 0.02285 Eigenvalues --- 0.02299 0.02310 0.02331 0.02359 0.02480 Eigenvalues --- 0.02535 0.02957 0.03181 0.03491 0.04390 Eigenvalues --- 0.04866 0.05053 0.05195 0.05472 0.05545 Eigenvalues --- 0.05614 0.06013 0.06761 0.07174 0.07445 Eigenvalues --- 0.07900 0.08557 0.08578 0.09599 0.12829 Eigenvalues --- 0.14877 0.15509 0.15802 0.15977 0.15982 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16025 0.16095 0.16237 0.17421 0.17626 Eigenvalues --- 0.19091 0.19582 0.21556 0.21881 0.22023 Eigenvalues --- 0.22740 0.23091 0.23417 0.23466 0.23728 Eigenvalues --- 0.24122 0.24612 0.24902 0.25006 0.25035 Eigenvalues --- 0.25297 0.25769 0.25823 0.26635 0.27356 Eigenvalues --- 0.28465 0.29436 0.29645 0.30596 0.31428 Eigenvalues --- 0.33123 0.33702 0.34467 0.34549 0.34695 Eigenvalues --- 0.34723 0.34938 0.35029 0.35466 0.35495 Eigenvalues --- 0.35542 0.35575 0.35600 0.35636 0.35741 Eigenvalues --- 0.35980 0.36029 0.36122 0.36517 0.37916 Eigenvalues --- 0.39745 0.40618 0.41064 0.42676 0.42803 Eigenvalues --- 0.43573 0.45177 0.45818 0.46119 0.46971 Eigenvalues --- 0.47179 0.47407 0.47497 0.47986 0.48223 Eigenvalues --- 0.48602 0.49464 0.50760 0.51388 0.52525 Eigenvalues --- 0.52898 0.53930 0.55436 0.56800 0.60042 Eigenvalues --- 0.67288 0.69278 1.30880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.91661448D-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= 2.60028203D-03 Quartic linear search produced a step of -0.79576. Iteration 1 RMS(Cart)= 0.00005333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 -0.00000 0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91520 -0.00000 -0.00000 0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86992 -0.00000 -0.00000 -0.00000 -0.00000 1.86991 A24 1.91180 0.00000 0.00000 -0.00000 0.00000 1.91181 A25 1.91410 0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93269 0.00000 0.00000 -0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 -0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 0.00000 1.98332 A40 2.14209 0.00000 -0.00000 0.00000 -0.00000 2.14209 A41 2.15740 -0.00000 0.00000 -0.00000 0.00000 2.15740 A42 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 -0.00000 0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07674 0.00000 -0.00000 0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A53 2.07745 0.00000 -0.00000 0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 -0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 0.00000 2.09445 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 0.00000 2.09435 A59 2.09563 0.00000 -0.00000 0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 -0.00000 0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 -0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 -0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 -0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 -0.00000 0.00000 2.07796 A82 2.05367 -0.00000 -0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11346 -0.00000 -0.00002 -0.00000 -0.00002 3.11344 D3 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 0.00000 -0.00000 0.00000 0.00000 -3.11457 D5 1.27171 0.00000 -0.00001 -0.00000 -0.00002 1.27170 D6 -0.83566 -0.00000 -0.00002 -0.00000 -0.00002 -0.83568 D7 -2.93452 -0.00000 -0.00002 -0.00000 -0.00002 -2.93454 D8 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 0.00000 0.00001 0.00001 3.11833 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 -0.00000 -0.00001 -0.00001 -3.11622 D13 0.03450 -0.00000 -0.00000 -0.00001 -0.00002 0.03448 D14 -1.55882 0.00000 0.00000 0.00000 0.00001 -1.55881 D15 2.58203 -0.00000 0.00000 0.00000 0.00000 2.58204 D16 0.54245 -0.00000 0.00000 0.00000 0.00000 0.54245 D17 1.55321 0.00000 0.00001 0.00001 0.00002 1.55323 D18 -0.58912 0.00000 0.00001 0.00001 0.00002 -0.58910 D19 -2.62871 -0.00000 0.00001 0.00001 0.00002 -2.62869 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 -0.00000 -0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12026 0.00000 0.00002 0.00000 0.00002 -3.12024 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-3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00059 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.162395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978122 7.926451 6.673802 2 9 0 -1.988854 10.819384 2.821659 3 9 0 2.368168 9.375484 -0.054381 4 8 0 1.084421 8.418278 4.470442 5 7 0 1.125771 11.197768 5.089103 6 7 0 2.143734 10.918708 5.934767 7 7 0 2.701411 12.623975 4.566417 8 7 0 -0.492433 7.381499 6.490008 9 7 0 3.769458 4.254623 11.989862 10 6 0 3.060345 11.797216 5.582700 11 6 0 1.479430 12.213739 4.284225 12 6 0 -0.101782 10.427968 5.116082 13 6 0 -0.055047 9.191347 4.179926 14 6 0 -1.351267 8.339411 4.374021 15 6 0 -1.369228 7.118136 3.444044 16 6 0 -1.478479 7.879646 5.803464 17 6 0 -2.193896 7.228588 8.034233 18 6 0 -0.874593 7.012635 7.765506 19 6 0 2.985447 4.722384 11.278433 20 6 0 0.120968 6.429658 8.682226 21 6 0 -0.114462 6.371237 10.060160 22 6 0 0.818249 5.809921 10.914100 23 6 0 2.013888 5.301690 10.397121 24 6 0 2.264360 5.361635 9.023620 25 6 0 1.322389 5.922130 8.177878 26 6 0 0.070077 9.649264 2.730205 27 6 0 1.179249 9.294624 1.966540 28 6 0 1.283844 9.733945 0.658684 29 6 0 0.321202 10.524492 0.058037 30 6 0 -0.790602 10.885525 0.808418 31 6 0 -0.892528 10.445708 2.114770 32 1 0 4.019137 11.848660 6.079464 33 1 0 0.823844 12.619199 3.527246 34 1 0 0.912127 7.972871 5.323135 35 1 0 -2.207679 8.975049 4.140851 36 1 0 -2.744165 7.002777 8.934840 37 1 0 -1.027524 6.782021 10.475311 38 1 0 0.628931 5.770747 11.980353 39 1 0 3.191581 4.967382 8.624402 40 1 0 1.511093 5.963219 7.112416 41 1 0 1.954135 8.677054 2.399310 42 1 0 0.441642 10.846918 -0.968928 43 1 0 -1.578958 11.502544 0.394455 44 1 0 -0.929821 11.080974 4.841713 45 1 0 -0.239759 10.104722 6.147100 46 1 0 -0.487243 6.499176 3.616929 47 1 0 -2.260337 6.514487 3.627485 48 1 0 -1.377480 7.428137 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917999 0.000000 3 F 8.714985 5.416650 0.000000 4 O 4.647682 4.234243 4.799820 0.000000 5 N 5.482219 3.871094 5.596400 2.847809 0.000000 6 N 5.977724 5.174900 6.188845 3.085213 1.352505 7 N 7.665827 5.319710 5.658226 4.506857 2.188586 8 N 2.551354 5.245484 7.415392 2.764059 4.375503 9 N 9.341984 12.661366 13.162470 9.004838 10.139863 10 C 7.255096 5.837287 6.174187 4.069228 2.084599 11 C 6.630286 4.014015 5.260138 3.820502 1.343540 12 C 4.117937 2.996435 5.825982 2.421319 1.449209 13 C 4.045213 2.869669 4.882134 1.407275 2.499332 14 C 2.847136 2.994430 5.875235 2.438871 3.849320 15 C 3.697736 3.804015 5.594884 2.960448 5.057137 16 C 1.734534 4.218258 7.165792 2.938627 4.278127 17 C 1.718370 6.332992 9.531383 4.986314 5.953854 18 C 2.540022 6.338338 8.789151 4.083015 5.355365 19 C 8.187359 11.551369 12.266420 7.976357 9.148596 20 C 3.984786 7.620190 9.489789 4.756256 6.054341 21 C 4.699645 8.700301 10.839413 6.072284 7.038820 22 C 6.072253 9.922809 11.637141 6.956658 7.940658 23 C 6.758154 10.190904 11.222977 6.760366 7.982954 24 C 6.291546 9.291995 9.926322 5.609523 7.130025 25 C 4.977344 7.977249 8.988292 4.475764 6.116498 26 C 5.273667 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654525 3.657214 28 C 7.590325 4.070281 1.346371 4.037357 4.668659 29 C 7.836051 3.613990 2.350091 4.948532 5.139286 30 C 6.924167 2.343784 3.605895 4.797233 4.700452 31 C 5.610805 1.356928 4.059894 3.683476 3.672299 32 H 8.043544 6.911488 6.816624 4.792602 3.126666 33 H 6.810113 3.412984 5.072936 4.313382 2.133313 34 H 4.118313 4.772390 5.745002 0.977321 3.240428 35 H 2.847627 2.278096 6.220828 3.355078 4.117226 36 H 2.453610 7.246238 10.609984 6.049178 6.882154 37 H 4.423350 8.706483 11.363590 6.572374 7.290181 38 H 6.768853 10.780686 12.682818 7.975941 8.785712 39 H 7.115207 9.734200 9.768861 5.796912 7.455442 40 H 4.919321 7.364954 7.983802 3.631719 5.625191 41 H 6.569768 4.507229 2.584536 2.261185 3.778250 42 H 8.867651 4.502956 2.590950 5.991511 6.106625 43 H 7.360455 2.554612 4.506179 5.763676 5.426617 44 H 4.183670 2.295778 6.144686 3.359310 2.073718 45 H 3.538490 3.824740 6.766937 2.721898 2.044207 46 H 4.193574 4.642358 5.468550 2.623274 5.181301 47 H 3.433497 4.388074 6.569970 3.939848 5.961139 48 H 4.592873 3.471884 4.882138 3.367067 5.264926 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446292 6.433070 0.000000 9 N 9.149709 11.238074 7.628202 0.000000 10 C 1.317537 1.358380 5.739686 9.921959 0.000000 11 C 2.200613 1.319532 5.666062 11.312321 2.087780 12 C 2.439962 3.603120 3.364707 10.017262 3.477301 13 C 3.301194 4.419318 2.967041 9.999659 4.296976 14 C 4.615596 5.900737 2.476407 10.045314 5.734077 15 C 5.743601 6.938594 3.180570 10.374816 6.788870 16 C 4.730070 6.442859 1.300684 8.885558 5.999752 17 C 6.069578 8.068456 2.302822 7.749391 7.381696 18 C 5.264913 7.383029 1.381667 6.857042 6.568150 19 C 8.225429 10.371451 6.488109 1.157412 9.082964 20 C 5.638411 7.871984 2.467404 5.383559 6.859860 21 C 6.542003 8.786756 3.729541 4.825831 7.718050 22 C 7.256057 9.501090 4.874457 3.505118 8.324573 23 C 7.174981 9.385396 5.086530 2.591370 8.152643 24 C 6.358980 8.532248 4.254286 3.505622 7.340996 25 C 5.538226 7.736865 2.876151 4.827002 6.653727 26 C 4.022532 4.375443 4.426657 11.337055 4.657482 27 C 4.394850 4.490091 5.188095 11.514242 4.783106 28 C 5.475411 5.062820 6.534026 12.829530 5.626632 29 C 6.165468 5.513504 7.204905 13.912950 6.296399 30 C 5.906851 5.416542 6.681883 13.776346 6.201190 31 C 4.902550 4.865369 5.356506 12.553131 5.429394 32 H 2.098305 2.151006 6.362258 9.626242 1.081065 33 H 3.229542 2.145963 6.159873 12.258003 3.146822 34 H 3.250985 5.040528 1.919402 8.150764 4.394067 35 H 5.092223 6.131470 3.316626 10.936890 6.147815 36 H 6.944530 8.962995 3.345285 7.701480 8.241106 37 H 6.912712 9.107602 4.065506 5.629622 8.111751 38 H 8.083640 10.306714 5.830597 3.487353 9.119214 39 H 6.614408 8.679339 4.894441 3.488307 7.477687 40 H 5.132636 7.229428 2.532395 5.639946 6.227016 41 H 4.190515 4.564314 4.939429 10.715968 4.592721 42 H 7.110786 6.237350 8.277520 14.915192 7.119306 43 H 6.700326 6.081483 7.437696 14.683031 6.966194 44 H 3.266166 3.955059 4.073610 10.944328 4.121104 45 H 2.527588 4.182784 2.756333 9.188871 3.751503 46 H 5.641513 6.970094 3.005512 9.657304 6.672246 47 H 6.642029 7.926309 3.474368 10.554371 7.748532 48 H 6.090411 6.952478 4.187072 11.338855 6.994761 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391217 1.551710 0.000000 14 C 4.799096 2.544393 1.563219 0.000000 15 C 5.897959 3.918816 2.562576 1.535153 0.000000 16 C 5.462754 2.976867 2.526380 1.506942 2.481672 17 C 7.239311 4.809218 4.825223 3.916772 4.664988 18 C 6.686720 4.391034 4.274906 3.672835 4.350957 19 C 10.358931 8.947584 8.922166 8.919691 9.277957 20 C 7.392119 5.362228 5.284753 4.937131 5.489375 21 C 8.368796 6.395399 6.521786 6.142928 6.775344 22 C 9.241282 7.469259 7.585894 7.340146 7.892922 23 C 9.242812 7.657948 7.619937 7.538551 7.942936 24 C 8.368352 6.821672 6.596038 6.599900 6.886213 25 C 7.400645 5.630758 5.344973 5.240325 5.575340 26 C 3.313274 2.515617 1.525463 2.537335 2.997962 27 C 3.739385 3.584010 2.536381 3.621037 3.662629 28 C 4.396837 4.719113 3.806072 4.763640 4.651825 29 C 4.696351 5.076619 4.348426 5.118540 5.091744 30 C 4.358719 4.386320 3.844262 4.417077 4.634064 31 C 3.668603 3.103783 2.557277 3.122682 3.614823 32 H 3.131499 4.464129 5.221929 6.638117 7.639226 33 H 1.080373 2.860538 3.598418 4.874907 5.922684 34 H 4.402968 2.664279 1.930553 2.481556 3.076709 35 H 4.909627 2.738037 2.163824 1.091717 2.153292 36 H 8.162175 5.770358 5.884760 4.952557 5.661501 37 H 8.609177 6.547615 6.810465 6.305237 7.047585 38 H 10.073027 8.327176 8.544881 8.268947 8.869987 39 H 8.618485 7.278224 6.938000 7.076283 7.229304 40 H 6.860661 5.149825 4.633908 4.619328 4.804897 41 H 4.035640 3.830581 2.733478 3.865122 3.816600 42 H 5.526375 6.123576 5.431235 6.168405 6.054534 43 H 4.998984 5.062660 4.689747 5.088635 5.344812 44 H 2.720008 1.089653 2.184922 2.812919 4.225001 45 H 3.297555 1.089277 2.176729 2.737805 4.183528 46 H 6.080240 4.222730 2.784159 2.169376 1.091283 47 H 6.848258 4.710691 3.511990 2.171191 1.091842 48 H 5.884087 4.244455 2.834374 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027123 2.500925 3.716497 1.399122 22 C 5.973049 4.402189 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761812 10.288136 6.767201 27 C 4.877260 7.243170 6.561535 10.529914 7.377562 28 C 6.126795 8.530546 7.910202 11.865508 8.754874 29 C 6.576017 8.989349 8.553838 12.909685 9.549052 30 C 5.870177 8.219174 7.962877 12.722582 9.092996 31 C 4.531498 6.861739 6.611893 11.479018 7.764490 32 H 6.786239 7.985485 7.083676 8.881532 7.164892 33 H 5.739793 7.647116 7.230567 11.274446 8.085683 34 H 2.440165 4.189438 3.174839 7.094357 3.780335 35 H 2.120359 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742027 2.723897 4.581599 2.158321 38 H 6.858759 5.066114 4.644115 2.672999 3.401445 39 H 6.184531 5.870665 4.631904 2.673274 3.401507 40 H 3.784651 4.022170 2.686875 4.590109 2.148096 41 H 4.899690 7.145388 6.290314 9.774551 6.919994 42 H 7.639166 10.054615 9.629358 13.927625 10.618842 43 H 6.510981 8.775595 8.659550 13.611222 9.864638 44 H 3.387402 5.160518 5.010289 9.858619 6.122781 45 H 2.569723 3.956269 3.547288 8.105683 4.479183 46 H 2.769328 4.791375 4.198139 8.597396 5.102155 47 H 2.685115 4.464726 4.392226 9.448116 5.588221 48 H 3.436938 5.698739 5.407190 10.257764 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031672 9.070637 9.025598 7.925006 6.718405 27 C 8.702101 9.608970 9.365620 8.151580 7.069294 28 C 10.082203 10.990373 10.724505 9.489503 8.430284 29 C 10.838902 11.846026 11.706388 10.526758 9.387009 30 C 10.316525 11.422564 11.444982 10.360295 9.132851 31 C 8.963030 10.091852 10.173766 9.140348 7.882252 32 H 7.933142 8.371723 8.094814 7.336811 6.841020 33 H 9.088256 10.046487 10.107291 9.217237 8.168700 34 H 5.104755 5.995503 5.839043 4.726593 3.538844 35 H 6.797029 8.065430 8.393814 7.543032 6.170841 36 H 2.929253 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263444 9.056066 8.681108 7.414157 6.432772 42 H 11.915609 12.911991 12.743963 11.543901 10.425609 43 H 11.040875 12.198995 12.304978 11.266959 10.007023 44 H 7.076625 8.228829 8.539796 7.771871 6.543403 45 H 5.409865 6.502998 6.797847 6.086202 4.904941 46 H 6.455273 7.445003 7.325342 6.172327 4.940648 47 H 6.782669 7.941590 8.097397 7.135841 5.821760 48 H 7.837338 8.942430 8.944951 7.838036 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427180 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612861 6.429519 7.189280 7.200358 33 H 3.166063 3.689840 4.094502 4.083609 3.606119 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037454 4.989203 5.046324 4.094281 36 H 7.308991 8.318830 9.600984 10.029785 9.215795 37 H 8.331416 9.142331 10.508209 11.150998 10.504461 38 H 10.045917 10.630005 12.013161 12.838785 12.368838 39 H 8.148949 8.191558 9.476932 10.606751 10.581673 40 H 5.904848 6.139089 7.478012 8.484416 8.322697 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040427 45 H 3.461014 4.488533 5.708025 6.129240 5.423524 46 H 3.319630 3.649043 4.727758 5.433458 5.217262 47 H 4.007838 4.724262 5.633818 5.956966 5.404927 48 H 2.671949 3.194782 3.927334 4.236445 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108872 4.161424 0.000000 34 H 4.434558 5.024668 4.982105 0.000000 35 H 2.827979 7.126647 4.779798 3.483582 0.000000 36 H 7.861023 8.796477 8.574203 5.230102 5.211526 37 H 9.129046 8.394229 9.261524 5.632521 6.806432 38 H 11.022695 9.124418 10.880914 7.017699 8.931500 39 H 9.437548 7.383329 9.494076 5.012708 8.081808 40 H 7.130678 6.480408 7.591299 2.756626 5.632990 41 H 3.363420 5.278907 4.253271 3.182830 4.521334 42 H 3.383811 7.967547 4.847953 6.933365 6.052490 43 H 2.132504 7.986101 4.103018 6.554082 4.562785 44 H 2.800209 5.158833 2.677555 3.644838 2.561063 45 H 4.099032 4.602618 3.783845 2.559404 3.028845 46 H 4.242152 7.415425 6.259527 2.653517 3.060121 47 H 4.428736 8.596359 6.840302 3.881577 2.514097 48 H 3.069369 7.887907 5.750529 3.754539 2.473937 36 37 38 39 40 36 H 0.000000 37 H 2.317033 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814944 10.099463 7.351511 5.456606 42 H 11.091050 12.233252 13.909941 11.582879 9.502755 43 H 9.723363 11.145003 13.113402 11.541162 9.239239 44 H 6.056172 7.087169 9.032629 8.286778 6.107828 45 H 4.864730 5.513105 7.318797 6.656078 4.598843 46 H 5.798921 6.885442 8.468961 6.399603 4.061899 47 H 5.351684 6.963054 8.869690 7.555536 5.164525 48 H 6.691900 8.110856 9.929641 8.105683 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974884 4.514112 0.000000 45 H 4.571361 7.187004 6.069620 1.770110 0.000000 46 H 3.490856 6.387157 6.050610 4.763281 4.411686 47 H 4.893555 6.870055 5.983099 4.908912 4.829180 48 H 3.558012 5.131489 4.544757 4.417723 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298965 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4488509901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000001 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000002 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2960 2784. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 0.000000832 0.000000381 2 9 0.000000372 0.000001171 0.000000612 3 9 -0.000000275 0.000000356 -0.000000156 4 8 -0.000000047 0.000000032 -0.000000168 5 7 0.000000613 -0.000000054 0.000000446 6 7 0.000000702 -0.000000572 0.000000298 7 7 0.000001275 -0.000000411 0.000000454 8 7 -0.000000345 0.000000154 -0.000000112 9 7 -0.000000464 -0.000002097 -0.000001132 10 6 0.000000859 -0.000000865 0.000000134 11 6 0.000000792 -0.000000396 0.000000591 12 6 0.000000657 0.000000135 0.000000359 13 6 -0.000000149 0.000000453 0.000000118 14 6 -0.000000139 0.000000775 0.000000161 15 6 -0.000000611 0.000000879 -0.000000027 16 6 0.000000324 0.000000187 0.000000259 17 6 -0.000000094 0.000000172 -0.000000002 18 6 -0.000000083 -0.000000024 -0.000000229 19 6 -0.000000451 -0.000001795 -0.000001017 20 6 -0.000000282 -0.000000512 -0.000000348 21 6 -0.000000081 -0.000000638 -0.000000399 22 6 -0.000000147 -0.000001133 -0.000000560 23 6 -0.000000324 -0.000001352 -0.000000714 24 6 -0.000000508 -0.000001123 -0.000000783 25 6 -0.000000472 -0.000000795 -0.000000557 26 6 0.000000045 0.000000546 0.000000197 27 6 -0.000000133 0.000000354 0.000000014 28 6 -0.000000424 0.000000629 0.000000249 29 6 0.000000004 0.000000964 0.000000339 30 6 0.000000181 0.000001128 0.000000541 31 6 0.000000142 0.000000965 0.000000463 32 1 0.000001006 -0.000001161 0.000000149 33 1 0.000000936 0.000000271 0.000000642 34 1 -0.000000235 -0.000000253 -0.000000100 35 1 -0.000000060 0.000000885 0.000000343 36 1 -0.000000066 0.000000252 0.000000099 37 1 0.000000061 -0.000000525 -0.000000138 38 1 -0.000000062 -0.000001243 -0.000000513 39 1 -0.000000644 -0.000001344 -0.000000949 40 1 -0.000000516 -0.000000600 -0.000000582 41 1 -0.000000316 0.000000067 -0.000000165 42 1 -0.000000075 0.000001103 0.000000406 43 1 0.000000267 0.000001445 0.000000750 44 1 0.000000643 0.000000473 0.000000600 45 1 0.000000541 0.000000037 0.000000352 46 1 -0.000000765 0.000000545 -0.000000218 47 1 -0.000000785 0.000001061 -0.000000081 48 1 -0.000000639 0.000001018 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000065 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 19 103 DE= -1.08D-10 DEPred=-8.16D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 Eigenvalues --- 0.00229 0.00290 0.00293 0.00483 0.00585 Eigenvalues --- 0.00854 0.01035 0.01280 0.01567 0.01658 Eigenvalues --- 0.01855 0.01986 0.02098 0.02126 0.02136 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02241 0.02242 0.02264 0.02271 0.02285 Eigenvalues --- 0.02298 0.02302 0.02325 0.02351 0.02481 Eigenvalues --- 0.02530 0.02936 0.03125 0.03506 0.04392 Eigenvalues --- 0.04885 0.05000 0.05198 0.05436 0.05545 Eigenvalues --- 0.05608 0.05988 0.06757 0.07172 0.07400 Eigenvalues --- 0.07877 0.08553 0.08643 0.09557 0.12784 Eigenvalues --- 0.15052 0.15531 0.15841 0.15979 0.15985 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16026 0.16090 0.16237 0.17446 0.17696 Eigenvalues --- 0.19010 0.19608 0.21485 0.22017 0.22072 Eigenvalues --- 0.22834 0.23102 0.23421 0.23478 0.23721 Eigenvalues --- 0.24133 0.24608 0.24928 0.25003 0.25057 Eigenvalues --- 0.25251 0.25642 0.25825 0.26908 0.27493 Eigenvalues --- 0.28606 0.29469 0.29678 0.30558 0.31308 Eigenvalues --- 0.33118 0.33705 0.34515 0.34532 0.34668 Eigenvalues --- 0.34719 0.34971 0.35053 0.35414 0.35491 Eigenvalues --- 0.35541 0.35572 0.35603 0.35630 0.35750 Eigenvalues --- 0.35957 0.36021 0.36112 0.36547 0.37768 Eigenvalues --- 0.39682 0.40820 0.40939 0.42784 0.42801 Eigenvalues --- 0.43536 0.45313 0.45898 0.46119 0.47013 Eigenvalues --- 0.47188 0.47406 0.47496 0.47951 0.48257 Eigenvalues --- 0.48605 0.49324 0.50749 0.51563 0.52561 Eigenvalues --- 0.52879 0.53958 0.55565 0.56836 0.60140 Eigenvalues --- 0.67305 0.69556 1.30951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.43133513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29254196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 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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 0.000021 0.000004 NO Predicted change in Energy=-1.144575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926430 6.673794 2 9 0 -1.988851 10.819398 2.821667 3 9 0 2.368155 9.375479 -0.054388 4 8 0 1.084417 8.418273 4.470437 5 7 0 1.125780 11.197759 5.089105 6 7 0 2.143742 10.918692 5.934768 7 7 0 2.701433 12.623947 4.566408 8 7 0 -0.492434 7.381503 6.490009 9 7 0 3.769466 4.254658 11.989874 10 6 0 3.060361 11.797189 5.582694 11 6 0 1.479447 12.213722 4.284221 12 6 0 -0.101778 10.427966 5.116085 13 6 0 -0.055049 9.191347 4.179925 14 6 0 -1.351270 8.339414 4.374022 15 6 0 -1.369236 7.118141 3.444042 16 6 0 -1.478481 7.879643 5.803463 17 6 0 -2.193904 7.228566 8.034225 18 6 0 -0.874597 7.012628 7.765504 19 6 0 2.985453 4.722410 11.278443 20 6 0 0.120966 6.429658 8.682226 21 6 0 -0.114478 6.371215 10.060157 22 6 0 0.818235 5.809907 10.914099 23 6 0 2.013890 5.301707 10.397128 24 6 0 2.264376 5.361675 9.023630 25 6 0 1.322403 5.922160 8.177884 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179241 9.294622 1.966536 28 6 0 1.283835 9.733945 0.658681 29 6 0 0.321196 10.524500 0.058038 30 6 0 -0.790604 10.885538 0.808423 31 6 0 -0.892529 10.445718 2.114775 32 1 0 4.019155 11.848625 6.079456 33 1 0 0.823863 12.619186 3.527242 34 1 0 0.912125 7.972868 5.323130 35 1 0 -2.207682 8.975054 4.140856 36 1 0 -2.744175 7.002746 8.934828 37 1 0 -1.027552 6.781974 10.475304 38 1 0 0.628906 5.770715 11.980350 39 1 0 3.191609 4.967447 8.624417 40 1 0 1.511118 5.963267 7.112425 41 1 0 1.954124 8.677045 2.399302 42 1 0 0.441635 10.846928 -0.968926 43 1 0 -1.578957 11.502563 0.394464 44 1 0 -0.929814 11.080976 4.841719 45 1 0 -0.239754 10.104717 6.147102 46 1 0 -0.487254 6.499177 3.616927 47 1 0 -2.260348 6.514496 3.627481 48 1 0 -1.377486 7.428145 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918010 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799819 0.000000 5 N 5.482235 3.871093 5.596402 2.847806 0.000000 6 N 5.977739 5.174899 6.188850 3.085211 1.352506 7 N 7.665845 5.319707 5.658213 4.506844 2.188586 8 N 2.551354 5.245486 7.415392 2.764059 4.375495 9 N 9.341984 12.661361 13.162474 9.004838 10.139839 10 C 7.255112 5.837285 6.174182 4.069219 2.084599 11 C 6.630303 4.014012 5.260128 3.820491 1.343540 12 C 4.117953 2.996435 5.825984 2.421318 1.449209 13 C 4.045219 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697725 3.804021 5.594879 2.960447 5.057135 16 C 1.734535 4.218264 7.165790 2.938627 4.278127 17 C 1.718370 6.333000 9.531383 4.986319 5.953866 18 C 2.540022 6.338342 8.789153 4.083019 5.355365 19 C 8.187359 11.551364 12.266424 7.976358 9.148575 20 C 3.984786 7.620191 9.489792 4.756259 6.054334 21 C 4.699643 8.700307 10.839423 6.072295 7.038829 22 C 6.072252 9.922812 11.637151 6.956667 7.940661 23 C 6.758154 10.190901 11.222981 6.760368 7.982937 24 C 6.291547 9.291988 9.926319 5.609516 7.129991 25 C 4.977345 7.977243 8.988288 4.475755 6.116466 26 C 5.273671 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654524 3.657216 28 C 7.590326 4.070281 1.346371 4.037356 4.668660 29 C 7.836054 3.613990 2.350091 4.948531 5.139287 30 C 6.924173 2.343783 3.605895 4.797233 4.700452 31 C 5.610811 1.356928 4.059894 3.683476 3.672299 32 H 8.043559 6.911485 6.816619 4.792592 3.126666 33 H 6.810132 3.412980 5.072922 4.313371 2.133313 34 H 4.118317 4.772391 5.745002 0.977321 3.240423 35 H 2.847627 2.278102 6.220827 3.355077 4.117227 36 H 2.453610 7.246246 10.609985 6.049183 6.882170 37 H 4.423348 8.706495 11.363605 6.572391 7.290208 38 H 6.768852 10.780693 12.682832 7.975954 8.785724 39 H 7.115209 9.734188 9.768852 5.796897 7.455392 40 H 4.919324 7.364944 7.983791 3.631698 5.625141 41 H 6.569767 4.507229 2.584536 2.261184 3.778253 42 H 8.867653 4.502956 2.590950 5.991511 6.106626 43 H 7.360462 2.554612 4.506179 5.763676 5.426616 44 H 4.183689 2.295777 6.144687 3.359310 2.073718 45 H 3.538508 3.824739 6.766939 2.721898 2.044207 46 H 4.193561 4.642364 5.468549 2.623273 5.181299 47 H 3.433481 4.388078 6.569964 3.939847 5.961137 48 H 4.592865 3.471891 4.882131 3.367063 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433058 0.000000 9 N 9.149680 11.238040 7.628202 0.000000 10 C 1.317537 1.358380 5.739673 9.921923 0.000000 11 C 2.200613 1.319532 5.666052 11.312293 2.087780 12 C 2.439962 3.603120 3.364701 10.017247 3.477301 13 C 3.301194 4.419311 2.967040 9.999656 4.296971 14 C 4.615594 5.900732 2.476408 10.045316 5.734072 15 C 5.743598 6.938584 3.180576 10.374827 6.788863 16 C 4.730069 6.442857 1.300684 8.885558 5.999749 17 C 6.069589 8.068470 2.302822 7.749391 7.381708 18 C 5.264912 7.383028 1.381667 6.857042 6.568148 19 C 8.225402 10.371420 6.488109 1.157412 9.082932 20 C 5.638402 7.871975 2.467404 5.383559 6.859849 21 C 6.542013 8.786768 3.729542 4.825831 7.718061 22 C 7.256059 9.501093 4.874458 3.505118 8.324576 23 C 7.174959 9.385372 5.086530 2.591370 8.152617 24 C 6.358935 8.532200 4.254285 3.505622 7.340945 25 C 5.538185 7.736823 2.876149 4.827002 6.653681 26 C 4.022533 4.375434 4.426658 11.337054 4.657477 27 C 4.394853 4.490079 5.188095 11.514243 4.783101 28 C 5.475415 5.062808 6.534027 12.829532 5.626627 29 C 6.165470 5.513493 7.204906 13.912950 6.296395 30 C 5.906852 5.416534 6.681885 13.776344 6.201186 31 C 4.902550 4.865362 5.356507 12.553128 5.429391 32 H 2.098305 2.151006 6.362245 9.626200 1.081065 33 H 3.229542 2.145963 6.159866 12.257979 3.146821 34 H 3.250979 5.040515 1.919402 8.150764 4.394056 35 H 5.092223 6.131470 3.316625 10.936888 6.147814 36 H 6.944546 8.963015 3.345285 7.701481 8.241124 37 H 6.912742 9.107636 4.065509 5.629621 8.111785 38 H 8.083653 10.306730 5.830599 3.487353 9.119230 39 H 6.614345 8.679268 4.894439 3.488307 7.477612 40 H 5.132575 7.229364 2.532393 5.639946 6.226947 41 H 4.190520 4.564302 4.939429 10.715972 4.592717 42 H 7.110789 6.237340 8.277522 14.915193 7.119301 43 H 6.700326 6.081477 7.437697 14.683027 6.966191 44 H 3.266166 3.955062 4.073605 10.944312 4.121105 45 H 2.527586 4.182786 2.756324 9.188853 3.751504 46 H 5.641510 6.970082 3.005516 9.657317 6.672237 47 H 6.642027 7.926301 3.474376 10.554389 7.748526 48 H 6.090407 6.952465 4.187077 11.338865 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526381 1.506942 2.481671 17 C 7.239324 4.809229 4.825228 3.916771 4.664981 18 C 6.686720 4.391036 4.274909 3.672836 4.350958 19 C 10.358906 8.947570 8.922163 8.919692 9.277968 20 C 7.392112 5.362224 5.284754 4.937132 5.489380 21 C 8.368806 6.395407 6.521794 6.142930 6.775345 22 C 9.241285 7.469261 7.585899 7.340148 7.892926 23 C 9.242793 7.657937 7.619935 7.538552 7.942946 24 C 8.368313 6.821649 6.596029 6.599900 6.886227 25 C 7.400610 5.630736 5.344963 5.240326 5.575353 26 C 3.313266 2.515617 1.525463 2.537335 2.997961 27 C 3.739376 3.584011 2.536381 3.621035 3.662625 28 C 4.396828 4.719114 3.806072 4.763639 4.651822 29 C 4.696343 5.076619 4.348426 5.118541 5.091744 30 C 4.358712 4.386320 3.844262 4.417079 4.634067 31 C 3.668597 3.103783 2.557277 3.122685 3.614826 32 H 3.131498 4.464128 5.221924 6.638112 7.639217 33 H 1.080374 2.860538 3.598411 4.874904 5.922677 34 H 4.402957 2.664277 1.930553 2.481556 3.076709 35 H 4.909627 2.738038 2.163824 1.091717 2.153292 36 H 8.162193 5.770372 5.884766 4.952556 5.661493 37 H 8.609207 6.547636 6.810480 6.305240 7.047582 38 H 10.073041 8.327185 8.544890 8.268950 8.869988 39 H 8.618428 7.278190 6.937984 7.076282 7.229321 40 H 6.860607 5.149790 4.633889 4.619328 4.804915 41 H 4.035631 3.830583 2.733478 3.865119 3.816593 42 H 5.526367 6.123576 5.431235 6.168406 6.054535 43 H 4.998979 5.062660 4.689748 5.088638 5.344816 44 H 2.720010 1.089653 2.184922 2.812921 4.225003 45 H 3.297557 1.089277 2.176729 2.737805 4.183527 46 H 6.080231 4.222730 2.784160 2.169376 1.091283 47 H 6.848251 4.710691 3.511989 2.171192 1.091842 48 H 5.884078 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254439 5.761814 10.288135 6.767203 27 C 4.877259 7.243172 6.561537 10.529916 7.377564 28 C 6.126795 8.530547 7.910204 11.865510 8.754876 29 C 6.576018 8.989353 8.553841 12.909686 9.549055 30 C 5.870179 8.219179 7.962880 12.722581 9.092997 31 C 4.531501 6.861744 6.611896 11.479016 7.764492 32 H 6.786235 7.985497 7.083674 8.881495 7.164879 33 H 5.739794 7.647130 7.230568 11.274424 8.085677 34 H 2.440165 4.189443 3.174842 7.094358 3.780338 35 H 2.120359 4.267169 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644114 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290315 9.774555 6.919997 42 H 7.639168 10.054618 9.629361 13.927626 10.618844 43 H 6.510985 8.775600 8.659553 13.611220 9.864639 44 H 3.387406 5.160531 5.010291 9.858605 6.122777 45 H 2.569725 3.956283 3.547289 8.105667 4.479178 46 H 2.769325 4.791365 4.198137 8.597407 5.102158 47 H 2.685115 4.464717 4.392229 9.448132 5.588229 48 H 3.436938 5.698734 5.407191 10.257773 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070643 9.025598 7.924999 6.718398 27 C 8.702110 9.608978 9.365622 8.151574 7.069288 28 C 10.082211 10.990381 10.724508 9.489499 8.430280 29 C 10.838910 11.846033 11.706390 10.526754 9.387004 30 C 10.316532 11.422569 11.444982 10.360289 9.132846 31 C 8.963037 10.091857 10.173765 9.140341 7.882246 32 H 7.933154 8.371726 8.094784 7.336752 6.840969 33 H 9.088267 10.046491 10.107274 9.217202 8.168670 34 H 5.104765 5.995511 5.839044 4.726585 3.538835 35 H 6.797029 8.065430 8.393813 7.543030 6.170839 36 H 2.929249 4.246310 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263453 9.056076 8.681112 7.414153 6.432766 42 H 11.915617 12.911999 12.743965 11.543897 10.425605 43 H 11.040881 12.199000 12.304977 11.266953 10.007019 44 H 7.076631 8.228830 8.539784 7.771849 6.543383 45 H 5.409873 6.502999 6.797833 6.086175 4.904915 46 H 6.455273 7.445007 7.325352 6.172343 4.940662 47 H 6.782669 7.941595 8.097412 7.135863 5.821781 48 H 7.837339 8.942433 8.944959 7.838047 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612856 6.429514 7.189275 7.200354 33 H 3.166052 3.689827 4.094488 4.083596 3.606108 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762728 4.037454 4.989203 5.046326 4.094284 36 H 7.308995 8.318832 9.600985 10.029788 9.215800 37 H 8.331430 9.142345 10.508222 11.151011 10.504474 38 H 10.045927 10.630017 12.013172 12.838796 12.368847 39 H 8.148936 8.191547 9.476923 10.606741 10.581663 40 H 5.904834 6.139075 7.478000 8.484405 8.322687 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975771 4.040427 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319632 3.649042 4.727759 5.433462 5.217267 47 H 4.007837 4.724257 5.633814 5.956965 5.404928 48 H 2.671947 3.194774 3.927328 4.236444 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024655 4.982095 0.000000 35 H 2.827982 7.126645 4.779799 3.483582 0.000000 36 H 7.861029 8.796495 8.574222 5.230107 5.211525 37 H 9.129058 8.394265 9.261552 5.632537 6.806434 38 H 11.022704 9.124436 10.880928 7.017711 8.931500 39 H 9.437536 7.383243 9.494025 5.012694 8.081806 40 H 7.130666 6.480333 7.591252 2.756603 5.632988 41 H 3.363420 5.278902 4.253259 3.182829 4.521332 42 H 3.383811 7.967542 4.847940 6.933366 6.052492 43 H 2.132504 7.986097 4.103010 6.554082 4.562789 44 H 2.800209 5.158835 2.677560 3.644836 2.561066 45 H 4.099032 4.602619 3.783848 2.559402 3.028845 46 H 4.242157 7.415414 6.259519 2.653518 3.060121 47 H 4.428738 8.596352 6.840296 3.881579 2.514095 48 H 3.069372 7.887897 5.750519 3.754538 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814959 10.099477 7.351500 5.456590 42 H 11.091053 12.233265 13.909952 11.582871 9.502746 43 H 9.723369 11.145014 13.113409 11.541151 9.239230 44 H 6.056187 7.087189 9.032637 8.286747 6.107798 45 H 4.864747 5.513128 7.318806 6.656041 4.598805 46 H 5.798909 6.885437 8.468962 6.399624 4.061920 47 H 5.351673 6.963046 8.869691 7.555565 5.164556 48 H 6.691893 8.110853 9.929643 8.105697 5.719923 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490852 6.387161 6.050616 4.763282 4.411685 47 H 4.893549 6.870054 5.983102 4.908914 4.829180 48 H 3.558002 5.131489 4.544762 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492443348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000000 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3098 756. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000195 0.000000742 0.000000224 2 9 0.000000349 0.000001085 0.000000692 3 9 -0.000000460 0.000000426 -0.000000031 4 8 -0.000000214 -0.000000045 -0.000000002 5 7 0.000000725 -0.000000122 0.000000369 6 7 0.000000824 -0.000000632 0.000000138 7 7 0.000000876 -0.000000515 0.000000466 8 7 -0.000000097 -0.000000080 -0.000000156 9 7 -0.000000494 -0.000002140 -0.000001161 10 6 0.000000985 -0.000000830 0.000000403 11 6 0.000001030 -0.000000001 0.000000420 12 6 0.000000401 0.000000140 0.000000363 13 6 0.000000220 0.000000366 0.000000160 14 6 -0.000000208 0.000000598 0.000000236 15 6 -0.000000560 0.000000818 -0.000000057 16 6 -0.000000582 0.000000663 -0.000000103 17 6 -0.000000070 0.000000303 0.000000043 18 6 -0.000000247 -0.000000093 0.000000068 19 6 -0.000000347 -0.000001797 -0.000000906 20 6 -0.000000193 -0.000000497 -0.000000360 21 6 -0.000000067 -0.000000668 -0.000000308 22 6 -0.000000131 -0.000001069 -0.000000512 23 6 -0.000000435 -0.000001318 -0.000000770 24 6 -0.000000509 -0.000001212 -0.000000819 25 6 -0.000000412 -0.000000800 -0.000000570 26 6 -0.000000041 0.000000544 0.000000261 27 6 -0.000000200 0.000000392 0.000000064 28 6 -0.000000025 0.000000518 0.000000034 29 6 -0.000000080 0.000000970 0.000000330 30 6 0.000000122 0.000001161 0.000000512 31 6 0.000000159 0.000000925 0.000000558 32 1 0.000001032 -0.000001135 0.000000185 33 1 0.000000948 0.000000169 0.000000699 34 1 -0.000000118 -0.000000104 -0.000000246 35 1 -0.000000053 0.000000919 0.000000357 36 1 -0.000000008 0.000000261 0.000000069 37 1 0.000000083 -0.000000455 -0.000000153 38 1 -0.000000019 -0.000001206 -0.000000527 39 1 -0.000000662 -0.000001415 -0.000000951 40 1 -0.000000565 -0.000000652 -0.000000596 41 1 -0.000000298 0.000000091 -0.000000152 42 1 -0.000000065 0.000001102 0.000000391 43 1 0.000000265 0.000001431 0.000000737 44 1 0.000000657 0.000000468 0.000000598 45 1 0.000000541 0.000000049 0.000000345 46 1 -0.000000813 0.000000554 -0.000000285 47 1 -0.000000787 0.000001062 -0.000000067 48 1 -0.000000649 0.000001026 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000627 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 0.000000078 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 19 102 104 DE= 1.73D-11 DEPred=-1.14D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00252 0.00282 0.00306 0.00480 0.00791 Eigenvalues --- 0.00854 0.01058 0.01330 0.01580 0.01663 Eigenvalues --- 0.01855 0.01992 0.02119 0.02126 0.02139 Eigenvalues --- 0.02179 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02243 0.02246 0.02265 0.02277 0.02291 Eigenvalues --- 0.02300 0.02310 0.02332 0.02356 0.02482 Eigenvalues --- 0.02531 0.02950 0.03154 0.03508 0.04425 Eigenvalues --- 0.04871 0.05094 0.05190 0.05504 0.05551 Eigenvalues --- 0.05615 0.06012 0.06763 0.07186 0.07269 Eigenvalues --- 0.07819 0.08552 0.08809 0.09593 0.12825 Eigenvalues --- 0.15129 0.15780 0.15845 0.15981 0.15983 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16024 Eigenvalues --- 0.16030 0.16105 0.16258 0.17418 0.17695 Eigenvalues --- 0.19170 0.19704 0.21585 0.22020 0.22284 Eigenvalues --- 0.22895 0.23187 0.23472 0.23523 0.23732 Eigenvalues --- 0.24130 0.24614 0.24911 0.25005 0.25068 Eigenvalues --- 0.25279 0.25498 0.25813 0.27212 0.27771 Eigenvalues --- 0.28492 0.29465 0.29674 0.30552 0.31327 Eigenvalues --- 0.33133 0.33901 0.34445 0.34531 0.34661 Eigenvalues --- 0.34716 0.35045 0.35107 0.35475 0.35492 Eigenvalues --- 0.35557 0.35576 0.35609 0.35657 0.35767 Eigenvalues --- 0.35991 0.36077 0.36247 0.36495 0.37756 Eigenvalues --- 0.40034 0.40867 0.41057 0.42785 0.42894 Eigenvalues --- 0.43556 0.45370 0.46059 0.46121 0.47015 Eigenvalues --- 0.47236 0.47459 0.47661 0.47994 0.48291 Eigenvalues --- 0.48611 0.49367 0.51298 0.51797 0.52603 Eigenvalues --- 0.52862 0.53975 0.55902 0.57834 0.60261 Eigenvalues --- 0.67320 0.69850 1.31080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.34063606D-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= 2.51522989D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 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-1.07961 D48 -0.00996 -0.00000 0.00000 -0.00000 -0.00000 -0.00996 D49 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D50 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 D51 -1.05847 0.00000 0.00000 0.00000 0.00000 -1.05847 D52 -2.10662 -0.00000 0.00000 -0.00000 -0.00000 -2.10662 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00372 -0.00000 0.00000 0.00000 0.00000 1.00373 D55 3.09775 -0.00000 0.00000 0.00000 0.00000 3.09776 D56 -1.09494 -0.00000 0.00000 0.00000 0.00000 -1.09494 D57 -1.14028 0.00000 0.00000 0.00001 0.00001 -1.14027 D58 0.95375 0.00000 0.00000 0.00001 0.00001 0.95376 D59 3.04424 0.00000 0.00000 0.00001 0.00001 3.04425 D60 3.08035 -0.00000 0.00000 0.00000 0.00000 3.08035 D61 -1.10881 -0.00000 0.00000 0.00000 0.00000 -1.10880 D62 0.98169 -0.00000 0.00000 0.00000 0.00000 0.98169 D63 2.38683 -0.00000 0.00000 -0.00003 -0.00003 2.38680 D64 -0.78614 -0.00000 0.00000 -0.00002 -0.00002 -0.78616 D65 -1.74344 -0.00000 0.00000 -0.00003 -0.00003 -1.74347 D66 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-0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.947768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978116 7.926466 6.673804 2 9 0 -1.988855 10.819383 2.821661 3 9 0 2.368167 9.375491 -0.054383 4 8 0 1.084425 8.418282 4.470442 5 7 0 1.125765 11.197771 5.089105 6 7 0 2.143727 10.918713 5.934770 7 7 0 2.701404 12.623977 4.566416 8 7 0 -0.492431 7.381493 6.490005 9 7 0 3.769453 4.254614 11.989862 10 6 0 3.060339 11.797220 5.582702 11 6 0 1.479423 12.213740 4.284224 12 6 0 -0.101786 10.427967 5.116083 13 6 0 -0.055046 9.191347 4.179925 14 6 0 -1.351262 8.339406 4.374019 15 6 0 -1.369213 7.118129 3.444045 16 6 0 -1.478476 7.879643 5.803462 17 6 0 -2.193892 7.228601 8.034235 18 6 0 -0.874591 7.012637 7.765506 19 6 0 2.985443 4.722376 11.278433 20 6 0 0.120968 6.429657 8.682226 21 6 0 -0.114456 6.371250 10.060161 22 6 0 0.818254 5.809932 10.914101 23 6 0 2.013885 5.301684 10.397121 24 6 0 2.264351 5.361616 9.023619 25 6 0 1.322382 5.922112 8.177876 26 6 0 0.070077 9.649266 2.730204 27 6 0 1.179249 9.294628 1.966538 28 6 0 1.283843 9.733950 0.658683 29 6 0 0.321199 10.524497 0.058037 30 6 0 -0.790605 10.885528 0.808419 31 6 0 -0.892530 10.445710 2.114771 32 1 0 4.019130 11.848666 6.079466 33 1 0 0.823838 12.619199 3.527245 34 1 0 0.912130 7.972869 5.323131 35 1 0 -2.207677 8.975039 4.140844 36 1 0 -2.744159 7.002798 8.934845 37 1 0 -1.027512 6.782047 10.475314 38 1 0 0.628941 5.770769 11.980355 39 1 0 3.191565 4.967350 8.624399 40 1 0 1.511080 5.963192 7.112413 41 1 0 1.954136 8.677058 2.399307 42 1 0 0.441638 10.846924 -0.968928 43 1 0 -1.578962 11.502547 0.394457 44 1 0 -0.929828 11.080970 4.841714 45 1 0 -0.239762 10.104719 6.147100 46 1 0 -0.487230 6.499169 3.616941 47 1 0 -2.260324 6.514480 3.627479 48 1 0 -1.377455 7.428127 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917989 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647680 4.234243 4.799822 0.000000 5 N 5.482203 3.871090 5.596404 2.847808 0.000000 6 N 5.977708 5.174896 6.188850 3.085212 1.352506 7 N 7.665811 5.319705 5.658223 4.506851 2.188586 8 N 2.551354 5.245486 7.415394 2.764063 4.375507 9 N 9.341984 12.661367 13.162478 9.004842 10.139870 10 C 7.255080 5.837283 6.174188 4.069224 2.084599 11 C 6.630269 4.014010 5.260136 3.820498 1.343540 12 C 4.117921 2.996432 5.825984 2.421318 1.449210 13 C 4.045207 2.869669 4.882134 1.407275 2.499332 14 C 2.847137 2.994432 5.875233 2.438871 3.849320 15 C 3.697746 3.804024 5.594881 2.960444 5.057136 16 C 1.734534 4.218257 7.165792 2.938628 4.278124 17 C 1.718370 6.332984 9.531383 4.986314 5.953841 18 C 2.540022 6.338336 8.789154 4.083017 5.355361 19 C 8.187359 11.551369 12.266427 7.976361 9.148603 20 C 3.984786 7.620188 9.489793 4.756259 6.054341 21 C 4.699645 8.700295 10.839414 6.072282 7.038810 22 C 6.072253 9.922804 11.637143 6.956657 7.940652 23 C 6.758154 10.190904 11.222984 6.760370 7.982959 24 C 6.291546 9.292000 9.926333 5.609532 7.130041 25 C 4.977344 7.977254 8.988303 4.475774 6.116514 26 C 5.273661 2.369966 3.620787 2.360646 3.012766 27 C 6.427589 3.618425 2.346101 2.654526 3.657217 28 C 7.590321 4.070281 1.346371 4.037358 4.668661 29 C 7.836046 3.613990 2.350091 4.948533 5.139287 30 C 6.924160 2.343784 3.605895 4.797234 4.700451 31 C 5.610797 1.356928 4.059894 3.683476 3.672297 32 H 8.043529 6.911483 6.816625 4.792597 3.126666 33 H 6.810098 3.412979 5.072933 4.313378 2.133313 34 H 4.118311 4.772390 5.745002 0.977321 3.240432 35 H 2.847625 2.278098 6.220823 3.355078 4.117229 36 H 2.453610 7.246228 10.609985 6.049177 6.882138 37 H 4.423351 8.706473 11.363587 6.572368 7.290162 38 H 6.768853 10.780679 12.682818 7.975938 8.785700 39 H 7.115207 9.734209 9.768877 5.796925 7.455467 40 H 4.919320 7.364964 7.983818 3.631737 5.625217 41 H 6.569766 4.507229 2.584536 2.261187 3.778254 42 H 8.867646 4.502956 2.590950 5.991513 6.106626 43 H 7.360447 2.554612 4.506179 5.763677 5.426615 44 H 4.183651 2.295774 6.144688 3.359310 2.073718 45 H 3.538473 3.824738 6.766939 2.721897 2.044207 46 H 4.193579 4.642370 5.468559 2.623273 5.181302 47 H 3.433515 4.388078 6.569964 3.939847 5.961138 48 H 4.592885 3.471898 4.882126 3.367056 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446295 6.433072 0.000000 9 N 9.149717 11.238083 7.628201 0.000000 10 C 1.317537 1.358380 5.739688 9.921968 0.000000 11 C 2.200613 1.319532 5.666065 11.312328 2.087780 12 C 2.439962 3.603120 3.364709 10.017266 3.477301 13 C 3.301193 4.419315 2.967044 9.999662 4.296973 14 C 4.615595 5.900735 2.476406 10.045313 5.734075 15 C 5.743597 6.938589 3.180563 10.374806 6.788864 16 C 4.730067 6.442855 1.300684 8.885558 5.999748 17 C 6.069565 8.068444 2.302822 7.749391 7.381683 18 C 5.264909 7.383025 1.381667 6.857042 6.568146 19 C 8.225437 10.371458 6.488109 1.157412 9.082972 20 C 5.638412 7.871985 2.467404 5.383559 6.859860 21 C 6.541992 8.786745 3.729540 4.825831 7.718038 22 C 7.256050 9.501083 4.874456 3.505118 8.324565 23 C 7.174988 9.385403 5.086529 2.591370 8.152649 24 C 6.358999 8.532266 4.254286 3.505622 7.341016 25 C 5.538244 7.736881 2.876151 4.827002 6.653744 26 C 4.022532 4.375439 4.426660 11.337059 4.657479 27 C 4.394853 4.490088 5.188097 11.514248 4.783106 28 C 5.475414 5.062817 6.534028 12.829536 5.626631 29 C 6.165469 5.513500 7.204907 13.912956 6.296398 30 C 5.906850 5.416537 6.681885 13.776350 6.201187 31 C 4.902548 4.865365 5.356508 12.553133 5.429391 32 H 2.098306 2.151006 6.362261 9.626253 1.081066 33 H 3.229542 2.145963 6.159876 12.258010 3.146822 34 H 3.250989 5.040528 1.919404 8.150768 4.394068 35 H 5.092225 6.131472 3.316627 10.936891 6.147817 36 H 6.944514 8.962979 3.345285 7.701480 8.241089 37 H 6.912691 9.107581 4.065505 5.629622 8.111728 38 H 8.083626 10.306700 5.830596 3.487353 9.119199 39 H 6.614438 8.679368 4.894442 3.488307 7.477718 40 H 5.132667 7.229456 2.532396 5.639946 6.227046 41 H 4.190520 4.564312 4.939433 10.715976 4.592722 42 H 7.110788 6.237347 8.277523 14.915198 7.119305 43 H 6.700324 6.081479 7.437697 14.683034 6.966191 44 H 3.266166 3.955061 4.073611 10.944332 4.121105 45 H 2.527586 4.182784 2.756335 9.188873 3.751502 46 H 5.641510 6.970091 3.005499 9.657287 6.672242 47 H 6.642028 7.926305 3.474365 10.554367 7.748528 48 H 6.090403 6.952468 4.187065 11.338842 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799094 2.544393 1.563219 0.000000 15 C 5.897956 3.918815 2.562575 1.535152 0.000000 16 C 5.462750 2.976863 2.526379 1.506942 2.481672 17 C 7.239298 4.809206 4.825220 3.916771 4.664992 18 C 6.686716 4.391030 4.274906 3.672835 4.350955 19 C 10.358938 8.947587 8.922169 8.919690 9.277948 20 C 7.392120 5.362227 5.284755 4.937130 5.489370 21 C 8.368786 6.395391 6.521783 6.142926 6.775341 22 C 9.241275 7.469253 7.585892 7.340144 7.892917 23 C 9.242817 7.657951 7.619940 7.538550 7.942928 24 C 8.368368 6.821683 6.596046 6.599900 6.886202 25 C 7.400660 5.630769 5.344981 5.240325 5.575329 26 C 3.313270 2.515617 1.525462 2.537334 2.997963 27 C 3.739383 3.584011 2.536381 3.621036 3.662627 28 C 4.396835 4.719114 3.806072 4.763639 4.651824 29 C 4.696348 5.076619 4.348426 5.118540 5.091747 30 C 4.358715 4.386319 3.844261 4.417078 4.634070 31 C 3.668599 3.103781 2.557276 3.122683 3.614829 32 H 3.131498 4.464129 5.221926 6.638115 7.639220 33 H 1.080373 2.860539 3.598415 4.874906 5.922682 34 H 4.402969 2.664282 1.930554 2.481553 3.076699 35 H 4.909628 2.738041 2.163825 1.091717 2.153292 36 H 8.162159 5.770343 5.884755 4.952557 5.661508 37 H 8.609158 6.547600 6.810458 6.305235 7.047585 38 H 10.073015 8.327166 8.544876 8.268945 8.869983 39 H 8.618510 7.278241 6.938011 7.076283 7.229290 40 H 6.860685 5.149844 4.633921 4.619329 4.804882 41 H 4.035639 3.830583 2.733479 3.865120 3.816594 42 H 5.526372 6.123576 5.431235 6.168405 6.054538 43 H 4.998980 5.062659 4.689747 5.088636 5.344820 44 H 2.720010 1.089653 2.184921 2.812920 4.225003 45 H 3.297556 1.089277 2.176728 2.737806 4.183526 46 H 6.080240 4.222730 2.784162 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884081 4.244453 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869689 6.254432 5.761812 10.288140 6.767203 27 C 4.877260 7.243169 6.561537 10.529920 7.377566 28 C 6.126794 8.530544 7.910203 11.865514 8.754877 29 C 6.576016 8.989347 8.553838 12.909690 9.549055 30 C 5.870176 8.219170 7.962876 12.722585 9.092997 31 C 4.531497 6.861734 6.611892 11.479021 7.764491 32 H 6.786235 7.985473 7.083673 8.881542 7.164893 33 H 5.739791 7.647104 7.230564 11.274452 8.085684 34 H 2.440165 4.189438 3.174841 7.094361 3.780339 35 H 2.120360 4.267169 4.332010 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820196 2.742028 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.672999 3.401445 39 H 6.184531 5.870665 4.631904 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590109 2.148096 41 H 4.899691 7.145389 6.290317 9.774559 6.919999 42 H 7.639166 10.054612 9.629359 13.927631 10.618844 43 H 6.510980 8.775589 8.659549 13.611225 9.864638 44 H 3.387398 5.160504 5.010284 9.858622 6.122779 45 H 2.569720 3.956256 3.547283 8.105686 4.479182 46 H 2.769324 4.791373 4.198130 8.597379 5.102142 47 H 2.685119 4.464738 4.392230 9.448112 5.588221 48 H 3.436939 5.698744 5.407187 10.257751 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070636 9.025601 7.925014 6.718413 27 C 8.702100 9.608970 9.365626 8.151590 7.069304 28 C 10.082201 10.990373 10.724511 9.489513 8.430294 29 C 10.838900 11.846026 11.706393 10.526768 9.387017 30 C 10.316521 11.422562 11.444985 10.360302 9.132858 31 C 8.963026 10.091849 10.173768 9.140354 7.882259 32 H 7.933130 8.371716 8.094821 7.336833 6.841039 33 H 9.088248 10.046482 10.107296 9.217251 8.168713 34 H 5.104754 5.995503 5.839047 4.726601 3.538853 35 H 6.797029 8.065431 8.393815 7.543033 6.170843 36 H 2.929254 4.246313 5.260325 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263444 9.056068 8.681115 7.414169 6.432783 42 H 11.915607 12.911991 12.743968 11.543911 10.425618 43 H 11.040870 12.198992 12.304980 11.266966 10.007030 44 H 7.076615 8.228823 8.539798 7.771880 6.543412 45 H 5.409855 6.502991 6.797849 6.086211 4.904951 46 H 6.455263 7.444991 7.325326 6.172309 4.940630 47 H 6.782674 7.941593 8.097394 7.135833 5.821752 48 H 7.837334 8.942423 8.944940 7.838021 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612861 6.429518 7.189278 7.200355 33 H 3.166059 3.689836 4.094497 4.083604 3.606113 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762725 4.037451 4.989198 5.046320 4.094279 36 H 7.308987 8.318829 9.600982 10.029781 9.215789 37 H 8.331409 9.142326 10.508203 11.150992 10.504453 38 H 10.045913 10.630003 12.013158 12.838782 12.368833 39 H 8.148961 8.191573 9.476947 10.606765 10.581685 40 H 5.904861 6.139104 7.478027 8.484429 8.322709 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319640 3.649051 4.727769 5.433472 5.217277 47 H 4.007837 4.724258 5.633814 5.956964 5.404927 48 H 2.671946 3.194770 3.927326 4.236445 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466181 0.000000 33 H 3.108867 4.161423 0.000000 34 H 4.434558 5.024669 4.982106 0.000000 35 H 2.827977 7.126648 4.779800 3.483582 0.000000 36 H 7.861016 8.796460 8.574188 5.230102 5.211525 37 H 9.129037 8.394207 9.261506 5.632518 6.806432 38 H 11.022690 9.124402 10.880903 7.017698 8.931500 39 H 9.437559 7.383364 9.494099 5.012719 8.081810 40 H 7.130689 6.480440 7.591321 2.756642 5.632992 41 H 3.363420 5.278908 4.253268 3.182830 4.521331 42 H 3.383811 7.967546 4.847948 6.933366 6.052486 43 H 2.132504 7.986098 4.103013 6.554082 4.562783 44 H 2.800207 5.158834 2.677559 3.644840 2.561067 45 H 4.099031 4.602618 3.783847 2.559407 3.028850 46 H 4.242165 7.415419 6.259530 2.653505 3.060122 47 H 4.428737 8.596356 6.840299 3.881572 2.514093 48 H 3.069376 7.887896 5.750525 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317036 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814941 10.099463 7.351527 5.456623 42 H 11.091047 12.233246 13.909938 11.582894 9.502769 43 H 9.723355 11.144994 13.113396 11.541173 9.239250 44 H 6.056154 7.087153 9.032619 8.286793 6.107844 45 H 4.864714 5.513087 7.318786 6.656093 4.598861 46 H 5.798921 6.885435 8.468950 6.399582 4.061877 47 H 5.351700 6.963064 8.869696 7.555523 5.164511 48 H 6.691908 8.110855 9.929635 8.105665 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478994 5.974885 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490860 6.387172 6.050625 4.763283 4.411682 47 H 4.893550 6.870053 5.983101 4.908912 4.829180 48 H 3.557995 5.131490 4.544768 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724516 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491161266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000166 0.000000681 0.000000299 2 9 0.000000226 0.000001183 0.000000645 3 9 -0.000000425 0.000000399 -0.000000049 4 8 -0.000000145 0.000000112 -0.000000263 5 7 0.000000657 -0.000000488 0.000000553 6 7 0.000000614 -0.000000527 0.000000174 7 7 0.000001237 -0.000000585 0.000000565 8 7 -0.000000188 0.000000108 -0.000000277 9 7 -0.000000471 -0.000002119 -0.000001134 10 6 0.000000979 -0.000000614 0.000000091 11 6 0.000000833 -0.000000110 0.000000516 12 6 0.000000723 0.000000527 0.000000400 13 6 -0.000000096 0.000000083 0.000000279 14 6 -0.000000152 0.000000753 0.000000044 15 6 -0.000000713 0.000000736 -0.000000103 16 6 0.000000043 0.000000492 0.000000282 17 6 -0.000000044 0.000000236 0.000000096 18 6 -0.000000204 -0.000000031 -0.000000119 19 6 -0.000000401 -0.000001785 -0.000000978 20 6 -0.000000260 -0.000000531 -0.000000376 21 6 -0.000000081 -0.000000671 -0.000000256 22 6 -0.000000342 -0.000001045 -0.000000522 23 6 -0.000000246 -0.000001395 -0.000000772 24 6 -0.000000466 -0.000001150 -0.000000842 25 6 -0.000000454 -0.000000765 -0.000000580 26 6 0.000000199 0.000000552 0.000000189 27 6 -0.000000267 0.000000368 0.000000117 28 6 -0.000000201 0.000000615 -0.000000020 29 6 -0.000000017 0.000000921 0.000000452 30 6 0.000000093 0.000001145 0.000000576 31 6 0.000000273 0.000000948 0.000000305 32 1 0.000000982 -0.000001211 0.000000167 33 1 0.000000924 0.000000234 0.000000637 34 1 -0.000000187 -0.000000182 -0.000000069 35 1 0.000000012 0.000000891 0.000000422 36 1 -0.000000074 0.000000231 0.000000070 37 1 0.000000066 -0.000000529 -0.000000154 38 1 -0.000000068 -0.000001258 -0.000000507 39 1 -0.000000625 -0.000001337 -0.000000959 40 1 -0.000000499 -0.000000603 -0.000000595 41 1 -0.000000298 0.000000055 -0.000000119 42 1 -0.000000052 0.000001101 0.000000390 43 1 0.000000276 0.000001447 0.000000749 44 1 0.000000668 0.000000419 0.000000658 45 1 0.000000501 0.000000022 0.000000324 46 1 -0.000000761 0.000000578 -0.000000247 47 1 -0.000000744 0.000001084 -0.000000060 48 1 -0.000000655 0.000001016 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000070 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 19 105 DE= 1.55D-11 DEPred=-2.95D-11 R=-5.25D-01 Trust test=-5.25D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00239 0.00293 0.00297 0.00486 0.00614 Eigenvalues --- 0.00858 0.01043 0.01264 0.01568 0.01659 Eigenvalues --- 0.01854 0.01987 0.02126 0.02137 0.02151 Eigenvalues --- 0.02178 0.02191 0.02221 0.02232 0.02238 Eigenvalues --- 0.02242 0.02245 0.02264 0.02276 0.02289 Eigenvalues --- 0.02300 0.02313 0.02327 0.02356 0.02475 Eigenvalues --- 0.02533 0.02943 0.03124 0.03512 0.04397 Eigenvalues --- 0.04874 0.05017 0.05201 0.05448 0.05564 Eigenvalues --- 0.05616 0.05990 0.06778 0.07189 0.07436 Eigenvalues --- 0.07960 0.08569 0.08718 0.09601 0.12785 Eigenvalues --- 0.15226 0.15563 0.15833 0.15979 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16010 0.16017 Eigenvalues --- 0.16025 0.16094 0.16274 0.17471 0.17755 Eigenvalues --- 0.19079 0.19558 0.21552 0.22014 0.22061 Eigenvalues --- 0.22867 0.23098 0.23411 0.23480 0.23718 Eigenvalues --- 0.24185 0.24611 0.24962 0.25004 0.25085 Eigenvalues --- 0.25295 0.25812 0.25864 0.26875 0.27557 Eigenvalues --- 0.28485 0.29507 0.29709 0.30604 0.31448 Eigenvalues --- 0.33156 0.33848 0.34477 0.34558 0.34699 Eigenvalues --- 0.34724 0.34960 0.35063 0.35436 0.35502 Eigenvalues --- 0.35539 0.35574 0.35605 0.35625 0.35758 Eigenvalues --- 0.36008 0.36026 0.36154 0.36570 0.37861 Eigenvalues --- 0.39751 0.40726 0.41058 0.42790 0.42813 Eigenvalues --- 0.43605 0.45391 0.45912 0.46118 0.46994 Eigenvalues --- 0.47216 0.47489 0.47532 0.47908 0.48252 Eigenvalues --- 0.48614 0.49827 0.51107 0.51664 0.52546 Eigenvalues --- 0.52978 0.53961 0.55689 0.57105 0.60141 Eigenvalues --- 0.67205 0.70378 1.30969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.00430127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38728696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15740 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 0.00000 0.00000 -0.00001 -0.00001 1.27169 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 -0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11833 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 0.00000 0.00000 0.00000 0.00000 0.03449 D14 -1.55881 0.00000 0.00000 0.00000 0.00000 -1.55881 D15 2.58204 0.00000 0.00000 0.00000 0.00000 2.58204 D16 0.54245 -0.00000 0.00000 0.00000 0.00000 0.54245 D17 1.55323 0.00000 0.00000 -0.00000 -0.00000 1.55323 D18 -0.58911 -0.00000 0.00000 -0.00000 -0.00000 -0.58911 D19 -2.62870 -0.00000 0.00000 -0.00000 -0.00000 -2.62870 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01304 0.00000 0.00000 0.00000 0.00000 0.01304 D29 -3.14055 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.006362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926428 6.673793 2 9 0 -1.988850 10.819399 2.821668 3 9 0 2.368154 9.375478 -0.054389 4 8 0 1.084417 8.418272 4.470436 5 7 0 1.125781 11.197758 5.089105 6 7 0 2.143744 10.918689 5.934766 7 7 0 2.701432 12.623949 4.566410 8 7 0 -0.492434 7.381504 6.490009 9 7 0 3.769466 4.254660 11.989875 10 6 0 3.060363 11.797188 5.582693 11 6 0 1.479446 12.213724 4.284224 12 6 0 -0.101777 10.427965 5.116085 13 6 0 -0.055049 9.191346 4.179925 14 6 0 -1.351270 8.339414 4.374022 15 6 0 -1.369237 7.118141 3.444041 16 6 0 -1.478481 7.879643 5.803463 17 6 0 -2.193904 7.228564 8.034223 18 6 0 -0.874597 7.012628 7.765503 19 6 0 2.985453 4.722412 11.278443 20 6 0 0.120966 6.429658 8.682226 21 6 0 -0.114478 6.371215 10.060156 22 6 0 0.818235 5.809908 10.914100 23 6 0 2.013890 5.301708 10.397128 24 6 0 2.264376 5.361676 9.023631 25 6 0 1.322403 5.922161 8.177885 26 6 0 0.070073 9.649267 2.730204 27 6 0 1.179240 9.294621 1.966535 28 6 0 1.283834 9.733945 0.658680 29 6 0 0.321195 10.524500 0.058038 30 6 0 -0.790604 10.885539 0.808424 31 6 0 -0.892529 10.445719 2.114775 32 1 0 4.019157 11.848623 6.079453 33 1 0 0.823861 12.619190 3.527247 34 1 0 0.912126 7.972867 5.323130 35 1 0 -2.207681 8.975055 4.140856 36 1 0 -2.744175 7.002743 8.934826 37 1 0 -1.027553 6.781974 10.475304 38 1 0 0.628906 5.770716 11.980350 39 1 0 3.191610 4.967448 8.624418 40 1 0 1.511118 5.963268 7.112425 41 1 0 1.954123 8.677045 2.399301 42 1 0 0.441634 10.846928 -0.968926 43 1 0 -1.578957 11.502564 0.394465 44 1 0 -0.929813 11.080975 4.841720 45 1 0 -0.239753 10.104716 6.147102 46 1 0 -0.487256 6.499176 3.616927 47 1 0 -2.260350 6.514497 3.627480 48 1 0 -1.377485 7.428145 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918010 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799819 0.000000 5 N 5.482237 3.871092 5.596403 2.847807 0.000000 6 N 5.977741 5.174899 6.188848 3.085210 1.352505 7 N 7.665846 5.319706 5.658217 4.506846 2.188586 8 N 2.551354 5.245485 7.415392 2.764059 4.375494 9 N 9.341984 12.661360 13.162475 9.004838 10.139838 10 C 7.255114 5.837284 6.174182 4.069219 2.084599 11 C 6.630304 4.014011 5.260133 3.820494 1.343540 12 C 4.117954 2.996434 5.825984 2.421318 1.449209 13 C 4.045219 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875233 2.438870 3.849319 15 C 3.697724 3.804021 5.594879 2.960447 5.057136 16 C 1.734535 4.218263 7.165790 2.938627 4.278128 17 C 1.718370 6.332999 9.531383 4.986319 5.953867 18 C 2.540022 6.338342 8.789153 4.083019 5.355365 19 C 8.187359 11.551364 12.266425 7.976358 9.148574 20 C 3.984786 7.620190 9.489792 4.756259 6.054333 21 C 4.699643 8.700306 10.839423 6.072295 7.038829 22 C 6.072252 9.922811 11.637151 6.956667 7.940660 23 C 6.758154 10.190900 11.222982 6.760368 7.982935 24 C 6.291547 9.291987 9.926319 5.609515 7.129989 25 C 4.977345 7.977242 8.988288 4.475755 6.116465 26 C 5.273671 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654524 3.657216 28 C 7.590325 4.070281 1.346371 4.037356 4.668661 29 C 7.836054 3.613990 2.350091 4.948531 5.139287 30 C 6.924173 2.343784 3.605895 4.797233 4.700452 31 C 5.610811 1.356928 4.059894 3.683476 3.672299 32 H 8.043562 6.911485 6.816618 4.792592 3.126666 33 H 6.810132 3.412980 5.072930 4.313375 2.133313 34 H 4.118318 4.772391 5.745002 0.977321 3.240422 35 H 2.847627 2.278102 6.220826 3.355077 4.117227 36 H 2.453610 7.246246 10.609985 6.049184 6.882171 37 H 4.423348 8.706494 11.363605 6.572391 7.290208 38 H 6.768852 10.780691 12.682832 7.975955 8.785723 39 H 7.115208 9.734187 9.768853 5.796896 7.455390 40 H 4.919324 7.364943 7.983791 3.631698 5.625140 41 H 6.569767 4.507229 2.584536 2.261184 3.778253 42 H 8.867653 4.502956 2.590950 5.991511 6.106626 43 H 7.360462 2.554612 4.506179 5.763676 5.426616 44 H 4.183690 2.295777 6.144688 3.359310 2.073718 45 H 3.538510 3.824739 6.766938 2.721898 2.044207 46 H 4.193559 4.642365 5.468550 2.623274 5.181300 47 H 3.433479 4.388078 6.569963 3.939848 5.961138 48 H 4.592865 3.471892 4.882129 3.367062 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433059 0.000000 9 N 9.149678 11.238039 7.628202 0.000000 10 C 1.317537 1.358380 5.739674 9.921922 0.000000 11 C 2.200613 1.319532 5.666052 11.312292 2.087780 12 C 2.439962 3.603119 3.364700 10.017245 3.477301 13 C 3.301193 4.419312 2.967040 9.999655 4.296971 14 C 4.615594 5.900733 2.476408 10.045316 5.734073 15 C 5.743597 6.938586 3.180576 10.374828 6.788863 16 C 4.730070 6.442858 1.300684 8.885558 5.999750 17 C 6.069592 8.068471 2.302822 7.749391 7.381710 18 C 5.264912 7.383028 1.381667 6.857042 6.568149 19 C 8.225401 10.371420 6.488110 1.157412 9.082931 20 C 5.638402 7.871975 2.467404 5.383559 6.859850 21 C 6.542013 8.786767 3.729542 4.825831 7.718062 22 C 7.256059 9.501092 4.874458 3.505118 8.324576 23 C 7.174958 9.385372 5.086530 2.591370 8.152616 24 C 6.358933 8.532200 4.254285 3.505622 7.340944 25 C 5.538184 7.736823 2.876149 4.827002 6.653681 26 C 4.022531 4.375435 4.426657 11.337054 4.657477 27 C 4.394851 4.490082 5.188095 11.514244 4.783101 28 C 5.475413 5.062811 6.534027 12.829533 5.626627 29 C 6.165468 5.513495 7.204906 13.912951 6.296395 30 C 5.906851 5.416535 6.681884 13.776344 6.201185 31 C 4.902549 4.865363 5.356507 12.553127 5.429390 32 H 2.098305 2.151006 6.362245 9.626200 1.081065 33 H 3.229542 2.145963 6.159866 12.257978 3.146821 34 H 3.250977 5.040516 1.919402 8.150764 4.394055 35 H 5.092223 6.131470 3.316625 10.936888 6.147814 36 H 6.944549 8.963016 3.345285 7.701481 8.241126 37 H 6.912744 9.107635 4.065509 5.629621 8.111785 38 H 8.083654 10.306730 5.830599 3.487353 9.119230 39 H 6.614342 8.679268 4.894439 3.488307 7.477610 40 H 5.132572 7.229365 2.532393 5.639946 6.226947 41 H 4.190518 4.564306 4.939429 10.715972 4.592717 42 H 7.110787 6.237342 8.277522 14.915194 7.119301 43 H 6.700325 6.081477 7.437697 14.683027 6.966190 44 H 3.266166 3.955061 4.073604 10.944310 4.121105 45 H 2.527587 4.182785 2.756323 9.188851 3.751504 46 H 5.641510 6.970086 3.005516 9.657317 6.672238 47 H 6.642027 7.926303 3.474378 10.554392 7.748526 48 H 6.090405 6.952467 4.187076 11.338866 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481671 17 C 7.239324 4.809230 4.825229 3.916771 4.664980 18 C 6.686720 4.391036 4.274909 3.672836 4.350958 19 C 10.358906 8.947568 8.922163 8.919692 9.277969 20 C 7.392111 5.362223 5.284753 4.937132 5.489380 21 C 8.368805 6.395406 6.521794 6.142930 6.775345 22 C 9.241283 7.469260 7.585899 7.340148 7.892926 23 C 9.242792 7.657935 7.619935 7.538553 7.942946 24 C 8.368313 6.821647 6.596028 6.599900 6.886228 25 C 7.400610 5.630734 5.344963 5.240326 5.575353 26 C 3.313268 2.515617 1.525463 2.537334 2.997961 27 C 3.739380 3.584011 2.536381 3.621035 3.662625 28 C 4.396832 4.719114 3.806072 4.763638 4.651822 29 C 4.696346 5.076619 4.348426 5.118540 5.091744 30 C 4.358714 4.386320 3.844262 4.417079 4.634067 31 C 3.668598 3.103783 2.557277 3.122684 3.614826 32 H 3.131498 4.464129 5.221924 6.638112 7.639217 33 H 1.080374 2.860538 3.598414 4.874905 5.922680 34 H 4.402958 2.664276 1.930553 2.481557 3.076710 35 H 4.909627 2.738038 2.163824 1.091717 2.153292 36 H 8.162193 5.770372 5.884766 4.952556 5.661492 37 H 8.609206 6.547636 6.810480 6.305240 7.047582 38 H 10.073040 8.327184 8.544889 8.268950 8.869988 39 H 8.618428 7.278189 6.937984 7.076283 7.229322 40 H 6.860607 5.149788 4.633889 4.619328 4.804916 41 H 4.035635 3.830583 2.733478 3.865119 3.816593 42 H 5.526370 6.123577 5.431235 6.168405 6.054535 43 H 4.998980 5.062660 4.689748 5.088637 5.344816 44 H 2.720009 1.089653 2.184922 2.812921 4.225003 45 H 3.297556 1.089277 2.176728 2.737805 4.183527 46 H 6.080235 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171192 1.091842 48 H 5.884079 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717338 1.398343 26 C 3.869691 6.254440 5.761814 10.288135 6.767203 27 C 4.877259 7.243172 6.561537 10.529916 7.377565 28 C 6.126794 8.530547 7.910204 11.865511 8.754876 29 C 6.576018 8.989352 8.553840 12.909686 9.549054 30 C 5.870179 8.219179 7.962880 12.722580 9.092997 31 C 4.531501 6.861744 6.611896 11.479016 7.764491 32 H 6.786236 7.985500 7.083675 8.881494 7.164880 33 H 5.739795 7.647129 7.230568 11.274424 8.085677 34 H 2.440166 4.189444 3.174843 7.094357 3.780338 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644114 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673275 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774555 6.919997 42 H 7.639168 10.054617 9.629361 13.927627 10.618844 43 H 6.510984 8.775600 8.659553 13.611220 9.864639 44 H 3.387406 5.160531 5.010290 9.858603 6.122775 45 H 2.569725 3.956284 3.547289 8.105665 4.479176 46 H 2.769324 4.791363 4.198136 8.597408 5.102158 47 H 2.685115 4.464717 4.392230 9.448135 5.588230 48 H 3.436938 5.698733 5.407191 10.257774 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070643 9.025598 7.924999 6.718398 27 C 8.702110 9.608978 9.365623 8.151575 7.069289 28 C 10.082211 10.990381 10.724508 9.489499 8.430280 29 C 10.838910 11.846033 11.706390 10.526754 9.387004 30 C 10.316532 11.422569 11.444982 10.360289 9.132846 31 C 8.963037 10.091857 10.173765 9.140340 7.882245 32 H 7.933155 8.371726 8.094783 7.336752 6.840969 33 H 9.088266 10.046489 10.107273 9.217202 8.168670 34 H 5.104765 5.995511 5.839044 4.726585 3.538834 35 H 6.797029 8.065430 8.393813 7.543030 6.170839 36 H 2.929249 4.246310 5.260327 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263454 9.056076 8.681112 7.414153 6.432766 42 H 11.915617 12.911999 12.743965 11.543898 10.425605 43 H 11.040880 12.198999 12.304976 11.266953 10.007018 44 H 7.076630 8.228829 8.539782 7.771847 6.543381 45 H 5.409872 6.502998 6.797831 6.086173 4.904913 46 H 6.455272 7.445006 7.325352 6.172343 4.940662 47 H 6.782671 7.941596 8.097414 7.135866 5.821783 48 H 7.837339 8.942433 8.944959 7.838047 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612855 6.429513 7.189274 7.200353 33 H 3.166057 3.689834 4.094495 4.083603 3.606112 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.308996 8.318833 9.600985 10.029788 9.215800 37 H 8.331429 9.142345 10.508222 11.151011 10.504473 38 H 10.045927 10.630017 12.013173 12.838795 12.368846 39 H 8.148936 8.191547 9.476923 10.606741 10.581662 40 H 5.904833 6.139075 7.478000 8.484405 8.322686 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319634 3.649043 4.727760 5.433463 5.217269 47 H 4.007837 4.724257 5.633814 5.956964 5.404927 48 H 2.671946 3.194773 3.927327 4.236443 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434559 5.024655 4.982098 0.000000 35 H 2.827982 7.126645 4.779800 3.483583 0.000000 36 H 7.861029 8.796498 8.574221 5.230108 5.211525 37 H 9.129058 8.394267 9.261550 5.632537 6.806434 38 H 11.022703 9.124437 10.880926 7.017711 8.931500 39 H 9.437536 7.383241 9.494026 5.012693 8.081806 40 H 7.130666 6.480332 7.591253 2.756603 5.632988 41 H 3.363420 5.278901 4.253265 3.182829 4.521332 42 H 3.383811 7.967541 4.847947 6.933366 6.052492 43 H 2.132504 7.986096 4.103013 6.554082 4.562789 44 H 2.800209 5.158835 2.677558 3.644836 2.561066 45 H 4.099032 4.602619 3.783847 2.559401 3.028845 46 H 4.242159 7.415415 6.259524 2.653519 3.060121 47 H 4.428737 8.596353 6.840298 3.881581 2.514095 48 H 3.069372 7.887896 5.750523 3.754538 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814959 10.099477 7.351500 5.456590 42 H 11.091053 12.233265 13.909952 11.582871 9.502746 43 H 9.723369 11.145014 13.113408 11.541151 9.239229 44 H 6.056188 7.087188 9.032635 8.286745 6.107796 45 H 4.864748 5.513127 7.318804 6.656039 4.598803 46 H 5.798907 6.885436 8.468961 6.399625 4.061921 47 H 5.351672 6.963047 8.869692 7.555568 5.164559 48 H 6.691893 8.110853 9.929643 8.105698 5.719923 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514112 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490854 6.387162 6.050618 4.763283 4.411685 47 H 4.893549 6.870053 5.983101 4.908913 4.829180 48 H 3.558001 5.131488 4.544762 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491946391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000008 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 0.000000076 0.000000792 0.000000231 2 9 0.000000399 0.000001066 0.000000644 3 9 -0.000000418 0.000000420 -0.000000062 4 8 -0.000000198 -0.000000049 -0.000000027 5 7 0.000000758 -0.000000036 0.000000202 6 7 0.000000870 -0.000000616 0.000000280 7 7 0.000000810 -0.000000489 0.000000328 8 7 -0.000000092 -0.000000203 0.000000059 9 7 -0.000000302 -0.000002246 -0.000000995 10 6 0.000000979 -0.000000939 0.000000496 11 6 0.000001004 0.000000041 0.000000413 12 6 0.000000305 0.000000074 0.000000417 13 6 0.000000310 0.000000438 0.000000175 14 6 -0.000000251 0.000000531 0.000000184 15 6 -0.000000563 0.000000841 -0.000000092 16 6 -0.000000542 0.000000659 -0.000000009 17 6 0.000000007 0.000000330 0.000000055 18 6 -0.000000164 -0.000000060 -0.000000156 19 6 -0.000000865 -0.000001505 -0.000001360 20 6 -0.000000268 -0.000000469 -0.000000382 21 6 -0.000000064 -0.000000661 -0.000000279 22 6 0.000000095 -0.000001160 -0.000000534 23 6 -0.000000298 -0.000001397 -0.000000642 24 6 -0.000000541 -0.000001239 -0.000000635 25 6 -0.000000325 -0.000000850 -0.000000561 26 6 -0.000000027 0.000000554 0.000000222 27 6 -0.000000211 0.000000403 0.000000051 28 6 -0.000000035 0.000000497 0.000000115 29 6 -0.000000114 0.000000994 0.000000318 30 6 0.000000123 0.000001163 0.000000515 31 6 0.000000127 0.000000923 0.000000613 32 1 0.000001037 -0.000001127 0.000000181 33 1 0.000000988 0.000000128 0.000000732 34 1 -0.000000165 -0.000000107 -0.000000248 35 1 -0.000000055 0.000000932 0.000000349 36 1 -0.000000025 0.000000272 0.000000092 37 1 0.000000081 -0.000000431 -0.000000141 38 1 -0.000000040 -0.000001165 -0.000000555 39 1 -0.000000701 -0.000001422 -0.000000978 40 1 -0.000000577 -0.000000674 -0.000000586 41 1 -0.000000306 0.000000098 -0.000000162 42 1 -0.000000066 0.000001107 0.000000382 43 1 0.000000263 0.000001432 0.000000730 44 1 0.000000681 0.000000446 0.000000614 45 1 0.000000532 0.000000063 0.000000336 46 1 -0.000000801 0.000000552 -0.000000276 47 1 -0.000000776 0.000001067 -0.000000065 48 1 -0.000000656 0.000001024 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000113 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 19 37 51 102 106 DE= -1.59D-11 DEPred=-2.01D-11 R= 7.93D-01 Trust test= 7.93D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00221 0.00293 0.00319 0.00481 0.00837 Eigenvalues --- 0.00861 0.01093 0.01296 0.01592 0.01665 Eigenvalues --- 0.01855 0.01992 0.02126 0.02138 0.02151 Eigenvalues --- 0.02180 0.02191 0.02221 0.02232 0.02238 Eigenvalues --- 0.02243 0.02245 0.02265 0.02277 0.02291 Eigenvalues --- 0.02300 0.02320 0.02341 0.02366 0.02479 Eigenvalues --- 0.02532 0.02948 0.03187 0.03495 0.04427 Eigenvalues --- 0.04858 0.05150 0.05201 0.05499 0.05567 Eigenvalues --- 0.05615 0.06016 0.06772 0.07149 0.07230 Eigenvalues --- 0.07837 0.08546 0.08903 0.09608 0.12790 Eigenvalues --- 0.15213 0.15830 0.15847 0.15975 0.15983 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16022 Eigenvalues --- 0.16045 0.16146 0.16258 0.17493 0.17779 Eigenvalues --- 0.19194 0.19612 0.21573 0.22023 0.22300 Eigenvalues --- 0.22998 0.23300 0.23424 0.23499 0.23726 Eigenvalues --- 0.24209 0.24616 0.24948 0.25005 0.25086 Eigenvalues --- 0.25236 0.25638 0.25822 0.27268 0.27840 Eigenvalues --- 0.28373 0.29535 0.29710 0.30565 0.31437 Eigenvalues --- 0.33163 0.33936 0.34467 0.34574 0.34695 Eigenvalues --- 0.34727 0.35052 0.35154 0.35490 0.35495 Eigenvalues --- 0.35557 0.35578 0.35611 0.35663 0.35750 Eigenvalues --- 0.35999 0.36081 0.36288 0.36557 0.37895 Eigenvalues --- 0.40215 0.40991 0.41710 0.42765 0.42963 Eigenvalues --- 0.43591 0.45462 0.46051 0.46121 0.46991 Eigenvalues --- 0.47244 0.47486 0.47671 0.47906 0.48240 Eigenvalues --- 0.48622 0.49675 0.51362 0.51878 0.52579 Eigenvalues --- 0.52971 0.53984 0.55781 0.58616 0.60414 Eigenvalues --- 0.67406 0.70929 1.31586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.75056029D-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= 2.20800724D-03 Quartic linear search produced a step of -0.29718. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 0.00000 2.55587 R8 2.53892 0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 -0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 -0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 -0.00000 0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 -0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89643 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 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.273266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978135 7.926409 6.673786 2 9 0 -1.988853 10.819393 2.821666 3 9 0 2.368161 9.375488 -0.054385 4 8 0 1.084414 8.418267 4.470435 5 7 0 1.125779 11.197751 5.089112 6 7 0 2.143734 10.918683 5.934783 7 7 0 2.701437 12.623938 4.566428 8 7 0 -0.492434 7.381503 6.490005 9 7 0 3.769474 4.254676 11.989874 10 6 0 3.060357 11.797180 5.582717 11 6 0 1.479453 12.213714 4.284230 12 6 0 -0.101780 10.427960 5.116085 13 6 0 -0.055051 9.191342 4.179923 14 6 0 -1.351274 8.339412 4.374018 15 6 0 -1.369249 7.118145 3.444031 16 6 0 -1.478484 7.879635 5.803458 17 6 0 -2.193905 7.228552 8.034218 18 6 0 -0.874597 7.012625 7.765499 19 6 0 2.985460 4.722426 11.278442 20 6 0 0.120969 6.429661 8.682223 21 6 0 -0.114465 6.371241 10.060156 22 6 0 0.818251 5.809938 10.914100 23 6 0 2.013896 5.301718 10.397126 24 6 0 2.264372 5.361663 9.023626 25 6 0 1.322397 5.922145 8.177879 26 6 0 0.070073 9.649265 2.730204 27 6 0 1.179243 9.294624 1.966537 28 6 0 1.283839 9.733951 0.658683 29 6 0 0.321200 10.524505 0.058040 30 6 0 -0.790602 10.885540 0.808424 31 6 0 -0.892529 10.445717 2.114774 32 1 0 4.019147 11.848616 6.079486 33 1 0 0.823876 12.619178 3.527247 34 1 0 0.912123 7.972865 5.323130 35 1 0 -2.207684 8.975058 4.140858 36 1 0 -2.744175 7.002727 8.934821 37 1 0 -1.027532 6.782016 10.475304 38 1 0 0.628931 5.770765 11.980352 39 1 0 3.191597 4.967419 8.624411 40 1 0 1.511103 5.963233 7.112417 41 1 0 1.954126 8.677048 2.399303 42 1 0 0.441640 10.846936 -0.968923 43 1 0 -1.578956 11.502565 0.394465 44 1 0 -0.929814 11.080973 4.841717 45 1 0 -0.239762 10.104710 6.147101 46 1 0 -0.487266 6.499178 3.616906 47 1 0 -2.260360 6.514499 3.627473 48 1 0 -1.377506 7.428154 2.397799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918015 0.000000 3 F 8.714987 5.416650 0.000000 4 O 4.647686 4.234243 4.799820 0.000000 5 N 5.482242 3.871098 5.596401 2.847807 0.000000 6 N 5.977740 5.174904 6.188857 3.085216 1.352506 7 N 7.665852 5.319718 5.658216 4.506845 2.188586 8 N 2.551354 5.245481 7.415391 2.764054 4.375485 9 N 9.341983 12.661354 13.162468 9.004832 10.139819 10 C 7.255115 5.837293 6.174192 4.069223 2.084599 11 C 6.630313 4.014022 5.260124 3.820490 1.343540 12 C 4.117962 2.996435 5.825981 2.421319 1.449209 13 C 4.045223 2.869669 4.882134 1.407275 2.499332 14 C 2.847135 2.994430 5.875236 2.438871 3.849319 15 C 3.697719 3.804009 5.594885 2.960453 5.057138 16 C 1.734535 4.218262 7.165792 2.938626 4.278127 17 C 1.718370 6.333000 9.531384 4.986316 5.953864 18 C 2.540022 6.338339 8.789151 4.083014 5.355356 19 C 8.187358 11.551358 12.266418 7.976351 9.148555 20 C 3.984786 7.620186 9.489788 4.756253 6.054319 21 C 4.699645 8.700295 10.839412 6.072282 7.038798 22 C 6.072253 9.922800 11.637140 6.956655 7.940629 23 C 6.758154 10.190895 11.222975 6.760361 7.982917 24 C 6.291546 9.291988 9.926320 5.609517 7.129987 25 C 4.977344 7.977245 8.988291 4.475758 6.116467 26 C 5.273675 2.369966 3.620786 2.360646 3.012768 27 C 6.427597 3.618425 2.346101 2.654524 3.657216 28 C 7.590329 4.070281 1.346371 4.037356 4.668661 29 C 7.836058 3.613990 2.350091 4.948531 5.139289 30 C 6.924177 2.343784 3.605895 4.797233 4.700455 31 C 5.610815 1.356928 4.059894 3.683476 3.672303 32 H 8.043560 6.911494 6.816633 4.792598 3.126666 33 H 6.810145 3.412992 5.072910 4.313367 2.133313 34 H 4.118317 4.772390 5.745003 0.977321 3.240417 35 H 2.847628 2.278097 6.220832 3.355077 4.117223 36 H 2.453610 7.246249 10.609985 6.049181 6.882169 37 H 4.423350 8.706477 11.363590 6.572373 7.290166 38 H 6.768853 10.780676 12.682817 7.975939 8.785683 39 H 7.115206 9.734193 9.768859 5.796904 7.455400 40 H 4.919321 7.364953 7.983801 3.631711 5.625159 41 H 6.569769 4.507229 2.584536 2.261184 3.778251 42 H 8.867657 4.502956 2.590950 5.991511 6.106628 43 H 7.360466 2.554612 4.506179 5.763676 5.426621 44 H 4.183703 2.295777 6.144682 3.359310 2.073718 45 H 3.538514 3.824737 6.766938 2.721900 2.044207 46 H 4.193559 4.642351 5.468546 2.623279 5.181302 47 H 3.433469 4.388069 6.569972 3.939851 5.961138 48 H 4.592858 3.471874 4.882144 3.367075 5.264928 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446268 6.433047 0.000000 9 N 9.149653 11.238007 7.628202 0.000000 10 C 1.317537 1.358380 5.739661 9.921888 0.000000 11 C 2.200613 1.319532 5.666043 11.312268 2.087780 12 C 2.439961 3.603120 3.364695 10.017236 3.477301 13 C 3.301197 4.419314 2.967036 9.999650 4.296975 14 C 4.615594 5.900734 2.476408 10.045317 5.734074 15 C 5.743604 6.938589 3.180585 10.374842 6.788870 16 C 4.730066 6.442856 1.300684 8.885558 5.999747 17 C 6.069581 8.068466 2.302822 7.749390 7.381700 18 C 5.264897 7.383015 1.381667 6.857041 6.568133 19 C 8.225375 10.371388 6.488109 1.157412 9.082898 20 C 5.638380 7.871954 2.467404 5.383558 6.859825 21 C 6.541972 8.786727 3.729540 4.825830 7.718015 22 C 7.256017 9.501049 4.874456 3.505117 8.324527 23 C 7.174933 9.385343 5.086530 2.591370 8.152585 24 C 6.358929 8.532191 4.254288 3.505621 7.340935 25 C 5.538183 7.736819 2.876153 4.827001 6.653676 26 C 4.022539 4.375440 4.426654 11.337047 4.657485 27 C 4.394860 4.490083 5.188092 11.514237 4.783110 28 C 5.475422 5.062814 6.534025 12.829525 5.626637 29 C 6.165478 5.513503 7.204904 13.912944 6.296407 30 C 5.906859 5.416545 6.681882 13.776337 6.201197 31 C 4.902557 4.865373 5.356503 12.553121 5.429401 32 H 2.098305 2.151006 6.362232 9.626159 1.081065 33 H 3.229542 2.145963 6.159858 12.257956 3.146822 34 H 3.250974 5.040508 1.919398 8.150758 4.394050 35 H 5.092218 6.131469 3.316624 10.936886 6.147811 36 H 6.944537 8.963011 3.345285 7.701478 8.241115 37 H 6.912689 9.107584 4.065504 5.629621 8.111727 38 H 8.083601 10.306675 5.830596 3.487353 9.119169 39 H 6.614353 8.679273 4.894444 3.488307 7.477618 40 H 5.132595 7.229381 2.532399 5.639946 6.226966 41 H 4.190525 4.564302 4.939427 10.715965 4.592723 42 H 7.110797 6.237350 8.277520 14.915186 7.119314 43 H 6.700333 6.081490 7.437694 14.683021 6.966203 44 H 3.266165 3.955062 4.073602 10.944304 4.121105 45 H 2.527584 4.182785 2.756317 9.188844 3.751502 46 H 5.641519 6.970086 3.005532 9.657340 6.672246 47 H 6.642030 7.926305 3.474384 10.554404 7.748530 48 H 6.090417 6.952474 4.187085 11.338883 6.994764 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544392 1.563218 0.000000 15 C 5.897954 3.918816 2.562577 1.535153 0.000000 16 C 5.462754 2.976870 2.526381 1.506942 2.481672 17 C 7.239323 4.809231 4.825228 3.916772 4.664983 18 C 6.686711 4.391031 4.274906 3.672837 4.350966 19 C 10.358882 8.947559 8.922157 8.919693 9.277982 20 C 7.392096 5.362215 5.284749 4.937133 5.489391 21 C 8.368774 6.395387 6.521782 6.142928 6.775357 22 C 9.241250 7.469241 7.585887 7.340146 7.892939 23 C 9.242770 7.657926 7.619930 7.538553 7.942960 24 C 8.368307 6.821651 6.596031 6.599904 6.886240 25 C 7.400608 5.630740 5.344966 5.240330 5.575365 26 C 3.313268 2.515617 1.525463 2.537335 2.997960 27 C 3.739374 3.584009 2.536381 3.621038 3.662630 28 C 4.396827 4.719112 3.806072 4.763641 4.651825 29 C 4.696345 5.076618 4.348426 5.118541 5.091742 30 C 4.358718 4.386319 3.844262 4.417078 4.634061 31 C 3.668604 3.103782 2.557277 3.122683 3.614819 32 H 3.131499 4.464129 5.221928 6.638114 7.639227 33 H 1.080373 2.860539 3.598410 4.874905 5.922675 34 H 4.402950 2.664274 1.930553 2.481560 3.076722 35 H 4.909626 2.738032 2.163823 1.091717 2.153292 36 H 8.162194 5.770374 5.884766 4.952557 5.661494 37 H 8.609164 6.547607 6.810462 6.305234 7.047592 38 H 10.072997 8.327159 8.544874 8.268947 8.870002 39 H 8.618433 7.278200 6.937992 7.076289 7.229334 40 H 6.860623 5.149808 4.633902 4.619336 4.804925 41 H 4.035625 3.830581 2.733478 3.865123 3.816602 42 H 5.526369 6.123575 5.431235 6.168407 6.054533 43 H 4.998987 5.062659 4.689747 5.088636 5.344808 44 H 2.720011 1.089653 2.184922 2.812921 4.225001 45 H 3.297557 1.089277 2.176729 2.737802 4.183527 46 H 6.080232 4.222731 2.784159 2.169376 1.091283 47 H 6.848253 4.710690 3.511990 2.171192 1.091842 48 H 5.884082 4.244454 2.834376 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605413 5.699633 0.000000 20 C 3.598328 2.533136 1.473561 4.226146 0.000000 21 C 4.717550 3.027124 2.500925 3.716496 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433957 2.792189 24 C 5.542440 4.933603 3.763201 2.452099 2.418956 25 C 4.161080 3.753894 2.487164 3.717337 1.398343 26 C 3.869691 6.254440 5.761811 10.288129 6.767198 27 C 4.877260 7.243172 6.561535 10.529909 7.377560 28 C 6.126796 8.530548 7.910202 11.865504 8.754872 29 C 6.576019 8.989353 8.553839 12.909679 9.549051 30 C 5.870179 8.219180 7.962878 12.722574 9.092993 31 C 4.531501 6.861745 6.611893 11.479010 7.764487 32 H 6.786232 7.985486 7.083656 8.881455 7.164852 33 H 5.739796 7.647133 7.230562 11.274403 8.085665 34 H 2.440166 4.189440 3.174838 7.094351 3.780332 35 H 2.120359 4.267169 4.332007 9.797894 5.703128 36 H 3.489466 1.079296 2.205161 6.597049 2.932791 37 H 4.820194 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.672999 3.401445 39 H 6.184533 5.870663 4.631904 2.673274 3.401507 40 H 3.784654 4.022168 2.686876 4.590108 2.148096 41 H 4.899689 7.145388 6.290313 9.774548 6.919993 42 H 7.639169 10.054619 9.629359 13.927620 10.618840 43 H 6.510984 8.775601 8.659551 13.611213 9.864635 44 H 3.387410 5.160536 5.010290 9.858596 6.122772 45 H 2.569724 3.956283 3.547284 8.105658 4.479169 46 H 2.769329 4.791373 4.198152 8.597430 5.102178 47 H 2.685113 4.464716 4.392235 9.448146 5.588239 48 H 3.436939 5.698735 5.407198 10.257790 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031668 9.070632 9.025592 7.925001 6.718401 27 C 8.702098 9.608966 9.365617 8.151576 7.069291 28 C 10.082200 10.990370 10.724502 9.489500 8.430282 29 C 10.838899 11.846022 11.706384 10.526755 9.387007 30 C 10.316521 11.422558 11.444976 10.360290 9.132848 31 C 8.963025 10.091845 10.173759 9.140342 7.882248 32 H 7.933102 8.371670 8.094746 7.336740 6.840963 33 H 9.088240 10.046461 10.107255 9.217198 8.168669 34 H 5.104752 5.995499 5.839038 4.726587 3.538838 35 H 6.797023 8.065424 8.393810 7.543031 6.170842 36 H 2.929254 4.246313 5.260324 5.271292 4.275234 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263443 9.056064 8.681106 7.414154 6.432769 42 H 11.915607 12.911987 12.743959 11.543899 10.425607 43 H 11.040870 12.198989 12.304971 11.266954 10.007021 44 H 7.076615 8.228814 8.539777 7.771853 6.543389 45 H 5.409851 6.502979 6.797824 6.086179 4.904921 46 H 6.455294 7.445030 7.325374 6.172363 4.940680 47 H 6.782684 7.941610 8.097425 7.135873 5.821789 48 H 7.837350 8.942447 8.944975 7.838064 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625835 5.612868 6.429528 7.189290 7.200368 33 H 3.166051 3.689819 4.094479 4.083593 3.606111 34 H 3.200411 3.617336 4.999666 5.880581 5.636090 35 H 2.762730 4.037458 4.989207 5.046329 4.094286 36 H 7.308996 8.318833 9.600986 10.029789 9.215802 37 H 8.331412 9.142329 10.508207 11.150995 10.504457 38 H 10.045911 10.630001 12.013157 12.838780 12.368831 39 H 8.148943 8.191554 9.476929 10.606748 10.581669 40 H 5.904845 6.139086 7.478011 8.484416 8.322697 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988210 4.920620 4.975766 4.040424 45 H 3.461013 4.488533 5.708025 6.129239 5.423522 46 H 3.319625 3.649039 4.727753 5.433452 5.217255 47 H 4.007838 4.724263 5.633820 5.956966 5.404926 48 H 2.671949 3.194786 3.927337 4.236444 3.850205 31 32 33 34 35 31 C 0.000000 32 H 6.466191 0.000000 33 H 3.108868 4.161424 0.000000 34 H 4.434559 5.024651 4.982088 0.000000 35 H 2.827982 7.126643 4.779799 3.483583 0.000000 36 H 7.861031 8.796482 8.574227 5.230104 5.211525 37 H 9.129041 8.394201 9.261515 5.632520 6.806423 38 H 11.022688 9.124366 10.880890 7.017696 8.931492 39 H 9.437542 7.383249 9.494030 5.012701 8.081810 40 H 7.130676 6.480352 7.591267 2.756619 5.632995 41 H 3.363420 5.278912 4.253247 3.182831 4.521337 42 H 3.383811 7.967559 4.847936 6.933366 6.052496 43 H 2.132504 7.986111 4.103017 6.554082 4.562790 44 H 2.800206 5.158834 2.677562 3.644835 2.561060 45 H 4.099030 4.602616 3.783848 2.559400 3.028835 46 H 4.242146 7.415426 6.259515 2.653534 3.060121 47 H 4.428734 8.596358 6.840296 3.881589 2.514098 48 H 3.069363 7.887913 5.750518 3.754554 2.473936 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282693 4.951729 4.298252 0.000000 40 H 4.744375 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814943 10.099462 7.351507 5.456602 42 H 11.091055 12.233249 13.909936 11.582877 9.502756 43 H 9.723372 11.144997 13.113393 11.541158 9.239239 44 H 6.056195 7.087163 9.032614 8.286758 6.107816 45 H 4.864748 5.513095 7.318779 6.656054 4.598825 46 H 5.798915 6.885456 8.468986 6.399643 4.061935 47 H 5.351671 6.963061 8.869709 7.555573 5.164558 48 H 6.691893 8.110861 9.929656 8.105715 5.719937 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478990 5.974880 4.514108 0.000000 45 H 4.571363 7.187003 6.069618 1.770110 0.000000 46 H 3.490855 6.387151 6.050602 4.763281 4.411690 47 H 4.893558 6.870056 5.983097 4.908912 4.829178 48 H 3.558020 5.131489 4.544750 4.417719 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298964 0.0724520 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494391762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000035 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3113 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2370 2301. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000031 0.000000897 0.000000400 2 9 0.000000279 0.000001173 0.000000664 3 9 -0.000000384 0.000000386 -0.000000089 4 8 -0.000000131 0.000000128 -0.000000224 5 7 0.000000643 -0.000000369 0.000000405 6 7 0.000000649 -0.000000537 0.000000138 7 7 0.000001210 -0.000000483 0.000000461 8 7 -0.000000337 -0.000000018 -0.000000204 9 7 -0.000000577 -0.000002059 -0.000001234 10 6 0.000000908 -0.000000789 0.000000182 11 6 0.000000886 -0.000000178 0.000000713 12 6 0.000000678 0.000000286 0.000000427 13 6 -0.000000021 0.000000365 0.000000238 14 6 -0.000000207 0.000000691 0.000000174 15 6 -0.000000500 0.000000897 0.000000007 16 6 0.000000144 0.000000419 0.000000222 17 6 -0.000000211 0.000000165 0.000000063 18 6 -0.000000074 0.000000039 -0.000000290 19 6 -0.000000162 -0.000001924 -0.000000757 20 6 -0.000000257 -0.000000556 -0.000000261 21 6 -0.000000080 -0.000000612 -0.000000347 22 6 -0.000000319 -0.000001084 -0.000000547 23 6 -0.000000372 -0.000001337 -0.000000768 24 6 -0.000000485 -0.000001093 -0.000000920 25 6 -0.000000455 -0.000000827 -0.000000601 26 6 0.000000017 0.000000576 0.000000249 27 6 -0.000000151 0.000000367 -0.000000004 28 6 -0.000000299 0.000000614 0.000000123 29 6 -0.000000033 0.000000949 0.000000402 30 6 0.000000184 0.000001132 0.000000508 31 6 0.000000250 0.000000946 0.000000388 32 1 0.000001012 -0.000001168 0.000000148 33 1 0.000000915 0.000000239 0.000000605 34 1 -0.000000253 -0.000000285 -0.000000086 35 1 -0.000000108 0.000000804 0.000000286 36 1 -0.000000058 0.000000231 0.000000076 37 1 0.000000065 -0.000000540 -0.000000150 38 1 -0.000000063 -0.000001269 -0.000000499 39 1 -0.000000617 -0.000001339 -0.000000944 40 1 -0.000000513 -0.000000573 -0.000000583 41 1 -0.000000313 0.000000061 -0.000000143 42 1 -0.000000069 0.000001094 0.000000409 43 1 0.000000268 0.000001439 0.000000749 44 1 0.000000639 0.000000450 0.000000586 45 1 0.000000532 0.000000065 0.000000343 46 1 -0.000000777 0.000000543 -0.000000225 47 1 -0.000000787 0.000001060 -0.000000086 48 1 -0.000000636 0.000001024 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000073 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 19 107 DE= 4.55D-13 DEPred=-1.27D-11 R=-3.57D-02 Trust test=-3.57D-02 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00223 0.00292 0.00301 0.00491 0.00611 Eigenvalues --- 0.00856 0.01042 0.01268 0.01567 0.01657 Eigenvalues --- 0.01854 0.01986 0.02126 0.02137 0.02161 Eigenvalues --- 0.02178 0.02190 0.02221 0.02232 0.02238 Eigenvalues --- 0.02242 0.02245 0.02264 0.02276 0.02288 Eigenvalues --- 0.02300 0.02319 0.02331 0.02360 0.02473 Eigenvalues --- 0.02531 0.02944 0.03075 0.03500 0.04405 Eigenvalues --- 0.04860 0.05037 0.05219 0.05440 0.05566 Eigenvalues --- 0.05617 0.05994 0.06791 0.07205 0.07433 Eigenvalues --- 0.07937 0.08537 0.08710 0.09609 0.12771 Eigenvalues --- 0.15267 0.15570 0.15838 0.15974 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16009 0.16015 Eigenvalues --- 0.16026 0.16085 0.16279 0.17462 0.17760 Eigenvalues --- 0.19090 0.19588 0.21511 0.22019 0.22081 Eigenvalues --- 0.22844 0.23107 0.23372 0.23492 0.23708 Eigenvalues --- 0.24185 0.24609 0.24976 0.25005 0.25084 Eigenvalues --- 0.25250 0.25816 0.25923 0.26866 0.27783 Eigenvalues --- 0.28399 0.29559 0.29700 0.30567 0.31400 Eigenvalues --- 0.33165 0.34054 0.34460 0.34557 0.34702 Eigenvalues --- 0.34724 0.34973 0.35131 0.35399 0.35502 Eigenvalues --- 0.35539 0.35575 0.35605 0.35628 0.35748 Eigenvalues --- 0.36007 0.36013 0.36156 0.36595 0.37904 Eigenvalues --- 0.39990 0.40806 0.40989 0.42749 0.42813 Eigenvalues --- 0.43591 0.45390 0.45974 0.46119 0.47012 Eigenvalues --- 0.47190 0.47457 0.47579 0.47841 0.48247 Eigenvalues --- 0.48616 0.49852 0.51176 0.51674 0.52700 Eigenvalues --- 0.53094 0.53961 0.55688 0.57549 0.60126 Eigenvalues --- 0.67477 0.71324 1.30769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.71079110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22580663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91520 -0.00000 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0.00000 -3.14055 D30 0.92747 0.00000 0.00000 0.00001 0.00001 0.92748 D31 3.04251 -0.00000 0.00000 0.00000 0.00000 3.04252 D32 -1.12208 0.00000 0.00000 0.00001 0.00001 -1.12207 D33 3.05316 -0.00000 0.00000 0.00001 0.00001 3.05316 D34 -1.11499 -0.00000 0.00000 0.00000 0.00000 -1.11498 D35 1.00361 0.00000 0.00000 0.00001 0.00001 1.00361 D36 -1.13975 0.00000 0.00000 0.00000 0.00000 -1.13975 D37 0.97529 0.00000 0.00000 0.00000 0.00000 0.97529 D38 3.09388 0.00000 0.00000 0.00001 0.00001 3.09389 D39 -1.05533 0.00000 0.00000 0.00001 0.00001 -1.05532 D40 1.07456 -0.00000 0.00000 0.00000 0.00000 1.07456 D41 3.14000 0.00000 0.00000 0.00001 0.00001 3.14001 D42 3.11846 0.00000 0.00000 0.00001 0.00001 3.11847 D43 -1.03484 -0.00000 0.00000 0.00001 0.00001 -1.03484 D44 1.03060 0.00000 0.00000 0.00001 0.00001 1.03061 D45 1.00824 0.00000 0.00000 0.00001 0.00001 1.00825 D46 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13813 D47 -1.07962 0.00000 0.00000 0.00001 0.00001 -1.07961 D48 -0.00996 0.00000 0.00000 0.00000 0.00000 -0.00996 D49 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D50 2.06770 -0.00000 0.00000 0.00000 0.00000 2.06771 D51 -1.05847 -0.00000 0.00000 0.00000 0.00000 -1.05847 D52 -2.10663 0.00000 0.00000 0.00000 0.00000 -2.10662 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00372 0.00000 0.00000 0.00000 0.00000 1.00372 D55 3.09775 0.00000 0.00000 0.00000 0.00000 3.09775 D56 -1.09494 0.00000 0.00000 0.00001 0.00001 -1.09494 D57 -1.14029 -0.00000 0.00000 0.00001 0.00001 -1.14028 D58 0.95374 -0.00000 0.00000 0.00001 0.00001 0.95375 D59 3.04424 -0.00000 0.00000 0.00001 0.00001 3.04424 D60 3.08034 0.00000 0.00000 0.00001 0.00001 3.08035 D61 -1.10881 0.00000 0.00000 0.00001 0.00001 -1.10881 D62 0.98168 0.00000 0.00000 0.00001 0.00001 0.98169 D63 2.38684 0.00000 0.00000 -0.00001 -0.00001 2.38683 D64 -0.78613 0.00000 0.00000 -0.00002 -0.00002 -0.78614 D65 -1.74343 -0.00000 0.00000 -0.00002 -0.00002 -1.74344 D66 1.36679 -0.00000 0.00000 -0.00002 -0.00002 1.36677 D67 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0.00000 0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.11767 0.00000 0.00000 -0.00000 -0.00000 -3.11767 D88 0.01491 -0.00000 0.00000 -0.00000 -0.00000 0.01491 D89 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D90 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D91 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D92 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D93 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D94 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D95 -0.00351 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D96 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.801215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978129 7.926436 6.673797 2 9 0 -1.988850 10.819397 2.821666 3 9 0 2.368155 9.375477 -0.054388 4 8 0 1.084418 8.418273 4.470438 5 7 0 1.125780 11.197761 5.089103 6 7 0 2.143746 10.918692 5.934760 7 7 0 2.701428 12.623955 4.566406 8 7 0 -0.492434 7.381503 6.490010 9 7 0 3.769463 4.254652 11.989873 10 6 0 3.060362 11.797193 5.582686 11 6 0 1.479441 12.213729 4.284223 12 6 0 -0.101776 10.427966 5.116085 13 6 0 -0.055048 9.191347 4.179926 14 6 0 -1.351269 8.339415 4.374023 15 6 0 -1.369235 7.118140 3.444044 16 6 0 -1.478480 7.879645 5.803465 17 6 0 -2.193903 7.228570 8.034227 18 6 0 -0.874597 7.012630 7.765505 19 6 0 2.985451 4.722405 11.278442 20 6 0 0.120965 6.429657 8.682227 21 6 0 -0.114480 6.371210 10.060157 22 6 0 0.818233 5.809900 10.914099 23 6 0 2.013889 5.301703 10.397127 24 6 0 2.264376 5.361676 9.023630 25 6 0 1.322403 5.922163 8.177885 26 6 0 0.070074 9.649266 2.730205 27 6 0 1.179242 9.294621 1.966537 28 6 0 1.283836 9.733943 0.658681 29 6 0 0.321197 10.524498 0.058038 30 6 0 -0.790603 10.885536 0.808422 31 6 0 -0.892528 10.445717 2.114774 32 1 0 4.019158 11.848629 6.079444 33 1 0 0.823853 12.619195 3.527249 34 1 0 0.912126 7.972868 5.323131 35 1 0 -2.207681 8.975054 4.140855 36 1 0 -2.744174 7.002752 8.934830 37 1 0 -1.027556 6.781967 10.475305 38 1 0 0.628902 5.770705 11.980349 39 1 0 3.191611 4.967451 8.624417 40 1 0 1.511119 5.963273 7.112426 41 1 0 1.954125 8.677045 2.399303 42 1 0 0.441636 10.846925 -0.968927 43 1 0 -1.578957 11.502561 0.394463 44 1 0 -0.929814 11.080975 4.841720 45 1 0 -0.239751 10.104718 6.147103 46 1 0 -0.487252 6.499176 3.616931 47 1 0 -2.260347 6.514495 3.627484 48 1 0 -1.377484 7.428142 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647685 4.234244 4.799819 0.000000 5 N 5.482233 3.871092 5.596402 2.847808 0.000000 6 N 5.977740 5.174898 6.188842 3.085209 1.352505 7 N 7.665842 5.319704 5.658217 4.506850 2.188586 8 N 2.551354 5.245486 7.415392 2.764060 4.375497 9 N 9.341984 12.661362 13.162474 9.004839 10.139845 10 C 7.255112 5.837282 6.174177 4.069220 2.084599 11 C 6.630299 4.014010 5.260136 3.820498 1.343540 12 C 4.117951 2.996435 5.825984 2.421318 1.449209 13 C 4.045218 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697727 3.804022 5.594879 2.960446 5.057135 16 C 1.734535 4.218263 7.165790 2.938627 4.278127 17 C 1.718370 6.332999 9.531383 4.986319 5.953866 18 C 2.540022 6.338342 8.789153 4.083019 5.355367 19 C 8.187359 11.551365 12.266423 7.976358 9.148580 20 C 3.984786 7.620191 9.489792 4.756259 6.054337 21 C 4.699643 8.700309 10.839424 6.072297 7.038836 22 C 6.072252 9.922814 11.637151 6.956669 7.940668 23 C 6.758154 10.190902 11.222981 6.760368 7.982941 24 C 6.291547 9.291987 9.926317 5.609514 7.129992 25 C 4.977345 7.977242 8.988286 4.475754 6.116467 26 C 5.273670 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654524 3.657215 28 C 7.590325 4.070281 1.346371 4.037356 4.668660 29 C 7.836054 3.613990 2.350091 4.948531 5.139286 30 C 6.924172 2.343783 3.605894 4.797233 4.700450 31 C 5.610810 1.356928 4.059894 3.683476 3.672297 32 H 8.043561 6.911483 6.816610 4.792592 3.126666 33 H 6.810126 3.412978 5.072938 4.313380 2.133313 34 H 4.118317 4.772391 5.745001 0.977321 3.240425 35 H 2.847627 2.278102 6.220826 3.355077 4.117227 36 H 2.453610 7.246246 10.609985 6.049183 6.882170 37 H 4.423348 8.706498 11.363607 6.572394 7.290217 38 H 6.768851 10.780696 12.682833 7.975957 8.785732 39 H 7.115209 9.734186 9.768849 5.796894 7.455392 40 H 4.919324 7.364941 7.983787 3.631694 5.625138 41 H 6.569767 4.507229 2.584536 2.261184 3.778252 42 H 8.867653 4.502956 2.590950 5.991511 6.106625 43 H 7.360461 2.554612 4.506179 5.763676 5.426615 44 H 4.183684 2.295778 6.144689 3.359310 2.073717 45 H 3.538506 3.824741 6.766938 2.721897 2.044207 46 H 4.193562 4.642365 5.468550 2.623272 5.181299 47 H 3.433484 4.388079 6.569964 3.939847 5.961138 48 H 4.592867 3.471892 4.882130 3.367062 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446285 6.433063 0.000000 9 N 9.149687 11.238051 7.628202 0.000000 10 C 1.317537 1.358380 5.739679 9.921935 0.000000 11 C 2.200613 1.319532 5.666056 11.312301 2.087780 12 C 2.439962 3.603119 3.364702 10.017248 3.477301 13 C 3.301191 4.419313 2.967040 9.999656 4.296971 14 C 4.615594 5.900733 2.476407 10.045315 5.734073 15 C 5.743596 6.938587 3.180574 10.374824 6.788862 16 C 4.730071 6.442858 1.300684 8.885558 5.999751 17 C 6.069593 8.068471 2.302822 7.749391 7.381712 18 C 5.264917 7.383032 1.381667 6.857042 6.568154 19 C 8.225410 10.371431 6.488109 1.157412 9.082943 20 C 5.638408 7.871981 2.467404 5.383559 6.859857 21 C 6.542024 8.786777 3.729543 4.825831 7.718073 22 C 7.256070 9.501104 4.874459 3.505118 8.324589 23 C 7.174967 9.385382 5.086530 2.591370 8.152627 24 C 6.358938 8.532207 4.254284 3.505622 7.340951 25 C 5.538187 7.736828 2.876149 4.827002 6.653686 26 C 4.022528 4.375435 4.426658 11.337054 4.657474 27 C 4.394847 4.490083 5.188095 11.514243 4.783098 28 C 5.475407 5.062811 6.534027 12.829532 5.626622 29 C 6.165464 5.513493 7.204906 13.912951 6.296390 30 C 5.906847 5.416532 6.681885 13.776344 6.201181 31 C 4.902546 4.865361 5.356507 12.553128 5.429387 32 H 2.098305 2.151006 6.362251 9.626214 1.081065 33 H 3.229542 2.145963 6.159869 12.257986 3.146821 34 H 3.250978 5.040520 1.919402 8.150764 4.394058 35 H 5.092223 6.131469 3.316625 10.936888 6.147814 36 H 6.944550 8.963015 3.345285 7.701481 8.241127 37 H 6.912756 9.107647 4.065510 5.629621 8.111799 38 H 8.083667 10.306743 5.830599 3.487353 9.119246 39 H 6.614344 8.679274 4.894438 3.488307 7.477615 40 H 5.132571 7.229366 2.532391 5.639946 6.226947 41 H 4.190513 4.564307 4.939429 10.715971 4.592713 42 H 7.110782 6.237340 8.277522 14.915193 7.119296 43 H 6.700322 6.081474 7.437697 14.683028 6.966186 44 H 3.266167 3.955060 4.073605 10.944313 4.121105 45 H 2.527589 4.182785 2.756325 9.188854 3.751505 46 H 5.641507 6.970086 3.005513 9.657312 6.672237 47 H 6.642026 7.926303 3.474374 10.554385 7.748526 48 H 6.090404 6.952467 4.187075 11.338862 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897955 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976868 2.526380 1.506942 2.481671 17 C 7.239323 4.809228 4.825228 3.916771 4.664981 18 C 6.686722 4.391036 4.274909 3.672836 4.350956 19 C 10.358914 8.947571 8.922164 8.919692 9.277964 20 C 7.392116 5.362224 5.284754 4.937132 5.489377 21 C 8.368813 6.395410 6.521796 6.142931 6.775342 22 C 9.241292 7.469265 7.585901 7.340148 7.892923 23 C 9.242799 7.657938 7.619936 7.538552 7.942942 24 C 8.368317 6.821648 6.596028 6.599899 6.886224 25 C 7.400613 5.630734 5.344962 5.240324 5.575350 26 C 3.313269 2.515617 1.525463 2.537335 2.997962 27 C 3.739382 3.584011 2.536381 3.621035 3.662626 28 C 4.396834 4.719114 3.806072 4.763639 4.651823 29 C 4.696346 5.076620 4.348426 5.118541 5.091745 30 C 4.358713 4.386321 3.844262 4.417079 4.634068 31 C 3.668597 3.103783 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221922 6.638112 7.639216 33 H 1.080374 2.860538 3.598416 4.874906 5.922682 34 H 4.402962 2.664277 1.930553 2.481556 3.076708 35 H 4.909626 2.738039 2.163824 1.091717 2.153292 36 H 8.162191 5.770370 5.884765 4.952556 5.661493 37 H 8.609214 6.547642 6.810483 6.305242 7.047580 38 H 10.073050 8.327190 8.544892 8.268951 8.869985 39 H 8.618432 7.278188 6.937982 7.076281 7.229318 40 H 6.860607 5.149786 4.633886 4.619326 4.804913 41 H 4.035639 3.830582 2.733478 3.865119 3.816593 42 H 5.526370 6.123577 5.431235 6.168406 6.054535 43 H 4.998978 5.062661 4.689748 5.088638 5.344817 44 H 2.720008 1.089653 2.184922 2.812920 4.225003 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080236 4.222729 2.784160 2.169375 1.091283 47 H 6.848254 4.710691 3.511989 2.171192 1.091842 48 H 5.884081 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254439 5.761814 10.288136 6.767203 27 C 4.877259 7.243171 6.561537 10.529916 7.377565 28 C 6.126795 8.530547 7.910204 11.865510 8.754876 29 C 6.576018 8.989352 8.553841 12.909686 9.549055 30 C 5.870179 8.219179 7.962880 12.722581 9.092998 31 C 4.531501 6.861744 6.611896 11.479017 7.764492 32 H 6.786238 7.985502 7.083680 8.881508 7.164889 33 H 5.739794 7.647126 7.230569 11.274431 8.085680 34 H 2.440166 4.189443 3.174843 7.094358 3.780338 35 H 2.120359 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644114 2.673000 3.401445 39 H 6.184529 5.870668 4.631904 2.673274 3.401507 40 H 3.784649 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290315 9.774554 6.919997 42 H 7.639168 10.054617 9.629361 13.927626 10.618844 43 H 6.510984 8.775599 8.659553 13.611220 9.864640 44 H 3.387403 5.160528 5.010290 9.858605 6.122776 45 H 2.569724 3.956282 3.547289 8.105668 4.479178 46 H 2.769324 4.791364 4.198135 8.597403 5.102155 47 H 2.685115 4.464717 4.392227 9.448129 5.588226 48 H 3.436938 5.698734 5.407190 10.257770 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070645 9.025598 7.924998 6.718396 27 C 8.702111 9.608979 9.365622 8.151573 7.069287 28 C 10.082213 10.990382 10.724508 9.489497 8.430278 29 C 10.838911 11.846035 11.706390 10.526753 9.387003 30 C 10.316534 11.422571 11.444982 10.360288 9.132844 31 C 8.963039 10.091859 10.173766 9.140340 7.882244 32 H 7.933168 8.371742 8.094796 7.336760 6.840975 33 H 9.088271 10.046496 10.107280 9.217207 8.168673 34 H 5.104766 5.995512 5.839044 4.726584 3.538833 35 H 6.797031 8.065431 8.393813 7.543029 6.170839 36 H 2.929248 4.246309 5.260327 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263455 9.056076 8.681111 7.414151 6.432764 42 H 11.915619 12.912000 12.743965 11.543896 10.425603 43 H 11.040883 12.199002 12.304977 11.266952 10.007017 44 H 7.076633 8.228833 8.539785 7.771847 6.543380 45 H 5.409877 6.503002 6.797834 6.086173 4.904913 46 H 6.455269 7.445002 7.325347 6.172339 4.940658 47 H 6.782666 7.941591 8.097409 7.135861 5.821779 48 H 7.837337 8.942431 8.944956 7.838044 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382903 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625821 5.612850 6.429506 7.189268 7.200348 33 H 3.166061 3.689840 4.094502 4.083607 3.606114 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.308995 8.318832 9.600985 10.029787 9.215799 37 H 8.331433 9.142347 10.508225 11.151014 10.504477 38 H 10.045929 10.630019 12.013175 12.838798 12.368849 39 H 8.148934 8.191544 9.476920 10.606738 10.581660 40 H 5.904830 6.139071 7.477997 8.484402 8.322683 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920626 4.975773 4.040429 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319633 3.649043 4.727760 5.433463 5.217269 47 H 4.007838 4.724258 5.633814 5.956965 5.404928 48 H 2.671947 3.194774 3.927328 4.236445 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466175 0.000000 33 H 3.108867 4.161423 0.000000 34 H 4.434559 5.024657 4.982102 0.000000 35 H 2.827982 7.126645 4.779799 3.483582 0.000000 36 H 7.861028 8.796500 8.574217 5.230107 5.211526 37 H 9.129062 8.394282 9.261556 5.632540 6.806436 38 H 11.022706 9.124455 10.880934 7.017712 8.931501 39 H 9.437534 7.383247 9.494029 5.012691 8.081804 40 H 7.130663 6.480333 7.591253 2.756600 5.632986 41 H 3.363420 5.278896 4.253273 3.182829 4.521332 42 H 3.383811 7.967534 4.847951 6.933365 6.052491 43 H 2.132504 7.986092 4.103013 6.554082 4.562788 44 H 2.800210 5.158835 2.677556 3.644836 2.561066 45 H 4.099033 4.602620 3.783845 2.559401 3.028847 46 H 4.242158 7.415413 6.259527 2.653516 3.060121 47 H 4.428738 8.596352 6.840300 3.881579 2.514095 48 H 3.069373 7.887894 5.750526 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814961 10.099479 7.351497 5.456587 42 H 11.091053 12.233268 13.909954 11.582868 9.502742 43 H 9.723368 11.145018 13.113412 11.541149 9.239226 44 H 6.056184 7.087193 9.032640 8.286744 6.107793 45 H 4.864746 5.513133 7.318811 6.656038 4.598800 46 H 5.798908 6.885433 8.468957 6.399620 4.061917 47 H 5.351673 6.963043 8.869686 7.555563 5.164555 48 H 6.691894 8.110852 9.929640 8.105693 5.719920 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974887 4.514113 0.000000 45 H 4.571361 7.187005 6.069621 1.770110 0.000000 46 H 3.490852 6.387162 6.050618 4.763281 4.411684 47 H 4.893549 6.870054 5.983102 4.908913 4.829180 48 H 3.558002 5.131490 4.544763 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491485867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000044 0.000001 0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000031 0.000000694 0.000000189 2 9 0.000000480 0.000001061 0.000000648 3 9 -0.000000378 0.000000398 -0.000000090 4 8 -0.000000135 -0.000000114 0.000000043 5 7 0.000000863 -0.000000041 0.000000408 6 7 0.000000715 -0.000000495 0.000000129 7 7 0.000001100 -0.000000478 0.000000412 8 7 -0.000000049 0.000000029 0.000000152 9 7 -0.000000464 -0.000002111 -0.000001142 10 6 0.000000944 -0.000000949 0.000000483 11 6 0.000000820 -0.000000168 0.000000409 12 6 0.000000385 0.000000122 0.000000405 13 6 0.000000174 0.000000494 0.000000053 14 6 -0.000000194 0.000000686 0.000000216 15 6 -0.000000565 0.000000831 -0.000000047 16 6 -0.000000558 0.000000506 -0.000000108 17 6 0.000000024 0.000000258 -0.000000006 18 6 -0.000000190 -0.000000126 -0.000000056 19 6 -0.000000358 -0.000001840 -0.000000891 20 6 -0.000000232 -0.000000467 -0.000000377 21 6 -0.000000104 -0.000000665 -0.000000417 22 6 -0.000000089 -0.000001070 -0.000000461 23 6 -0.000000457 -0.000001281 -0.000000821 24 6 -0.000000488 -0.000001224 -0.000000827 25 6 -0.000000467 -0.000000770 -0.000000547 26 6 -0.000000074 0.000000537 0.000000197 27 6 -0.000000212 0.000000386 0.000000081 28 6 -0.000000060 0.000000498 0.000000147 29 6 -0.000000085 0.000000991 0.000000264 30 6 0.000000116 0.000001173 0.000000573 31 6 0.000000040 0.000000925 0.000000675 32 1 0.000001031 -0.000001113 0.000000169 33 1 0.000000944 0.000000184 0.000000652 34 1 -0.000000137 -0.000000103 -0.000000273 35 1 -0.000000060 0.000000942 0.000000346 36 1 -0.000000010 0.000000262 0.000000061 37 1 0.000000097 -0.000000467 -0.000000147 38 1 -0.000000010 -0.000001199 -0.000000504 39 1 -0.000000657 -0.000001415 -0.000000945 40 1 -0.000000571 -0.000000674 -0.000000571 41 1 -0.000000304 0.000000086 -0.000000184 42 1 -0.000000066 0.000001118 0.000000381 43 1 0.000000278 0.000001447 0.000000735 44 1 0.000000654 0.000000474 0.000000589 45 1 0.000000536 0.000000035 0.000000340 46 1 -0.000000805 0.000000538 -0.000000285 47 1 -0.000000798 0.000001057 -0.000000063 48 1 -0.000000656 0.000001038 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000627 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 0.000000066 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 19 102 108 DE= -1.23D-11 DEPred=-1.80D-11 R= 6.82D-01 Trust test= 6.82D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00174 0.00295 0.00324 0.00482 0.00805 Eigenvalues --- 0.00853 0.01043 0.01307 0.01567 0.01659 Eigenvalues --- 0.01852 0.01989 0.02125 0.02128 0.02141 Eigenvalues --- 0.02178 0.02191 0.02220 0.02232 0.02238 Eigenvalues --- 0.02243 0.02247 0.02265 0.02277 0.02291 Eigenvalues --- 0.02301 0.02313 0.02344 0.02362 0.02478 Eigenvalues --- 0.02530 0.02931 0.03046 0.03492 0.04426 Eigenvalues --- 0.04852 0.05044 0.05210 0.05475 0.05566 Eigenvalues --- 0.05618 0.05981 0.06767 0.07192 0.07294 Eigenvalues --- 0.07804 0.08533 0.08841 0.09624 0.12791 Eigenvalues --- 0.15265 0.15820 0.15871 0.15976 0.15982 Eigenvalues --- 0.15996 0.16001 0.16004 0.16008 0.16021 Eigenvalues --- 0.16024 0.16097 0.16281 0.17482 0.17749 Eigenvalues --- 0.19101 0.19598 0.21618 0.22025 0.22279 Eigenvalues --- 0.22909 0.23180 0.23448 0.23510 0.23766 Eigenvalues --- 0.24188 0.24612 0.24965 0.25006 0.25090 Eigenvalues --- 0.25287 0.25689 0.25821 0.27216 0.28039 Eigenvalues --- 0.28378 0.29540 0.29694 0.30543 0.31450 Eigenvalues --- 0.33180 0.33987 0.34465 0.34587 0.34702 Eigenvalues --- 0.34747 0.35077 0.35189 0.35412 0.35500 Eigenvalues --- 0.35544 0.35578 0.35611 0.35655 0.35758 Eigenvalues --- 0.36001 0.36039 0.36196 0.36650 0.37882 Eigenvalues --- 0.40229 0.40868 0.41145 0.42770 0.42954 Eigenvalues --- 0.43625 0.45450 0.46041 0.46122 0.47017 Eigenvalues --- 0.47213 0.47465 0.47760 0.47851 0.48306 Eigenvalues --- 0.48630 0.49904 0.51272 0.51854 0.52640 Eigenvalues --- 0.52938 0.53994 0.55808 0.58120 0.60161 Eigenvalues --- 0.67528 0.71975 1.30803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-9.18720445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74184998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14208 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10603 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00001 0.00001 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 0.00000 0.00000 0.00000 0.00000 1.27170 D6 -0.83568 0.00000 0.00000 0.00000 0.00000 -0.83568 D7 -2.93454 -0.00000 0.00000 0.00000 0.00000 -2.93454 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 0.00000 0.00000 0.03450 D14 -1.55881 -0.00000 0.00000 -0.00002 -0.00002 -1.55882 D15 2.58204 -0.00000 0.00000 -0.00002 -0.00002 2.58202 D16 0.54245 -0.00000 0.00000 -0.00002 -0.00002 0.54243 D17 1.55323 -0.00000 0.00000 -0.00002 -0.00002 1.55321 D18 -0.58911 -0.00000 0.00000 -0.00002 -0.00002 -0.58913 D19 -2.62870 -0.00000 0.00000 -0.00002 -0.00002 -2.62872 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 -0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 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0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.453830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978131 7.926421 6.673787 2 9 0 -1.988855 10.819396 2.821668 3 9 0 2.368154 9.375493 -0.054389 4 8 0 1.084417 8.418274 4.470435 5 7 0 1.125775 11.197753 5.089115 6 7 0 2.143724 10.918688 5.934795 7 7 0 2.701441 12.623930 4.566429 8 7 0 -0.492434 7.381499 6.490003 9 7 0 3.769473 4.254674 11.989874 10 6 0 3.060352 11.797179 5.582727 11 6 0 1.479457 12.213707 4.284227 12 6 0 -0.101785 10.427962 5.116084 13 6 0 -0.055052 9.191345 4.179922 14 6 0 -1.351271 8.339409 4.374016 15 6 0 -1.369232 7.118137 3.444033 16 6 0 -1.478482 7.879636 5.803456 17 6 0 -2.193903 7.228561 8.034219 18 6 0 -0.874596 7.012626 7.765498 19 6 0 2.985458 4.722423 11.278442 20 6 0 0.120968 6.429660 8.682222 21 6 0 -0.114461 6.371251 10.060156 22 6 0 0.818254 5.809947 10.914100 23 6 0 2.013894 5.301716 10.397125 24 6 0 2.264365 5.361650 9.023623 25 6 0 1.322391 5.922132 8.177877 26 6 0 0.070071 9.649268 2.730203 27 6 0 1.179239 9.294627 1.966534 28 6 0 1.283833 9.733955 0.658680 29 6 0 0.321193 10.524510 0.058039 30 6 0 -0.790607 10.885544 0.808425 31 6 0 -0.892533 10.445720 2.114775 32 1 0 4.019138 11.848616 6.079502 33 1 0 0.823887 12.619167 3.527235 34 1 0 0.912124 7.972866 5.323127 35 1 0 -2.207683 8.975047 4.140849 36 1 0 -2.744173 7.002740 8.934823 37 1 0 -1.027523 6.782035 10.475305 38 1 0 0.628938 5.770782 11.980354 39 1 0 3.191587 4.967397 8.624408 40 1 0 1.511093 5.963213 7.112414 41 1 0 1.954123 8.677051 2.399298 42 1 0 0.441632 10.846942 -0.968924 43 1 0 -1.578962 11.502569 0.394468 44 1 0 -0.929819 11.080974 4.841715 45 1 0 -0.239767 10.104712 6.147100 46 1 0 -0.487250 6.499174 3.616920 47 1 0 -2.260344 6.514490 3.627469 48 1 0 -1.377479 7.428143 2.397800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918007 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647685 4.234243 4.799821 0.000000 5 N 5.482230 3.871097 5.596407 2.847802 0.000000 6 N 5.977723 5.174903 6.188873 3.085215 1.352505 7 N 7.665839 5.319719 5.658214 4.506831 2.188586 8 N 2.551354 5.245483 7.415393 2.764058 4.375486 9 N 9.341983 12.661354 13.162475 9.004835 10.139820 10 C 7.255099 5.837294 6.174203 4.069215 2.084599 11 C 6.630303 4.014022 5.260117 3.820476 1.343540 12 C 4.117950 2.996431 5.825984 2.421318 1.449209 13 C 4.045218 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875233 2.438871 3.849318 15 C 3.697727 3.804022 5.594879 2.960447 5.057135 16 C 1.734535 4.218261 7.165791 2.938627 4.278123 17 C 1.718370 6.332995 9.531383 4.986317 5.953855 18 C 2.540022 6.338338 8.789153 4.083016 5.355352 19 C 8.187359 11.551358 12.266425 7.976354 9.148556 20 C 3.984786 7.620185 9.489792 4.756256 6.054318 21 C 4.699644 8.700290 10.839413 6.072281 7.038789 22 C 6.072253 9.922797 11.637142 6.956654 7.940622 23 C 6.758154 10.190895 11.222982 6.760364 7.982918 24 C 6.291546 9.291992 9.926330 5.609524 7.129996 25 C 4.977343 7.977249 8.988299 4.475766 6.116476 26 C 5.273670 2.369966 3.620787 2.360646 3.012769 27 C 6.427593 3.618424 2.346101 2.654526 3.657220 28 C 7.590325 4.070281 1.346371 4.037358 4.668665 29 C 7.836053 3.613990 2.350091 4.948532 5.139292 30 C 6.924171 2.343784 3.605895 4.797234 4.700457 31 C 5.610809 1.356928 4.059894 3.683476 3.672304 32 H 8.043542 6.911495 6.816649 4.792592 3.126666 33 H 6.810139 3.412993 5.072890 4.313351 2.133313 34 H 4.118315 4.772390 5.745003 0.977321 3.240417 35 H 2.847628 2.278101 6.220825 3.355078 4.117229 36 H 2.453610 7.246242 10.609985 6.049181 6.882158 37 H 4.423350 8.706469 11.363587 6.572369 7.290151 38 H 6.768853 10.780671 12.682817 7.975936 8.785672 39 H 7.115206 9.734200 9.768873 5.796914 7.455414 40 H 4.919320 7.364961 7.983814 3.631726 5.625177 41 H 6.569767 4.507229 2.584536 2.261186 3.778255 42 H 8.867652 4.502956 2.590950 5.991512 6.106632 43 H 7.360460 2.554612 4.506179 5.763677 5.426622 44 H 4.183692 2.295772 6.144683 3.359310 2.073719 45 H 3.538500 3.824732 6.766941 2.721900 2.044206 46 H 4.193562 4.642366 5.468551 2.623275 5.181298 47 H 3.433485 4.388078 6.569963 3.939849 5.961137 48 H 4.592868 3.471893 4.882128 3.367062 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446267 6.433044 0.000000 9 N 9.149652 11.238001 7.628201 0.000000 10 C 1.317537 1.358380 5.739657 9.921883 0.000000 11 C 2.200613 1.319532 5.666042 11.312266 2.087780 12 C 2.439961 3.603120 3.364699 10.017240 3.477301 13 C 3.301198 4.419308 2.967039 9.999652 4.296972 14 C 4.615593 5.900731 2.476408 10.045315 5.734071 15 C 5.743600 6.938581 3.180576 10.374830 6.788862 16 C 4.730060 6.442851 1.300684 8.885558 5.999740 17 C 6.069566 8.068456 2.302822 7.749391 7.381685 18 C 5.264889 7.383009 1.381667 6.857042 6.568124 19 C 8.225374 10.371383 6.488109 1.157412 9.082893 20 C 5.638375 7.871949 2.467404 5.383559 6.859818 21 C 6.541957 8.786714 3.729539 4.825831 7.717999 22 C 7.256004 9.501037 4.874455 3.505118 8.324512 23 C 7.174931 9.385338 5.086530 2.591370 8.152579 24 C 6.358939 8.532194 4.254287 3.505622 7.340940 25 C 5.538193 7.736823 2.876153 4.827002 6.653682 26 C 4.022546 4.375437 4.426656 11.337051 4.657488 27 C 4.394872 4.490079 5.188094 11.514242 4.783116 28 C 5.475435 5.062812 6.534026 12.829531 5.626646 29 C 6.165488 5.513503 7.204906 13.912949 6.296416 30 C 5.906866 5.416547 6.681884 13.776340 6.201203 31 C 4.902561 4.865373 5.356505 12.553123 5.429404 32 H 2.098305 2.151006 6.362227 9.626151 1.081065 33 H 3.229542 2.145963 6.159859 12.257955 3.146822 34 H 3.250976 5.040501 1.919400 8.150761 4.394047 35 H 5.092222 6.131474 3.316625 10.936887 6.147816 36 H 6.944520 8.962999 3.345285 7.701479 8.241098 37 H 6.912666 9.107565 4.065502 5.629622 8.111702 38 H 8.083582 10.306658 5.830595 3.487353 9.119148 39 H 6.614371 8.679282 4.894444 3.488307 7.477631 40 H 5.132616 7.229393 2.532400 5.639946 6.226982 41 H 4.190540 4.564296 4.939429 10.715972 4.592729 42 H 7.110808 6.237351 8.277522 14.915192 7.119324 43 H 6.700338 6.081493 7.437696 14.683023 6.966208 44 H 3.266163 3.955066 4.073608 10.944308 4.121105 45 H 2.527580 4.182785 2.756322 9.188849 3.751500 46 H 5.641514 6.970076 3.005517 9.657319 6.672236 47 H 6.642027 7.926298 3.474379 10.554395 7.748525 48 H 6.090412 6.952464 4.187076 11.338867 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391205 1.551710 0.000000 14 C 4.799091 2.544393 1.563218 0.000000 15 C 5.897947 3.918815 2.562575 1.535152 0.000000 16 C 5.462750 2.976868 2.526381 1.506942 2.481671 17 C 7.239316 4.809224 4.825226 3.916771 4.664984 18 C 6.686708 4.391031 4.274906 3.672836 4.350960 19 C 10.358881 8.947563 8.922160 8.919692 9.277970 20 C 7.392094 5.362218 5.284751 4.937132 5.489382 21 C 8.368765 6.395382 6.521780 6.142926 6.775350 22 C 9.241242 7.469239 7.585886 7.340145 7.892931 23 C 9.242769 7.657930 7.619932 7.538552 7.942948 24 C 8.368312 6.821660 6.596037 6.599903 6.886225 25 C 7.400614 5.630751 5.344973 5.240329 5.575351 26 C 3.313262 2.515617 1.525462 2.537334 2.997961 27 C 3.739366 3.584011 2.536381 3.621035 3.662624 28 C 4.396820 4.719114 3.806072 4.763639 4.651822 29 C 4.696341 5.076618 4.348426 5.118541 5.091745 30 C 4.358716 4.386318 3.844261 4.417079 4.634068 31 C 3.668601 3.103780 2.557277 3.122684 3.614827 32 H 3.131498 4.464128 5.221927 6.638111 7.639219 33 H 1.080373 2.860540 3.598402 4.874903 5.922670 34 H 4.402944 2.664277 1.930553 2.481556 3.076709 35 H 4.909631 2.738038 2.163824 1.091717 2.153292 36 H 8.162185 5.770366 5.884763 4.952557 5.661497 37 H 8.609150 6.547597 6.810457 6.305232 7.047589 38 H 10.072985 8.327153 8.544871 8.268945 8.869995 39 H 8.618443 7.278214 6.938000 7.076288 7.229318 40 H 6.860635 5.149824 4.633913 4.619335 4.804908 41 H 4.035616 3.830584 2.733479 3.865119 3.816592 42 H 5.526366 6.123575 5.431235 6.168406 6.054536 43 H 4.998987 5.062657 4.689747 5.088638 5.344818 44 H 2.720016 1.089653 2.184922 2.812925 4.225006 45 H 3.297558 1.089277 2.176728 2.737802 4.183525 46 H 6.080224 4.222731 2.784161 2.169376 1.091283 47 H 6.848249 4.710691 3.511989 2.171191 1.091842 48 H 5.884073 4.244453 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717550 3.027125 2.500925 3.716497 1.399122 22 C 5.973047 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933602 3.763201 2.452099 2.418956 25 C 4.161079 3.753893 2.487164 3.717337 1.398343 26 C 3.869690 6.254437 5.761812 10.288133 6.767200 27 C 4.877259 7.243171 6.561536 10.529915 7.377563 28 C 6.126794 8.530546 7.910203 11.865509 8.754875 29 C 6.576018 8.989351 8.553839 12.909684 9.549053 30 C 5.870178 8.219176 7.962877 12.722577 9.092995 31 C 4.531500 6.861741 6.611893 11.479012 7.764488 32 H 6.786225 7.985469 7.083645 8.881447 7.164843 33 H 5.739795 7.647130 7.230561 11.274402 8.085665 34 H 2.440165 4.189441 3.174840 7.094355 3.780335 35 H 2.120360 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820193 2.742030 2.723897 4.581599 2.158321 38 H 6.858757 5.066116 4.644115 2.672999 3.401445 39 H 6.184533 5.870663 4.631903 2.673274 3.401507 40 H 3.784654 4.022167 2.686875 4.590109 2.148096 41 H 4.899688 7.145389 6.290315 9.774555 6.919997 42 H 7.639167 10.054616 9.629359 13.927625 10.618843 43 H 6.510983 8.775597 8.659551 13.611216 9.864636 44 H 3.387410 5.160531 5.010291 9.858601 6.122775 45 H 2.569722 3.956274 3.547283 8.105663 4.479172 46 H 2.769325 4.791367 4.198139 8.597410 5.102161 47 H 2.685116 4.464723 4.392234 9.448139 5.588235 48 H 3.436938 5.698737 5.407192 10.257775 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031666 9.070631 9.025595 7.925007 6.718408 27 C 8.702098 9.608967 9.365621 8.151584 7.069300 28 C 10.082200 10.990371 10.724507 9.489509 8.430291 29 C 10.838897 11.846022 11.706388 10.526763 9.387014 30 C 10.316518 11.422556 11.444979 10.360297 9.132855 31 C 8.963023 10.091844 10.173761 9.140348 7.882254 32 H 7.933082 8.371651 8.094738 7.336745 6.840968 33 H 9.088235 10.046457 10.107255 9.217202 8.168675 34 H 5.104752 5.995500 5.839041 4.726593 3.538845 35 H 6.797024 8.065426 8.393812 7.543033 6.170843 36 H 2.929256 4.246314 5.260325 5.271291 4.275233 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263444 9.056067 8.681112 7.414164 6.432778 42 H 11.915606 12.911988 12.743964 11.543907 10.425615 43 H 11.040866 12.198987 12.304973 11.266960 10.007027 44 H 7.076612 8.228813 8.539781 7.771862 6.543400 45 H 5.409847 6.502977 6.797829 6.086190 4.904933 46 H 6.455279 7.445013 7.325354 6.172340 4.940658 47 H 6.782683 7.941608 8.097418 7.135861 5.821777 48 H 7.837343 8.942437 8.944960 7.838046 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625839 5.612877 6.429541 7.189302 7.200376 33 H 3.166038 3.689801 4.094461 4.083578 3.606101 34 H 3.200411 3.617336 4.999666 5.880581 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308993 8.318832 9.600985 10.029786 9.215797 37 H 8.331407 9.142325 10.508203 11.150990 10.504451 38 H 10.045909 10.630000 12.013156 12.838778 12.368827 39 H 8.148953 8.191566 9.476941 10.606759 10.581678 40 H 5.904856 6.139099 7.478023 8.484427 8.322707 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988211 4.920619 4.975765 4.040421 45 H 3.461013 4.488535 5.708027 6.129239 5.423520 46 H 3.319634 3.649044 4.727761 5.433465 5.217271 47 H 4.007836 4.724256 5.633813 5.956964 5.404928 48 H 2.671945 3.194771 3.927326 4.236444 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466196 0.000000 33 H 3.108860 4.161423 0.000000 34 H 4.434559 5.024648 4.982080 0.000000 35 H 2.827980 7.126646 4.779806 3.483582 0.000000 36 H 7.861026 8.796462 8.574223 5.230105 5.211526 37 H 9.129034 8.394172 9.261507 5.632517 6.806425 38 H 11.022684 9.124340 10.880882 7.017695 8.931494 39 H 9.437551 7.383263 9.494038 5.012709 8.081812 40 H 7.130686 6.480368 7.591277 2.756632 5.632996 41 H 3.363420 5.278922 4.253229 3.182831 4.521331 42 H 3.383811 7.967572 4.847922 6.933367 6.052490 43 H 2.132504 7.986118 4.103012 6.554082 4.562788 44 H 2.800203 5.158834 2.677569 3.644838 2.561070 45 H 4.099028 4.602614 3.783852 2.559404 3.028841 46 H 4.242160 7.415415 6.259508 2.653518 3.060122 47 H 4.428737 8.596351 6.840292 3.881580 2.514094 48 H 3.069373 7.887902 5.750510 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317042 0.000000 38 H 4.708594 2.455946 0.000000 39 H 6.282692 4.951729 4.298252 0.000000 40 H 4.744373 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814941 10.099463 7.351520 5.456616 42 H 11.091052 12.233244 13.909934 11.582889 9.502767 43 H 9.723366 11.144991 13.113389 11.541167 9.239249 44 H 6.056187 7.087155 9.032609 8.286771 6.107832 45 H 4.864737 5.513084 7.318773 6.656068 4.598843 46 H 5.798911 6.885445 8.468970 6.399618 4.061909 47 H 5.351680 6.963066 8.869709 7.555557 5.164541 48 H 6.691897 8.110858 9.929647 8.105694 5.719918 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974878 4.514104 0.000000 45 H 4.571366 7.187003 6.069615 1.770110 0.000000 46 H 3.490853 6.387165 6.050620 4.763285 4.411685 47 H 4.893547 6.870054 5.983102 4.908917 4.829178 48 H 3.557998 5.131489 4.544765 4.417726 4.745067 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4497716494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000032 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3630 724. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000779 0.000000309 2 9 0.000000172 0.000001169 0.000000679 3 9 -0.000000468 0.000000409 -0.000000023 4 8 -0.000000174 0.000000075 -0.000000253 5 7 0.000000491 -0.000000344 0.000000326 6 7 0.000000898 -0.000000794 0.000000197 7 7 0.000000855 -0.000000671 0.000000601 8 7 -0.000000348 0.000000005 -0.000000320 9 7 -0.000000438 -0.000002187 -0.000001093 10 6 0.000001075 -0.000000534 0.000000082 11 6 0.000001105 0.000000196 0.000000563 12 6 0.000000580 0.000000325 0.000000417 13 6 0.000000024 0.000000186 0.000000356 14 6 -0.000000202 0.000000656 0.000000110 15 6 -0.000000636 0.000000758 -0.000000096 16 6 0.000000075 0.000000506 0.000000315 17 6 -0.000000139 0.000000282 0.000000155 18 6 -0.000000101 0.000000014 -0.000000333 19 6 -0.000000599 -0.000001612 -0.000001178 20 6 -0.000000254 -0.000000527 -0.000000330 21 6 -0.000000074 -0.000000757 -0.000000173 22 6 -0.000000207 -0.000001192 -0.000000604 23 6 -0.000000235 -0.000001435 -0.000000691 24 6 -0.000000483 -0.000001087 -0.000000679 25 6 -0.000000302 -0.000000754 -0.000000589 26 6 0.000000103 0.000000584 0.000000274 27 6 -0.000000171 0.000000364 0.000000002 28 6 -0.000000191 0.000000623 -0.000000024 29 6 -0.000000074 0.000000919 0.000000488 30 6 0.000000171 0.000001115 0.000000522 31 6 0.000000322 0.000000970 0.000000250 32 1 0.000000989 -0.000001224 0.000000157 33 1 0.000000927 0.000000195 0.000000733 34 1 -0.000000176 -0.000000165 -0.000000096 35 1 -0.000000029 0.000000882 0.000000396 36 1 -0.000000073 0.000000229 0.000000099 37 1 0.000000014 -0.000000573 -0.000000159 38 1 -0.000000110 -0.000001319 -0.000000549 39 1 -0.000000620 -0.000001272 -0.000000956 40 1 -0.000000492 -0.000000528 -0.000000586 41 1 -0.000000288 0.000000060 -0.000000103 42 1 -0.000000059 0.000001085 0.000000411 43 1 0.000000274 0.000001429 0.000000757 44 1 0.000000684 0.000000423 0.000000622 45 1 0.000000495 0.000000065 0.000000356 46 1 -0.000000795 0.000000581 -0.000000263 47 1 -0.000000757 0.000001077 -0.000000068 48 1 -0.000000650 0.000001011 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002187 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000139 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 19 109 DE= 3.64D-12 DEPred=-2.45D-11 R=-1.48D-01 Trust test=-1.48D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00150 0.00281 0.00316 0.00489 0.00852 Eigenvalues --- 0.00893 0.01074 0.01287 0.01641 0.01666 Eigenvalues --- 0.01854 0.01985 0.02126 0.02134 0.02152 Eigenvalues --- 0.02178 0.02192 0.02220 0.02232 0.02238 Eigenvalues --- 0.02242 0.02246 0.02264 0.02270 0.02286 Eigenvalues --- 0.02301 0.02310 0.02350 0.02438 0.02476 Eigenvalues --- 0.02538 0.02929 0.02954 0.03481 0.04408 Eigenvalues --- 0.04879 0.05155 0.05230 0.05458 0.05565 Eigenvalues --- 0.05619 0.05969 0.06694 0.07242 0.07653 Eigenvalues --- 0.07951 0.08506 0.08605 0.09611 0.12826 Eigenvalues --- 0.15290 0.15709 0.15841 0.15979 0.15983 Eigenvalues --- 0.15993 0.16000 0.16003 0.16009 0.16018 Eigenvalues --- 0.16029 0.16103 0.16305 0.17489 0.17741 Eigenvalues --- 0.19061 0.19536 0.21640 0.22024 0.22121 Eigenvalues --- 0.22854 0.23138 0.23399 0.23498 0.23716 Eigenvalues --- 0.24162 0.24613 0.24981 0.25007 0.25096 Eigenvalues --- 0.25206 0.25805 0.26056 0.26603 0.27643 Eigenvalues --- 0.28362 0.29618 0.29743 0.30601 0.31607 Eigenvalues --- 0.33172 0.33882 0.34463 0.34591 0.34706 Eigenvalues --- 0.34775 0.34912 0.35108 0.35297 0.35508 Eigenvalues --- 0.35538 0.35576 0.35604 0.35632 0.35744 Eigenvalues --- 0.35939 0.36005 0.36133 0.36626 0.37956 Eigenvalues --- 0.40133 0.40617 0.40998 0.42772 0.42904 Eigenvalues --- 0.43642 0.45499 0.45933 0.46119 0.46999 Eigenvalues --- 0.47180 0.47471 0.47553 0.47964 0.48277 Eigenvalues --- 0.48631 0.49997 0.51338 0.51470 0.52474 Eigenvalues --- 0.52890 0.53968 0.55729 0.57345 0.60204 Eigenvalues --- 0.67366 0.71497 1.30787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.22781553D-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= 1.49515258D-03 Quartic linear search produced a step of -0.44292. Iteration 1 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 -0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 0.00000 -0.00000 2.06328 R28 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 -0.00000 0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -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 0.000184 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.963518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978149 7.926359 6.673764 2 9 0 -1.988851 10.819416 2.821683 3 9 0 2.368129 9.375487 -0.054406 4 8 0 1.084410 8.418260 4.470420 5 7 0 1.125797 11.197729 5.089122 6 7 0 2.143743 10.918649 5.934800 7 7 0 2.701482 12.623887 4.566438 8 7 0 -0.492433 7.381511 6.490005 9 7 0 3.769487 4.254745 11.989900 10 6 0 3.060382 11.797128 5.582734 11 6 0 1.479493 12.213681 4.284236 12 6 0 -0.101772 10.427954 5.116088 13 6 0 -0.055054 9.191341 4.179919 14 6 0 -1.351278 8.339415 4.374015 15 6 0 -1.369259 7.118153 3.444020 16 6 0 -1.478487 7.879627 5.803451 17 6 0 -2.193918 7.228503 8.034196 18 6 0 -0.874602 7.012610 7.765490 19 6 0 2.985470 4.722480 11.278462 20 6 0 0.120967 6.429663 8.682221 21 6 0 -0.114480 6.371230 10.060151 22 6 0 0.818239 5.809942 10.914102 23 6 0 2.013902 5.301754 10.397138 24 6 0 2.264391 5.361713 9.023641 25 6 0 1.322412 5.922177 8.177887 26 6 0 0.070064 9.649271 2.730201 27 6 0 1.179225 9.294623 1.966524 28 6 0 1.283816 9.733956 0.658671 29 6 0 0.321180 10.524523 0.058040 30 6 0 -0.790613 10.885563 0.808434 31 6 0 -0.892535 10.445734 2.114783 32 1 0 4.019170 11.848551 6.079508 33 1 0 0.823927 12.619152 3.527246 34 1 0 0.912123 7.972861 5.323119 35 1 0 -2.207687 8.975064 4.140860 36 1 0 -2.744193 7.002656 8.934790 37 1 0 -1.027561 6.781982 10.475291 38 1 0 0.628907 5.770758 11.980352 39 1 0 3.191631 4.967494 8.624435 40 1 0 1.511130 5.963277 7.112428 41 1 0 1.954106 8.677038 2.399281 42 1 0 0.441615 10.846958 -0.968923 43 1 0 -1.578965 11.502598 0.394483 44 1 0 -0.929798 11.080978 4.841722 45 1 0 -0.239758 10.104699 6.147102 46 1 0 -0.487282 6.499178 3.616895 47 1 0 -2.260376 6.514513 3.627457 48 1 0 -1.377511 7.428168 2.397790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918029 0.000000 3 F 8.714983 5.416650 0.000000 4 O 4.647695 4.234243 4.799820 0.000000 5 N 5.482274 3.871102 5.596413 2.847799 0.000000 6 N 5.977762 5.174908 6.188884 3.085213 1.352506 7 N 7.665885 5.319728 5.658217 4.506822 2.188586 8 N 2.551354 5.245478 7.415394 2.764055 4.375462 9 N 9.341983 12.661341 13.162489 9.004836 10.139767 10 C 7.255140 5.837300 6.174213 4.069209 2.084599 11 C 6.630350 4.014030 5.260117 3.820468 1.343540 12 C 4.117994 2.996431 5.825985 2.421319 1.449209 13 C 4.045235 2.869669 4.882134 1.407276 2.499331 14 C 2.847133 2.994434 5.875231 2.438870 3.849317 15 C 3.697697 3.804017 5.594874 2.960450 5.057134 16 C 1.734535 4.218266 7.165790 2.938628 4.278126 17 C 1.718370 6.333009 9.531385 4.986327 5.953884 18 C 2.540022 6.338339 8.789156 4.083021 5.355349 19 C 8.187358 11.551346 12.266437 7.976356 9.148507 20 C 3.984786 7.620181 9.489798 4.756259 6.054296 21 C 4.699643 8.700290 10.839427 6.072294 7.038786 22 C 6.072252 9.922793 11.637157 6.956666 7.940606 23 C 6.758153 10.190885 11.222992 6.760366 7.982875 24 C 6.291546 9.291979 9.926333 5.609514 7.129931 25 C 4.977344 7.977238 8.988299 4.475755 6.116419 26 C 5.273681 2.369966 3.620786 2.360646 3.012773 27 C 6.427598 3.618424 2.346101 2.654525 3.657224 28 C 7.590328 4.070281 1.346371 4.037357 4.668671 29 C 7.836059 3.613990 2.350091 4.948532 5.139300 30 C 6.924182 2.343784 3.605895 4.797233 4.700464 31 C 5.610824 1.356928 4.059894 3.683476 3.672309 32 H 8.043582 6.911501 6.816662 4.792586 3.126666 33 H 6.810188 3.413002 5.072884 4.313343 2.133313 34 H 4.118327 4.772389 5.745005 0.977321 3.240399 35 H 2.847630 2.278102 6.220827 3.355077 4.117227 36 H 2.453610 7.246259 10.609987 6.049193 6.882197 37 H 4.423348 8.706473 11.363605 6.572390 7.290172 38 H 6.768851 10.780669 12.682837 7.975952 8.785668 39 H 7.115207 9.734182 9.768870 5.796895 7.455329 40 H 4.919323 7.364947 7.983805 3.631699 5.625099 41 H 6.569769 4.507229 2.584535 2.261185 3.778257 42 H 8.867657 4.502956 2.590950 5.991512 6.106640 43 H 7.360473 2.554612 4.506179 5.763677 5.426630 44 H 4.183747 2.295771 6.144680 3.359310 2.073718 45 H 3.538548 3.824729 6.766943 2.721903 2.044206 46 H 4.193531 4.642362 5.468544 2.623279 5.181298 47 H 3.433437 4.388073 6.569957 3.939851 5.961136 48 H 4.592841 3.471885 4.882124 3.367066 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446237 6.433017 0.000000 9 N 9.149584 11.237925 7.628203 0.000000 10 C 1.317537 1.358380 5.739627 9.921802 0.000000 11 C 2.200613 1.319532 5.666019 11.312205 2.087780 12 C 2.439961 3.603120 3.364681 10.017208 3.477301 13 C 3.301198 4.419305 2.967033 9.999645 4.296971 14 C 4.615590 5.900728 2.476411 10.045321 5.734068 15 C 5.743600 6.938578 3.180597 10.374868 6.788861 16 C 4.730059 6.442852 1.300683 8.885559 5.999739 17 C 6.069592 8.068486 2.302822 7.749389 7.381713 18 C 5.264881 7.383003 1.381667 6.857042 6.568115 19 C 8.225311 10.371314 6.488111 1.157412 9.082818 20 C 5.638345 7.871920 2.467405 5.383559 6.859786 21 C 6.541950 8.786708 3.729539 4.825830 7.717991 22 C 7.255983 9.501015 4.874456 3.505117 8.324487 23 C 7.174875 9.385279 5.086531 2.591370 8.152515 24 C 6.358855 8.532108 4.254289 3.505622 7.340846 25 C 5.538118 7.736750 2.876155 4.827002 6.653601 26 C 4.022551 4.375439 4.426654 11.337048 4.657492 27 C 4.394879 4.490079 5.188094 11.514248 4.783122 28 C 5.475445 5.062817 6.534027 12.829539 5.626656 29 C 6.165499 5.513513 7.204905 13.912952 6.296427 30 C 5.906875 5.416557 6.681882 13.776337 6.201214 31 C 4.902567 4.865380 5.356502 12.553117 5.429411 32 H 2.098305 2.151006 6.362195 9.626057 1.081065 33 H 3.229542 2.145963 6.159839 12.257901 3.146822 34 H 3.250955 5.040477 1.919400 8.150760 4.394023 35 H 5.092218 6.131473 3.316623 10.936885 6.147812 36 H 6.944557 8.963042 3.345285 7.701477 8.241138 37 H 6.912688 9.107589 4.065502 5.629621 8.111726 38 H 8.083576 10.306651 5.830595 3.487353 9.119141 39 H 6.614261 8.679166 4.894445 3.488307 7.477504 40 H 5.132516 7.229296 2.532403 5.639946 6.226875 41 H 4.190546 4.564291 4.939430 10.715982 4.592732 42 H 7.110820 6.237362 8.277522 14.915197 7.119337 43 H 6.700347 6.081506 7.437693 14.683017 6.966221 44 H 3.266163 3.955066 4.073595 10.944276 4.121105 45 H 2.527581 4.182786 2.756298 9.188814 3.751501 46 H 5.641515 6.970071 3.005544 9.657369 6.672234 47 H 6.642026 7.926296 3.474404 10.554443 7.748522 48 H 6.090412 6.952461 4.187094 11.338905 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391202 1.551710 0.000000 14 C 4.799089 2.544392 1.563217 0.000000 15 C 5.897945 3.918815 2.562575 1.535153 0.000000 16 C 5.462754 2.976874 2.526383 1.506942 2.481670 17 C 7.239347 4.809253 4.825239 3.916771 4.664971 18 C 6.686705 4.391033 4.274909 3.672838 4.350968 19 C 10.358825 8.947533 8.922154 8.919697 9.278006 20 C 7.392071 5.362205 5.284749 4.937135 5.489402 21 C 8.368762 6.395383 6.521786 6.142928 6.775363 22 C 9.241225 7.469231 7.585889 7.340148 7.892951 23 C 9.242721 7.657904 7.619927 7.538557 7.942980 24 C 8.368243 6.821620 6.596023 6.599909 6.886266 25 C 7.400555 5.630714 5.344960 5.240335 5.575388 26 C 3.313262 2.515617 1.525463 2.537333 2.997958 27 C 3.739364 3.584012 2.536381 3.621033 3.662621 28 C 4.396821 4.719115 3.806072 4.763637 4.651817 29 C 4.696347 5.076619 4.348426 5.118540 5.091739 30 C 4.358724 4.386319 3.844262 4.417079 4.634062 31 C 3.668607 3.103781 2.557277 3.122684 3.614822 32 H 3.131498 4.464128 5.221925 6.638107 7.639217 33 H 1.080373 2.860539 3.598399 4.874903 5.922667 34 H 4.402923 2.664268 1.930552 2.481561 3.076726 35 H 4.909632 2.738035 2.163823 1.091717 2.153292 36 H 8.162227 5.770402 5.884778 4.952556 5.661478 37 H 8.609172 6.547615 6.810470 6.305234 7.047591 38 H 10.072981 8.327154 8.544879 8.268948 8.870011 39 H 8.618350 7.278160 6.937980 7.076295 7.229367 40 H 6.860555 5.149773 4.633891 4.619342 4.804955 41 H 4.035611 3.830585 2.733479 3.865117 3.816590 42 H 5.526372 6.123576 5.431235 6.168405 6.054529 43 H 4.998997 5.062658 4.689747 5.088638 5.344811 44 H 2.720016 1.089653 2.184923 2.812928 4.225006 45 H 3.297559 1.089277 2.176728 2.737798 4.183524 46 H 6.080220 4.222732 2.784162 2.169376 1.091283 47 H 6.848247 4.710691 3.511989 2.171192 1.091842 48 H 5.884070 4.244451 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737586 6.605412 5.699633 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717549 3.027123 2.500924 3.716497 1.399122 22 C 5.973047 4.402188 3.771720 2.451984 2.418994 23 C 6.320140 5.196307 4.265683 1.433958 2.792189 24 C 5.542441 4.933602 3.763201 2.452099 2.418956 25 C 4.161081 3.753893 2.487164 3.717337 1.398343 26 C 3.869692 6.254446 5.761815 10.288130 6.767201 27 C 4.877259 7.243176 6.561539 10.529920 7.377567 28 C 6.126794 8.530551 7.910206 11.865516 8.754879 29 C 6.576019 8.989357 8.553842 12.909687 9.549055 30 C 5.870181 8.219185 7.962880 12.722574 9.092994 31 C 4.531503 6.861752 6.611895 11.479006 7.764487 32 H 6.786221 7.985494 7.083633 8.881360 7.164806 33 H 5.739801 7.647162 7.230561 11.274353 8.085647 34 H 2.440170 4.189451 3.174846 7.094354 3.780338 35 H 2.120359 4.267169 4.332007 9.797893 5.703127 36 H 3.489466 1.079296 2.205161 6.597048 2.932790 37 H 4.820192 2.742028 2.723896 4.581599 2.158321 38 H 6.858757 5.066114 4.644114 2.672999 3.401445 39 H 6.184534 5.870663 4.631904 2.673274 3.401507 40 H 3.784657 4.022168 2.686877 4.590108 2.148096 41 H 4.899687 7.145393 6.290319 9.774564 6.920002 42 H 7.639168 10.054621 9.629362 13.927629 10.618845 43 H 6.510986 8.775606 8.659553 13.611210 9.864635 44 H 3.387422 5.160567 5.010297 9.858572 6.122766 45 H 2.569725 3.956308 3.547283 8.105630 4.479156 46 H 2.769323 4.791353 4.198151 8.597457 5.102188 47 H 2.685114 4.464700 4.392242 9.448183 5.588259 48 H 3.436938 5.698725 5.407200 10.257811 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031673 9.070636 9.025593 7.924999 6.718399 27 C 8.702109 9.608978 9.365626 8.151581 7.069295 28 C 10.082211 10.990382 10.724513 9.489508 8.430288 29 C 10.838905 11.846030 11.706391 10.526760 9.387011 30 C 10.316522 11.422559 11.444977 10.360290 9.132849 31 C 8.963026 10.091845 10.173757 9.140338 7.882246 32 H 7.933072 8.371622 8.094664 7.336637 6.840877 33 H 9.088233 10.046442 10.107214 9.217142 8.168624 34 H 5.104764 5.995509 5.839042 4.726583 3.538834 35 H 6.797019 8.065421 8.393809 7.543032 6.170843 36 H 2.929254 4.246311 5.260323 5.271291 4.275233 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263458 9.056082 8.681120 7.414163 6.432775 42 H 11.915614 12.911996 12.743968 11.543905 10.425613 43 H 11.040868 12.198987 12.304969 11.266952 10.007020 44 H 7.076614 8.228806 8.539757 7.771826 6.543368 45 H 5.409846 6.502967 6.797799 6.086145 4.904891 46 H 6.455300 7.445042 7.325397 6.172393 4.940705 47 H 6.782695 7.941630 8.097458 7.135914 5.821825 48 H 7.837356 8.942457 8.944993 7.838086 6.554931 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625844 5.612884 6.429552 7.189316 7.200388 33 H 3.166035 3.689794 4.094456 4.083579 3.606107 34 H 3.200412 3.617337 4.999668 5.880582 5.636091 35 H 2.762728 4.037453 4.989203 5.046326 4.094285 36 H 7.309004 8.318838 9.600989 10.029793 9.215808 37 H 8.331420 9.142341 10.508218 11.151002 10.504459 38 H 10.045918 10.630015 12.013172 12.838789 12.368833 39 H 8.148939 8.191557 9.476935 10.606751 10.581667 40 H 5.904840 6.139085 7.478012 8.484417 8.322696 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740078 3.988208 4.920616 4.975761 4.040417 45 H 3.461013 4.488537 5.708029 6.129239 5.423520 46 H 3.319630 3.649039 4.727754 5.433457 5.217264 47 H 4.007833 4.724253 5.633808 5.956957 5.404921 48 H 2.671941 3.194768 3.927321 4.236436 3.850206 31 32 33 34 35 31 C 0.000000 32 H 6.466204 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024623 4.982063 0.000000 35 H 2.827983 7.126642 4.779809 3.483584 0.000000 36 H 7.861039 8.796501 8.574266 5.230117 5.211525 37 H 9.129043 8.394197 9.261528 5.632535 6.806418 38 H 11.022688 9.124331 10.880879 7.017708 8.931488 39 H 9.437537 7.383117 9.493957 5.012691 8.081812 40 H 7.130673 6.480250 7.591208 2.756604 5.632999 41 H 3.363420 5.278926 4.253219 3.182833 4.521332 42 H 3.383811 7.967588 4.847924 6.933368 6.052493 43 H 2.132504 7.986131 4.103021 6.554083 4.562790 44 H 2.800200 5.158834 2.677569 3.644833 2.561070 45 H 4.099027 4.602615 3.783853 2.559396 3.028832 46 H 4.242155 7.415413 6.259503 2.653540 3.060121 47 H 4.428732 8.596349 6.840290 3.881597 2.514094 48 H 3.069365 7.887902 5.750505 3.754552 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317039 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282692 4.951729 4.298252 0.000000 40 H 4.744374 4.292328 4.950966 2.470188 0.000000 41 H 8.221342 8.814961 10.099482 7.351512 5.456600 42 H 11.091058 12.233256 13.909946 11.582883 9.502759 43 H 9.723378 11.144997 13.113391 11.541155 9.239239 44 H 6.056232 7.087174 9.032609 8.286723 6.107790 45 H 4.864779 5.513104 7.318772 6.656011 4.598787 46 H 5.798892 6.885454 8.468995 6.399680 4.061969 47 H 5.351649 6.963061 8.869723 7.555623 5.164605 48 H 6.691880 8.110860 9.929663 8.105743 5.719962 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478990 5.974875 4.514101 0.000000 45 H 4.571369 7.187003 6.069614 1.770110 0.000000 46 H 3.490850 6.387156 6.050613 4.763287 4.411687 47 H 4.893546 6.870046 5.983095 4.908918 4.829176 48 H 3.557998 5.131481 4.544755 4.417723 4.745064 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724522 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4498145300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000056 -0.000009 0.000003 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. B after Tr= 0.000030 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 760. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000084 0.000000699 0.000000257 2 9 0.000000235 0.000001135 0.000000642 3 9 -0.000000521 0.000000444 -0.000000002 4 8 -0.000000257 0.000000036 -0.000000095 5 7 0.000000772 -0.000000401 0.000000166 6 7 0.000000722 -0.000000458 0.000000219 7 7 0.000000835 -0.000000508 0.000000315 8 7 -0.000000079 -0.000000386 -0.000000254 9 7 -0.000000506 -0.000002144 -0.000001166 10 6 0.000001041 -0.000000959 0.000000376 11 6 0.000001002 0.000000191 0.000000646 12 6 0.000000540 0.000000338 0.000000493 13 6 0.000000245 0.000000297 0.000000423 14 6 -0.000000319 0.000000480 0.000000108 15 6 -0.000000564 0.000000764 -0.000000093 16 6 -0.000000534 0.000000955 0.000000140 17 6 -0.000000126 0.000000495 0.000000177 18 6 -0.000000153 -0.000000042 -0.000000277 19 6 -0.000000334 -0.000001760 -0.000000936 20 6 -0.000000272 -0.000000526 -0.000000225 21 6 -0.000000171 -0.000000758 -0.000000266 22 6 -0.000000291 -0.000001016 -0.000000482 23 6 -0.000000339 -0.000001382 -0.000000736 24 6 -0.000000497 -0.000001189 -0.000000963 25 6 -0.000000211 -0.000000753 -0.000000610 26 6 0.000000121 0.000000580 0.000000276 27 6 -0.000000224 0.000000388 0.000000029 28 6 0.000000032 0.000000502 -0.000000005 29 6 -0.000000168 0.000000997 0.000000443 30 6 0.000000150 0.000001149 0.000000486 31 6 0.000000276 0.000000921 0.000000414 32 1 0.000001036 -0.000001148 0.000000182 33 1 0.000000968 0.000000135 0.000000690 34 1 -0.000000171 -0.000000113 -0.000000231 35 1 -0.000000063 0.000000832 0.000000375 36 1 -0.000000014 0.000000240 0.000000063 37 1 0.000000100 -0.000000495 -0.000000149 38 1 -0.000000059 -0.000001228 -0.000000497 39 1 -0.000000616 -0.000001388 -0.000000970 40 1 -0.000000544 -0.000000632 -0.000000583 41 1 -0.000000294 0.000000074 -0.000000107 42 1 -0.000000051 0.000001098 0.000000396 43 1 0.000000267 0.000001439 0.000000749 44 1 0.000000659 0.000000339 0.000000625 45 1 0.000000508 0.000000137 0.000000327 46 1 -0.000000807 0.000000565 -0.000000298 47 1 -0.000000748 0.000001066 -0.000000070 48 1 -0.000000654 0.000000993 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000073 Search for a local minimum. Step number 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 19 110 DE= 1.51D-10 DEPred=-3.96D-11 R=-3.81D+00 Trust test=-3.81D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00252 0.00278 0.00300 0.00478 0.00555 Eigenvalues --- 0.00854 0.01038 0.01242 0.01518 0.01656 Eigenvalues --- 0.01852 0.01985 0.02126 0.02132 0.02151 Eigenvalues --- 0.02177 0.02191 0.02219 0.02232 0.02237 Eigenvalues --- 0.02241 0.02244 0.02264 0.02274 0.02288 Eigenvalues --- 0.02300 0.02312 0.02349 0.02365 0.02471 Eigenvalues --- 0.02525 0.02938 0.02961 0.03489 0.04386 Eigenvalues --- 0.04816 0.05006 0.05233 0.05436 0.05564 Eigenvalues --- 0.05616 0.05973 0.06847 0.07186 0.07378 Eigenvalues --- 0.07761 0.08537 0.08681 0.09580 0.12749 Eigenvalues --- 0.15243 0.15545 0.15831 0.15975 0.15980 Eigenvalues --- 0.15998 0.16001 0.16004 0.16010 0.16019 Eigenvalues --- 0.16041 0.16085 0.16283 0.17501 0.17626 Eigenvalues --- 0.19074 0.19594 0.21429 0.22018 0.22051 Eigenvalues --- 0.22746 0.23108 0.23403 0.23501 0.23715 Eigenvalues --- 0.24177 0.24616 0.24973 0.25004 0.25083 Eigenvalues --- 0.25266 0.25779 0.25981 0.26918 0.27951 Eigenvalues --- 0.28321 0.29610 0.29728 0.30521 0.31500 Eigenvalues --- 0.33169 0.33833 0.34458 0.34567 0.34709 Eigenvalues --- 0.34733 0.35002 0.35121 0.35318 0.35502 Eigenvalues --- 0.35540 0.35572 0.35604 0.35636 0.35760 Eigenvalues --- 0.35965 0.36002 0.36134 0.36634 0.37860 Eigenvalues --- 0.40080 0.40761 0.40989 0.42779 0.42820 Eigenvalues --- 0.43628 0.45404 0.45980 0.46117 0.47029 Eigenvalues --- 0.47197 0.47469 0.47561 0.47804 0.48319 Eigenvalues --- 0.48640 0.49843 0.51244 0.51594 0.52501 Eigenvalues --- 0.52876 0.53965 0.55729 0.57217 0.60058 Eigenvalues --- 0.67306 0.71383 1.30581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.87688313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81424 0.18576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 -0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 0.00000 -0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 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-3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13789 -0.00000 -0.00000 0.00000 0.00000 3.13789 D100 0.00429 0.00000 -0.00000 0.00000 0.00000 0.00429 D101 -3.12678 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 0.00000 0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 0.00000 -0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 -0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.649593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.926440 6.673798 2 9 0 -1.988848 10.819398 2.821669 3 9 0 2.368155 9.375475 -0.054389 4 8 0 1.084419 8.418271 4.470437 5 7 0 1.125781 11.197762 5.089101 6 7 0 2.143754 10.918691 5.934749 7 7 0 2.701421 12.623965 4.566402 8 7 0 -0.492434 7.381502 6.490010 9 7 0 3.769459 4.254647 11.989875 10 6 0 3.060365 11.797197 5.582674 11 6 0 1.479433 12.213736 4.284224 12 6 0 -0.101773 10.427964 5.116086 13 6 0 -0.055046 9.191346 4.179926 14 6 0 -1.351268 8.339414 4.374023 15 6 0 -1.369233 7.118140 3.444045 16 6 0 -1.478480 7.879645 5.803465 17 6 0 -2.193903 7.228574 8.034228 18 6 0 -0.874597 7.012630 7.765506 19 6 0 2.985448 4.722402 11.278444 20 6 0 0.120965 6.429657 8.682228 21 6 0 -0.114483 6.371205 10.060157 22 6 0 0.818229 5.809895 10.914100 23 6 0 2.013887 5.301701 10.397129 24 6 0 2.264376 5.361678 9.023632 25 6 0 1.322404 5.922165 8.177887 26 6 0 0.070076 9.649266 2.730206 27 6 0 1.179243 9.294620 1.966536 28 6 0 1.283836 9.733942 0.658681 29 6 0 0.321197 10.524497 0.058038 30 6 0 -0.790602 10.885536 0.808424 31 6 0 -0.892527 10.445717 2.114776 32 1 0 4.019164 11.848633 6.079425 33 1 0 0.823839 12.619206 3.527258 34 1 0 0.912127 7.972865 5.323130 35 1 0 -2.207679 8.975054 4.140855 36 1 0 -2.744174 7.002757 8.934832 37 1 0 -1.027560 6.781960 10.475305 38 1 0 0.628896 5.770696 11.980349 39 1 0 3.191612 4.967455 8.624420 40 1 0 1.511122 5.963279 7.112429 41 1 0 1.954126 8.677043 2.399302 42 1 0 0.441635 10.846925 -0.968926 43 1 0 -1.578956 11.502561 0.394465 44 1 0 -0.929813 11.080972 4.841724 45 1 0 -0.239745 10.104715 6.147104 46 1 0 -0.487253 6.499174 3.616933 47 1 0 -2.260347 6.514496 3.627483 48 1 0 -1.377480 7.428141 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918006 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799819 0.000000 5 N 5.482233 3.871087 5.596401 2.847811 0.000000 6 N 5.977745 5.174894 6.188832 3.085207 1.352506 7 N 7.665841 5.319696 5.658220 4.506857 2.188586 8 N 2.551354 5.245485 7.415393 2.764061 4.375501 9 N 9.341984 12.661361 13.162477 9.004840 10.139850 10 C 7.255115 5.837276 6.174170 4.069223 2.084599 11 C 6.630295 4.014003 5.260144 3.820507 1.343540 12 C 4.117948 2.996435 5.825984 2.421319 1.449209 13 C 4.045217 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994434 5.875233 2.438870 3.849320 15 C 3.697728 3.804023 5.594879 2.960445 5.057136 16 C 1.734535 4.218262 7.165791 2.938628 4.278129 17 C 1.718370 6.332996 9.531383 4.986319 5.953867 18 C 2.540022 6.338341 8.789154 4.083020 5.355370 19 C 8.187359 11.551364 12.266427 7.976359 9.148585 20 C 3.984786 7.620190 9.489793 4.756260 6.054341 21 C 4.699643 8.700309 10.839427 6.072299 7.038843 22 C 6.072252 9.922814 11.637155 6.956671 7.940675 23 C 6.758154 10.190901 11.222984 6.760369 7.982946 24 C 6.291548 9.291985 9.926319 5.609514 7.129994 25 C 4.977346 7.977240 8.988287 4.475753 6.116468 26 C 5.273669 2.369966 3.620786 2.360646 3.012763 27 C 6.427593 3.618425 2.346101 2.654524 3.657214 28 C 7.590324 4.070281 1.346371 4.037356 4.668658 29 C 7.836052 3.613990 2.350091 4.948531 5.139283 30 C 6.924170 2.343783 3.605894 4.797233 4.700447 31 C 5.610808 1.356928 4.059894 3.683476 3.672294 32 H 8.043567 6.911476 6.816598 4.792593 3.126666 33 H 6.810118 3.412971 5.072957 4.313391 2.133313 34 H 4.118318 4.772391 5.745001 0.977321 3.240429 35 H 2.847627 2.278102 6.220825 3.355077 4.117227 36 H 2.453610 7.246242 10.609985 6.049184 6.882170 37 H 4.423347 8.706499 11.363611 6.572398 7.290225 38 H 6.768851 10.780696 12.682838 7.975960 8.785741 39 H 7.115209 9.734183 9.768851 5.796893 7.455392 40 H 4.919325 7.364938 7.983787 3.631691 5.625136 41 H 6.569767 4.507230 2.584536 2.261184 3.778253 42 H 8.867651 4.502956 2.590950 5.991511 6.106622 43 H 7.360458 2.554612 4.506179 5.763676 5.426611 44 H 4.183678 2.295778 6.144691 3.359310 2.073717 45 H 3.538506 3.824742 6.766938 2.721896 2.044207 46 H 4.193562 4.642367 5.468553 2.623272 5.181302 47 H 3.433486 4.388078 6.569962 3.939847 5.961138 48 H 4.592869 3.471895 4.882127 3.367059 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446292 6.433070 0.000000 9 N 9.149696 11.238066 7.628202 0.000000 10 C 1.317537 1.358380 5.739686 9.921949 0.000000 11 C 2.200613 1.319532 5.666061 11.312311 2.087780 12 C 2.439962 3.603119 3.364701 10.017248 3.477301 13 C 3.301189 4.419315 2.967041 9.999657 4.296970 14 C 4.615595 5.900734 2.476407 10.045315 5.734074 15 C 5.743595 6.938589 3.180573 10.374824 6.788863 16 C 4.730076 6.442861 1.300684 8.885558 5.999756 17 C 6.069600 8.068473 2.302822 7.749391 7.381718 18 C 5.264924 7.383037 1.381667 6.857042 6.568162 19 C 8.225419 10.371445 6.488109 1.157412 9.082957 20 C 5.638417 7.871990 2.467404 5.383559 6.859868 21 C 6.542038 8.786789 3.729543 4.825831 7.718089 22 C 7.256084 9.501117 4.874459 3.505118 8.324605 23 C 7.174976 9.385394 5.086530 2.591370 8.152641 24 C 6.358942 8.532217 4.254284 3.505622 7.340960 25 C 5.538190 7.736836 2.876148 4.827002 6.653693 26 C 4.022522 4.375434 4.426658 11.337055 4.657469 27 C 4.394838 4.490085 5.188096 11.514246 4.783092 28 C 5.475398 5.062811 6.534027 12.829534 5.626614 29 C 6.165455 5.513490 7.204907 13.912953 6.296381 30 C 5.906840 5.416526 6.681885 13.776345 6.201172 31 C 4.902540 4.865356 5.356507 12.553129 5.429380 32 H 2.098305 2.151006 6.362260 9.626234 1.081065 33 H 3.229542 2.145963 6.159872 12.257993 3.146821 34 H 3.250980 5.040529 1.919404 8.150765 4.394064 35 H 5.092225 6.131468 3.316625 10.936889 6.147815 36 H 6.944557 8.963016 3.345285 7.701481 8.241133 37 H 6.912773 9.107659 4.065511 5.629621 8.111817 38 H 8.083683 10.306758 5.830600 3.487353 9.119265 39 H 6.614344 8.679282 4.894438 3.488307 7.477621 40 H 5.132569 7.229370 2.532390 5.639946 6.226949 41 H 4.190505 4.564314 4.939431 10.715974 4.592710 42 H 7.110773 6.237336 8.277522 14.915195 7.119286 43 H 6.700315 6.081466 7.437697 14.683029 6.966177 44 H 3.266168 3.955058 4.073602 10.944311 4.121105 45 H 2.527592 4.182785 2.756325 9.188851 3.751507 46 H 5.641507 6.970093 3.005512 9.657310 6.672239 47 H 6.642027 7.926305 3.474375 10.554387 7.748527 48 H 6.090399 6.952467 4.187074 11.338860 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391217 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897958 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976867 2.526381 1.506942 2.481671 17 C 7.239321 4.809226 4.825228 3.916771 4.664982 18 C 6.686725 4.391035 4.274909 3.672836 4.350957 19 C 10.358922 8.947571 8.922164 8.919692 9.277964 20 C 7.392121 5.362223 5.284754 4.937132 5.489377 21 C 8.368820 6.395412 6.521797 6.142931 6.775342 22 C 9.241300 7.469265 7.585902 7.340149 7.892922 23 C 9.242807 7.657937 7.619936 7.538552 7.942942 24 C 8.368323 6.821645 6.596027 6.599899 6.886224 25 C 7.400617 5.630731 5.344960 5.240324 5.575350 26 C 3.313272 2.515617 1.525463 2.537334 2.997962 27 C 3.739389 3.584011 2.536381 3.621035 3.662626 28 C 4.396840 4.719115 3.806072 4.763638 4.651822 29 C 4.696348 5.076620 4.348426 5.118540 5.091745 30 C 4.358711 4.386321 3.844262 4.417078 4.634068 31 C 3.668595 3.103783 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221921 6.638114 7.639216 33 H 1.080374 2.860537 3.598422 4.874907 5.922687 34 H 4.402971 2.664277 1.930553 2.481556 3.076707 35 H 4.909625 2.738040 2.163824 1.091717 2.153292 36 H 8.162188 5.770367 5.884764 4.952556 5.661495 37 H 8.609221 6.547645 6.810486 6.305243 7.047579 38 H 10.073059 8.327192 8.544894 8.268951 8.869984 39 H 8.618437 7.278183 6.937980 7.076280 7.229318 40 H 6.860610 5.149779 4.633883 4.619324 4.804913 41 H 4.035649 3.830582 2.733478 3.865119 3.816593 42 H 5.526372 6.123577 5.431235 6.168405 6.054535 43 H 4.998974 5.062661 4.689748 5.088637 5.344817 44 H 2.720005 1.089653 2.184921 2.812918 4.225002 45 H 3.297555 1.089277 2.176729 2.737807 4.183528 46 H 6.080243 4.222730 2.784161 2.169376 1.091283 47 H 6.848256 4.710691 3.511989 2.171191 1.091842 48 H 5.884083 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161076 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254438 5.761814 10.288137 6.767203 27 C 4.877260 7.243172 6.561538 10.529918 7.377566 28 C 6.126794 8.530547 7.910204 11.865512 8.754877 29 C 6.576017 8.989351 8.553840 12.909688 9.549055 30 C 5.870178 8.219177 7.962879 12.722582 9.092997 31 C 4.531500 6.861742 6.611895 11.479017 7.764492 32 H 6.786244 7.985512 7.083692 8.881527 7.164903 33 H 5.739793 7.647121 7.230568 11.274437 8.085682 34 H 2.440167 4.189444 3.174844 7.094359 3.780340 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820200 2.742020 2.723897 4.581599 2.158321 38 H 6.858761 5.066110 4.644114 2.673000 3.401445 39 H 6.184529 5.870669 4.631904 2.673274 3.401507 40 H 3.784648 4.022175 2.686876 4.590108 2.148096 41 H 4.899689 7.145389 6.290317 9.774557 6.919999 42 H 7.639167 10.054616 9.629360 13.927628 10.618845 43 H 6.510983 8.775597 8.659552 13.611221 9.864639 44 H 3.387400 5.160521 5.010285 9.858602 6.122772 45 H 2.569725 3.956281 3.547288 8.105665 4.479176 46 H 2.769323 4.791364 4.198134 8.597401 5.102153 47 H 2.685116 4.464720 4.392229 9.448130 5.588228 48 H 3.436938 5.698735 5.407190 10.257769 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031683 9.070646 9.025599 7.924998 6.718395 27 C 8.702113 9.608982 9.365624 8.151574 7.069287 28 C 10.082215 10.990385 10.724510 9.489498 8.430278 29 C 10.838913 11.846037 11.706391 10.526753 9.387003 30 C 10.316535 11.422572 11.444983 10.360287 9.132843 31 C 8.963040 10.091860 10.173766 9.140339 7.882243 32 H 7.933188 8.371763 8.094814 7.336772 6.840985 33 H 9.088274 10.046501 10.107285 9.217212 8.168676 34 H 5.104769 5.995515 5.839046 4.726584 3.538832 35 H 6.797031 8.065432 8.393813 7.543028 6.170838 36 H 2.929247 4.246308 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263458 9.056080 8.681114 7.414152 6.432765 42 H 11.915621 12.912002 12.743967 11.543896 10.425603 43 H 11.040883 12.199002 12.304977 11.266951 10.007016 44 H 7.076632 8.228831 8.539781 7.771842 6.543375 45 H 5.409877 6.503002 6.797831 6.086168 4.904907 46 H 6.455267 7.445000 7.325346 6.172338 4.940657 47 H 6.782667 7.941592 8.097410 7.135863 5.821782 48 H 7.837336 8.942430 8.944955 7.838042 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625814 5.612842 6.429495 7.189256 7.200337 33 H 3.166069 3.689856 4.094518 4.083618 3.606118 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046323 4.094282 36 H 7.308994 8.318832 9.600985 10.029786 9.215797 37 H 8.331435 9.142351 10.508228 11.151016 10.504479 38 H 10.045932 10.630022 12.013178 12.838800 12.368851 39 H 8.148933 8.191544 9.476920 10.606738 10.581659 40 H 5.904828 6.139070 7.477996 8.484401 8.322681 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988217 4.920628 4.975775 4.040431 45 H 3.461014 4.488533 5.708026 6.129241 5.423526 46 H 3.319636 3.649046 4.727763 5.433466 5.217271 47 H 4.007837 4.724257 5.633813 5.956963 5.404927 48 H 2.671947 3.194772 3.927326 4.236444 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466167 0.000000 33 H 3.108869 4.161423 0.000000 34 H 4.434559 5.024662 4.982111 0.000000 35 H 2.827981 7.126646 4.779796 3.483583 0.000000 36 H 7.861026 8.796510 8.574209 5.230109 5.211525 37 H 9.129063 8.394305 9.261559 5.632544 6.806438 38 H 11.022708 9.124480 10.880939 7.017716 8.931502 39 H 9.437532 7.383254 9.494035 5.012689 8.081803 40 H 7.130660 6.480336 7.591256 2.756596 5.632985 41 H 3.363420 5.278889 4.253290 3.182829 4.521331 42 H 3.383811 7.967521 4.847962 6.933365 6.052490 43 H 2.132504 7.986081 4.103012 6.554082 4.562787 44 H 2.800211 5.158835 2.677551 3.644835 2.561064 45 H 4.099034 4.602623 3.783843 2.559400 3.028850 46 H 4.242161 7.415414 6.259536 2.653515 3.060121 47 H 4.428737 8.596354 6.840302 3.881579 2.514094 48 H 3.069374 7.887890 5.750531 3.754534 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814965 10.099483 7.351497 5.456586 42 H 11.091052 12.233270 13.909957 11.582868 9.502741 43 H 9.723365 11.145019 13.113413 11.541148 9.239224 44 H 6.056177 7.087192 9.032640 8.286738 6.107786 45 H 4.864744 5.513137 7.318812 6.656031 4.598791 46 H 5.798908 6.885431 8.468955 6.399620 4.061917 47 H 5.351677 6.963043 8.869687 7.555566 5.164559 48 H 6.691895 8.110852 9.929639 8.105692 5.719919 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974889 4.514115 0.000000 45 H 4.571361 7.187005 6.069622 1.770110 0.000000 46 H 3.490855 6.387165 6.050620 4.763281 4.411684 47 H 4.893549 6.870052 5.983100 4.908911 4.829182 48 H 3.557998 5.131488 4.544764 4.417725 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490353541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000067 0.000013 -0.000006 Rot= 1.000000 -0.000000 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3275 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2606 2516. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000038 0.000000680 0.000000210 2 9 0.000000400 0.000001092 0.000000682 3 9 -0.000000400 0.000000394 -0.000000065 4 8 -0.000000105 -0.000000042 -0.000000030 5 7 0.000000718 -0.000000184 0.000000419 6 7 0.000000677 -0.000000536 0.000000220 7 7 0.000001150 -0.000000594 0.000000554 8 7 -0.000000060 0.000000082 -0.000000003 9 7 -0.000000403 -0.000002116 -0.000001094 10 6 0.000000982 -0.000000713 0.000000237 11 6 0.000000983 -0.000000088 0.000000422 12 6 0.000000397 0.000000191 0.000000433 13 6 0.000000085 0.000000318 0.000000117 14 6 -0.000000228 0.000000653 0.000000187 15 6 -0.000000612 0.000000865 -0.000000049 16 6 -0.000000406 0.000000552 0.000000031 17 6 -0.000000107 0.000000250 0.000000026 18 6 -0.000000193 -0.000000074 -0.000000175 19 6 -0.000000541 -0.000001782 -0.000001038 20 6 -0.000000213 -0.000000505 -0.000000288 21 6 -0.000000122 -0.000000689 -0.000000303 22 6 -0.000000104 -0.000001104 -0.000000502 23 6 -0.000000334 -0.000001327 -0.000000792 24 6 -0.000000451 -0.000001207 -0.000000725 25 6 -0.000000389 -0.000000777 -0.000000599 26 6 -0.000000060 0.000000551 0.000000193 27 6 -0.000000194 0.000000384 0.000000040 28 6 -0.000000118 0.000000572 0.000000069 29 6 -0.000000080 0.000000943 0.000000363 30 6 0.000000137 0.000001152 0.000000587 31 6 0.000000134 0.000000957 0.000000488 32 1 0.000000986 -0.000001158 0.000000159 33 1 0.000000907 0.000000191 0.000000629 34 1 -0.000000181 -0.000000132 -0.000000182 35 1 -0.000000014 0.000000946 0.000000353 36 1 -0.000000023 0.000000245 0.000000058 37 1 0.000000091 -0.000000504 -0.000000168 38 1 -0.000000036 -0.000001224 -0.000000515 39 1 -0.000000663 -0.000001367 -0.000000951 40 1 -0.000000562 -0.000000641 -0.000000579 41 1 -0.000000304 0.000000071 -0.000000165 42 1 -0.000000064 0.000001111 0.000000390 43 1 0.000000290 0.000001442 0.000000742 44 1 0.000000645 0.000000476 0.000000618 45 1 0.000000547 0.000000012 0.000000333 46 1 -0.000000775 0.000000531 -0.000000274 47 1 -0.000000767 0.000001070 -0.000000065 48 1 -0.000000660 0.000001035 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000039 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 19 111 DE= -1.48D-10 DEPred=-3.65D-11 R= 4.05D+00 Trust test= 4.05D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00241 0.00278 0.00292 0.00488 0.00587 Eigenvalues --- 0.00854 0.01040 0.01263 0.01555 0.01653 Eigenvalues --- 0.01853 0.01984 0.02126 0.02132 0.02150 Eigenvalues --- 0.02178 0.02191 0.02220 0.02232 0.02238 Eigenvalues --- 0.02241 0.02245 0.02264 0.02277 0.02288 Eigenvalues --- 0.02300 0.02310 0.02349 0.02370 0.02477 Eigenvalues --- 0.02526 0.02934 0.02958 0.03482 0.04406 Eigenvalues --- 0.04828 0.04971 0.05236 0.05420 0.05562 Eigenvalues --- 0.05615 0.05967 0.06746 0.07195 0.07365 Eigenvalues --- 0.07767 0.08536 0.08692 0.09581 0.12740 Eigenvalues --- 0.15227 0.15575 0.15829 0.15977 0.15980 Eigenvalues --- 0.15998 0.16001 0.16003 0.16011 0.16019 Eigenvalues --- 0.16039 0.16087 0.16275 0.17513 0.17592 Eigenvalues --- 0.19007 0.19556 0.21482 0.22019 0.22111 Eigenvalues --- 0.22916 0.23134 0.23375 0.23514 0.23716 Eigenvalues --- 0.24182 0.24619 0.24981 0.25004 0.25078 Eigenvalues --- 0.25326 0.25792 0.26017 0.26942 0.28058 Eigenvalues --- 0.28382 0.29628 0.29712 0.30521 0.31509 Eigenvalues --- 0.33173 0.33841 0.34456 0.34572 0.34707 Eigenvalues --- 0.34739 0.34948 0.35113 0.35307 0.35502 Eigenvalues --- 0.35537 0.35571 0.35605 0.35627 0.35753 Eigenvalues --- 0.35947 0.36000 0.36134 0.36624 0.37882 Eigenvalues --- 0.39995 0.40789 0.41002 0.42742 0.42802 Eigenvalues --- 0.43624 0.45457 0.45813 0.46118 0.47026 Eigenvalues --- 0.47275 0.47459 0.47580 0.47782 0.48328 Eigenvalues --- 0.48655 0.49795 0.51154 0.51648 0.52501 Eigenvalues --- 0.52880 0.53963 0.55704 0.56972 0.60122 Eigenvalues --- 0.67304 0.71561 1.30677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.09567513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41083056D-03 Quartic linear search produced a step of -0.04309. Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 -0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 -0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 -0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 -0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 -0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 -0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 -0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 -0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 -0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 -0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 -0.00000 -0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 0.00000 -0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 -0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 -0.00000 0.00000 0.00000 1.88807 A39 1.98332 -0.00000 -0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 -0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 -0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 -0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 -0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 -0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 -0.00000 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2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 -0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 -0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D2 3.11344 -0.00000 -0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D4 -3.11457 0.00000 -0.00000 0.00000 0.00000 -3.11457 D5 1.27169 0.00000 -0.00000 0.00001 0.00001 1.27170 D6 -0.83568 -0.00000 -0.00000 0.00001 0.00000 -0.83568 D7 -2.93454 -0.00000 -0.00000 0.00001 0.00001 -2.93453 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.457534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926446 6.673800 2 9 0 -1.988850 10.819397 2.821667 3 9 0 2.368156 9.375477 -0.054386 4 8 0 1.084420 8.418276 4.470441 5 7 0 1.125777 11.197766 5.089101 6 7 0 2.143744 10.918702 5.934759 7 7 0 2.701422 12.623960 4.566399 8 7 0 -0.492434 7.381501 6.490010 9 7 0 3.769461 4.254643 11.989870 10 6 0 3.060358 11.797203 5.582682 11 6 0 1.479436 12.213731 4.284216 12 6 0 -0.101778 10.427968 5.116086 13 6 0 -0.055048 9.191348 4.179927 14 6 0 -1.351267 8.339413 4.374023 15 6 0 -1.369227 7.118137 3.444047 16 6 0 -1.478480 7.879646 5.803465 17 6 0 -2.193902 7.228578 8.034230 18 6 0 -0.874597 7.012631 7.765506 19 6 0 2.985448 4.722398 11.278439 20 6 0 0.120964 6.429656 8.682227 21 6 0 -0.114479 6.371211 10.060158 22 6 0 0.818234 5.809900 10.914099 23 6 0 2.013887 5.301697 10.397126 24 6 0 2.264371 5.361666 9.023628 25 6 0 1.322399 5.922155 8.177884 26 6 0 0.070075 9.649267 2.730206 27 6 0 1.179243 9.294621 1.966538 28 6 0 1.283836 9.733943 0.658682 29 6 0 0.321197 10.524497 0.058039 30 6 0 -0.790602 10.885536 0.808424 31 6 0 -0.892528 10.445717 2.114776 32 1 0 4.019154 11.848642 6.079439 33 1 0 0.823848 12.619193 3.527241 34 1 0 0.912126 7.972868 5.323132 35 1 0 -2.207680 8.975050 4.140852 36 1 0 -2.744172 7.002764 8.934834 37 1 0 -1.027552 6.781973 10.475306 38 1 0 0.628905 5.770707 11.980349 39 1 0 3.191603 4.967436 8.624414 40 1 0 1.511113 5.963263 7.112424 41 1 0 1.954126 8.677045 2.399305 42 1 0 0.441637 10.846925 -0.968926 43 1 0 -1.578956 11.502560 0.394464 44 1 0 -0.929818 11.080975 4.841722 45 1 0 -0.239750 10.104720 6.147104 46 1 0 -0.487245 6.499174 3.616938 47 1 0 -2.260339 6.514491 3.627484 48 1 0 -1.377472 7.428137 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918003 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647684 4.234244 4.799820 0.000000 5 N 5.482228 3.871087 5.596401 2.847808 0.000000 6 N 5.977736 5.174894 6.188842 3.085210 1.352506 7 N 7.665837 5.319698 5.658212 4.506848 2.188586 8 N 2.551354 5.245486 7.415392 2.764061 4.375503 9 N 9.341984 12.661361 13.162473 9.004838 10.139853 10 C 7.255108 5.837278 6.174175 4.069221 2.084599 11 C 6.630293 4.014003 5.260131 3.820496 1.343540 12 C 4.117944 2.996433 5.825984 2.421318 1.449209 13 C 4.045215 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875232 2.438870 3.849320 15 C 3.697733 3.804026 5.594877 2.960444 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278129 17 C 1.718370 6.332995 9.531382 4.986318 5.953864 18 C 2.540022 6.338341 8.789152 4.083019 5.355370 19 C 8.187359 11.551365 12.266423 7.976357 9.148589 20 C 3.984786 7.620191 9.489792 4.756259 6.054343 21 C 4.699643 8.700308 10.839423 6.072295 7.038840 22 C 6.072253 9.922814 11.637150 6.956667 7.940673 23 C 6.758155 10.190902 11.222980 6.760368 7.982950 24 C 6.291547 9.291988 9.926318 5.609516 7.130004 25 C 4.977345 7.977243 8.988287 4.475756 6.116478 26 C 5.273668 2.369966 3.620786 2.360646 3.012763 27 C 6.427591 3.618425 2.346101 2.654524 3.657214 28 C 7.590323 4.070281 1.346371 4.037357 4.668658 29 C 7.836051 3.613990 2.350091 4.948532 5.139282 30 C 6.924169 2.343784 3.605895 4.797233 4.700446 31 C 5.610806 1.356928 4.059894 3.683476 3.672294 32 H 8.043557 6.911478 6.816609 4.792593 3.126666 33 H 6.810119 3.412971 5.072932 4.313377 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240429 35 H 2.847628 2.278103 6.220823 3.355078 4.117229 36 H 2.453610 7.246241 10.609984 6.049182 6.882166 37 H 4.423348 8.706496 11.363605 6.572391 7.290217 38 H 6.768852 10.780694 12.682832 7.975954 8.785735 39 H 7.115209 9.734187 9.768851 5.796897 7.455406 40 H 4.919324 7.364942 7.983790 3.631699 5.625152 41 H 6.569765 4.507229 2.584536 2.261184 3.778253 42 H 8.867650 4.502956 2.590950 5.991511 6.106621 43 H 7.360457 2.554612 4.506179 5.763676 5.426610 44 H 4.183674 2.295777 6.144691 3.359310 2.073718 45 H 3.538501 3.824741 6.766938 2.721895 2.044207 46 H 4.193566 4.642370 5.468551 2.623271 5.181299 47 H 3.433493 4.388082 6.569960 3.939846 5.961138 48 H 4.592873 3.471899 4.882124 3.367058 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446294 6.433070 0.000000 9 N 9.149700 11.238065 7.628201 0.000000 10 C 1.317537 1.358380 5.739687 9.921950 0.000000 11 C 2.200613 1.319532 5.666061 11.312311 2.087780 12 C 2.439962 3.603120 3.364705 10.017252 3.477301 13 C 3.301192 4.419312 2.967042 9.999656 4.296971 14 C 4.615596 5.900733 2.476407 10.045314 5.734074 15 C 5.743597 6.938584 3.180569 10.374816 6.788862 16 C 4.730074 6.442859 1.300684 8.885557 5.999754 17 C 6.069592 8.068469 2.302822 7.749392 7.381711 18 C 5.264922 7.383036 1.381667 6.857042 6.568160 19 C 8.225422 10.371444 6.488109 1.157412 9.082958 20 C 5.638417 7.871989 2.467404 5.383559 6.859867 21 C 6.542029 8.786783 3.729543 4.825831 7.718080 22 C 7.256077 9.501112 4.874458 3.505118 8.324597 23 C 7.174979 9.385394 5.086530 2.591370 8.152641 24 C 6.358955 8.532223 4.254284 3.505622 7.340969 25 C 5.538203 7.736842 2.876148 4.827002 6.653702 26 C 4.022528 4.375431 4.426658 11.337054 4.657472 27 C 4.394847 4.490079 5.188095 11.514243 4.783096 28 C 5.475407 5.062805 6.534027 12.829531 5.626619 29 C 6.165461 5.513485 7.204906 13.912950 6.296385 30 C 5.906844 5.416524 6.681885 13.776344 6.201176 31 C 4.902544 4.865355 5.356507 12.553128 5.429383 32 H 2.098305 2.151006 6.362260 9.626233 1.081065 33 H 3.229542 2.145963 6.159872 12.257994 3.146821 34 H 3.250986 5.040525 1.919403 8.150764 4.394065 35 H 5.092227 6.131470 3.316626 10.936889 6.147817 36 H 6.944548 8.963012 3.345285 7.701482 8.241125 37 H 6.912757 9.107648 4.065510 5.629621 8.111801 38 H 8.083671 10.306749 5.830599 3.487353 9.119252 39 H 6.614364 8.679293 4.894438 3.488307 7.477638 40 H 5.132591 7.229382 2.532390 5.639946 6.226967 41 H 4.190515 4.564306 4.939429 10.715971 4.592714 42 H 7.110780 6.237331 8.277522 14.915193 7.119291 43 H 6.700318 6.081465 7.437697 14.683028 6.966180 44 H 3.266167 3.955062 4.073606 10.944316 4.121106 45 H 2.527587 4.182786 2.756330 9.188856 3.751504 46 H 5.641509 6.970085 3.005506 9.657300 6.672237 47 H 6.642028 7.926301 3.474370 10.554378 7.748526 48 H 6.090403 6.952462 4.187070 11.338852 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976868 2.526380 1.506942 2.481671 17 C 7.239320 4.809224 4.825226 3.916771 4.664983 18 C 6.686725 4.391036 4.274909 3.672836 4.350954 19 C 10.358924 8.947575 8.922164 8.919690 9.277956 20 C 7.392122 5.362227 5.284754 4.937131 5.489372 21 C 8.368817 6.395411 6.521795 6.142930 6.775339 22 C 9.241298 7.469266 7.585900 7.340147 7.892918 23 C 9.242808 7.657941 7.619936 7.538551 7.942935 24 C 8.368329 6.821654 6.596030 6.599898 6.886215 25 C 7.400624 5.630740 5.344964 5.240323 5.575342 26 C 3.313265 2.515617 1.525463 2.537334 2.997962 27 C 3.739379 3.584012 2.536381 3.621034 3.662623 28 C 4.396829 4.719115 3.806072 4.763638 4.651821 29 C 4.696339 5.076619 4.348426 5.118540 5.091745 30 C 4.358705 4.386320 3.844262 4.417079 4.634070 31 C 3.668591 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221923 6.638114 7.639216 33 H 1.080374 2.860538 3.598413 4.874903 5.922678 34 H 4.402966 2.664279 1.930553 2.481554 3.076702 35 H 4.909627 2.738042 2.163825 1.091717 2.153292 36 H 8.162187 5.770365 5.884763 4.952556 5.661496 37 H 8.609215 6.547639 6.810481 6.305242 7.047578 38 H 10.073054 8.327190 8.544891 8.268950 8.869981 39 H 8.618446 7.278195 6.937985 7.076279 7.229308 40 H 6.860620 5.149793 4.633889 4.619324 4.804902 41 H 4.035637 3.830583 2.733478 3.865117 3.816589 42 H 5.526363 6.123576 5.431235 6.168405 6.054536 43 H 4.998970 5.062659 4.689748 5.088638 5.344821 44 H 2.720010 1.089653 2.184922 2.812920 4.225004 45 H 3.297556 1.089277 2.176729 2.737808 4.183529 46 H 6.080235 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244455 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161076 3.753898 2.487164 3.717337 1.398343 26 C 3.869690 6.254437 5.761814 10.288136 6.767203 27 C 4.877259 7.243170 6.561537 10.529915 7.377564 28 C 6.126794 8.530546 7.910203 11.865509 8.754876 29 C 6.576017 8.989350 8.553840 12.909685 9.549054 30 C 5.870178 8.219176 7.962879 12.722581 9.092997 31 C 4.531500 6.861741 6.611895 11.479016 7.764492 32 H 6.786241 7.985503 7.083687 8.881526 7.164900 33 H 5.739792 7.647123 7.230570 11.274439 8.085685 34 H 2.440165 4.189442 3.174842 7.094358 3.780338 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597053 2.932792 37 H 4.820199 2.742022 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184529 5.870668 4.631904 2.673274 3.401507 40 H 3.784649 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774554 6.919997 42 H 7.639167 10.054616 9.629360 13.927626 10.618844 43 H 6.510983 8.775597 8.659552 13.611220 9.864639 44 H 3.387401 5.160520 5.010288 9.858608 6.122776 45 H 2.569726 3.956279 3.547290 8.105671 4.479181 46 H 2.769323 4.791364 4.198130 8.597391 5.102147 47 H 2.685116 4.464722 4.392226 9.448122 5.588223 48 H 3.436938 5.698736 5.407187 10.257760 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070644 9.025598 7.924999 6.718398 27 C 8.702110 9.608978 9.365622 8.151574 7.069288 28 C 10.082211 10.990381 10.724507 9.489498 8.430279 29 C 10.838910 11.846034 11.706389 10.526753 9.387004 30 C 10.316533 11.422570 11.444982 10.360289 9.132845 31 C 8.963038 10.091858 10.173766 9.140341 7.882245 32 H 7.933176 8.371752 8.094813 7.336782 6.840994 33 H 9.088274 10.046501 10.107287 9.217216 8.168681 34 H 5.104765 5.995511 5.839044 4.726586 3.538835 35 H 6.797032 8.065433 8.393814 7.543029 6.170839 36 H 2.929249 4.246310 5.260328 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056075 8.681111 7.414152 6.432766 42 H 11.915618 12.911999 12.743965 11.543897 10.425604 43 H 11.040882 12.199001 12.304977 11.266953 10.007018 44 H 7.076632 8.228832 8.539787 7.771851 6.543384 45 H 5.409877 6.503003 6.797837 6.086179 4.904918 46 H 6.455262 7.444993 7.325336 6.172326 4.940646 47 H 6.782664 7.941588 8.097402 7.135852 5.821771 48 H 7.837333 8.942425 8.944948 7.838034 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625819 5.612849 6.429504 7.189263 7.200343 33 H 3.166054 3.689834 4.094494 4.083598 3.606104 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094282 36 H 7.308993 8.318831 9.600984 10.029785 9.215796 37 H 8.331431 9.142346 10.508223 11.151012 10.504475 38 H 10.045928 10.630017 12.013173 12.838796 12.368848 39 H 8.148936 8.191547 9.476922 10.606740 10.581662 40 H 5.904833 6.139074 7.477999 8.484404 8.322685 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920628 4.975774 4.040430 45 H 3.461014 4.488533 5.708026 6.129240 5.423525 46 H 3.319636 3.649044 4.727763 5.433468 5.217274 47 H 4.007837 4.724255 5.633812 5.956964 5.404929 48 H 2.671946 3.194769 3.927324 4.236444 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466172 0.000000 33 H 3.108859 4.161423 0.000000 34 H 4.434559 5.024664 4.982104 0.000000 35 H 2.827980 7.126648 4.779797 3.483582 0.000000 36 H 7.861025 8.796499 8.574212 5.230106 5.211526 37 H 9.129060 8.394285 9.261557 5.632538 6.806438 38 H 11.022705 9.124463 10.880938 7.017711 8.931503 39 H 9.437536 7.383274 9.494041 5.012694 8.081804 40 H 7.130665 6.480356 7.591263 2.756604 5.632985 41 H 3.363420 5.278898 4.253269 3.182829 4.521330 42 H 3.383811 7.967529 4.847941 6.933365 6.052489 43 H 2.132504 7.986085 4.103002 6.554082 4.562787 44 H 2.800210 5.158835 2.677559 3.644837 2.561068 45 H 4.099033 4.602619 3.783847 2.559402 3.028853 46 H 4.242163 7.415413 6.259524 2.653509 3.060121 47 H 4.428739 8.596353 6.840296 3.881574 2.514094 48 H 3.069376 7.887891 5.750520 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708585 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221336 8.814959 10.099477 7.351499 5.456590 42 H 11.091051 12.233266 13.909952 11.582869 9.502744 43 H 9.723365 11.145016 13.113410 11.541151 9.239228 44 H 6.056175 7.087189 9.032639 8.286750 6.107799 45 H 4.864741 5.513131 7.318810 6.656045 4.598807 46 H 5.798909 6.885428 8.468949 6.399606 4.061903 47 H 5.351680 6.963044 8.869685 7.555552 5.164544 48 H 6.691897 8.110851 9.929635 8.105681 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974888 4.514113 0.000000 45 H 4.571361 7.187004 6.069621 1.770110 0.000000 46 H 3.490852 6.387167 6.050624 4.763282 4.411683 47 H 4.893544 6.870053 5.983104 4.908913 4.829183 48 H 3.557993 5.131489 4.544769 4.417727 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492387261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1365 732. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000101 0.000000703 0.000000245 2 9 0.000000368 0.000001101 0.000000675 3 9 -0.000000384 0.000000392 -0.000000084 4 8 -0.000000139 -0.000000081 -0.000000085 5 7 0.000000822 -0.000000016 0.000000393 6 7 0.000000705 -0.000000667 0.000000058 7 7 0.000000984 -0.000000392 0.000000442 8 7 -0.000000217 0.000000108 0.000000005 9 7 -0.000000518 -0.000002112 -0.000001180 10 6 0.000000980 -0.000000903 0.000000395 11 6 0.000000820 -0.000000202 0.000000534 12 6 0.000000480 0.000000157 0.000000376 13 6 0.000000079 0.000000393 0.000000141 14 6 -0.000000155 0.000000644 0.000000164 15 6 -0.000000636 0.000000839 -0.000000073 16 6 -0.000000125 0.000000404 0.000000120 17 6 -0.000000059 0.000000238 0.000000056 18 6 -0.000000114 -0.000000054 -0.000000239 19 6 -0.000000283 -0.000001844 -0.000000838 20 6 -0.000000226 -0.000000503 -0.000000344 21 6 -0.000000094 -0.000000649 -0.000000361 22 6 -0.000000240 -0.000001100 -0.000000492 23 6 -0.000000389 -0.000001328 -0.000000799 24 6 -0.000000464 -0.000001138 -0.000000858 25 6 -0.000000469 -0.000000762 -0.000000595 26 6 -0.000000048 0.000000540 0.000000227 27 6 -0.000000176 0.000000379 0.000000034 28 6 -0.000000179 0.000000578 0.000000113 29 6 -0.000000060 0.000000951 0.000000337 30 6 0.000000154 0.000001145 0.000000548 31 6 0.000000167 0.000000946 0.000000505 32 1 0.000001062 -0.000001148 0.000000171 33 1 0.000000954 0.000000222 0.000000717 34 1 -0.000000159 -0.000000106 -0.000000179 35 1 -0.000000016 0.000001001 0.000000383 36 1 -0.000000040 0.000000266 0.000000087 37 1 0.000000070 -0.000000530 -0.000000156 38 1 -0.000000046 -0.000001262 -0.000000505 39 1 -0.000000626 -0.000001360 -0.000000944 40 1 -0.000000532 -0.000000607 -0.000000550 41 1 -0.000000300 0.000000083 -0.000000164 42 1 -0.000000071 0.000001104 0.000000401 43 1 0.000000274 0.000001435 0.000000740 44 1 0.000000683 0.000000481 0.000000600 45 1 0.000000512 0.000000015 0.000000317 46 1 -0.000000801 0.000000560 -0.000000272 47 1 -0.000000788 0.000001053 -0.000000064 48 1 -0.000000659 0.000001028 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 RMS 0.000000624 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 0.000000053 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 19 112 DE= 3.18D-11 DEPred=-3.46D-12 R=-9.21D+00 Trust test=-9.21D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00216 0.00281 0.00328 0.00498 0.00650 Eigenvalues --- 0.00847 0.01034 0.01254 0.01592 0.01652 Eigenvalues --- 0.01853 0.01980 0.02125 0.02130 0.02143 Eigenvalues --- 0.02177 0.02191 0.02220 0.02232 0.02236 Eigenvalues --- 0.02240 0.02244 0.02264 0.02274 0.02286 Eigenvalues --- 0.02300 0.02308 0.02351 0.02401 0.02472 Eigenvalues --- 0.02534 0.02865 0.02944 0.03481 0.04396 Eigenvalues --- 0.04864 0.04960 0.05228 0.05446 0.05571 Eigenvalues --- 0.05620 0.05958 0.06748 0.07205 0.07536 Eigenvalues --- 0.07994 0.08492 0.08601 0.09599 0.12822 Eigenvalues --- 0.15283 0.15437 0.15837 0.15977 0.15979 Eigenvalues --- 0.15997 0.16001 0.16003 0.16011 0.16019 Eigenvalues --- 0.16043 0.16091 0.16282 0.17500 0.17653 Eigenvalues --- 0.19004 0.19602 0.21540 0.21939 0.22032 Eigenvalues --- 0.22844 0.23087 0.23363 0.23488 0.23711 Eigenvalues --- 0.24173 0.24622 0.24982 0.25006 0.25096 Eigenvalues --- 0.25300 0.25793 0.26040 0.26594 0.28226 Eigenvalues --- 0.28399 0.29635 0.29817 0.30564 0.31624 Eigenvalues --- 0.33175 0.33716 0.34455 0.34560 0.34712 Eigenvalues --- 0.34740 0.34875 0.35097 0.35303 0.35505 Eigenvalues --- 0.35535 0.35572 0.35603 0.35629 0.35759 Eigenvalues --- 0.35938 0.36005 0.36128 0.36628 0.37926 Eigenvalues --- 0.39797 0.40722 0.41041 0.42789 0.42813 Eigenvalues --- 0.43632 0.45460 0.45855 0.46119 0.47044 Eigenvalues --- 0.47186 0.47459 0.47528 0.47827 0.48329 Eigenvalues --- 0.48630 0.49786 0.51121 0.51567 0.52454 Eigenvalues --- 0.52883 0.53961 0.55648 0.56671 0.60113 Eigenvalues --- 0.67182 0.71333 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.72200160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16000552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -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 0.000147 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.327115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978138 7.926396 6.673777 2 9 0 -1.988836 10.819417 2.821690 3 9 0 2.368135 9.375475 -0.054406 4 8 0 1.084417 8.418248 4.470423 5 7 0 1.125797 11.197741 5.089104 6 7 0 2.143781 10.918650 5.934733 7 7 0 2.701435 12.623948 4.566411 8 7 0 -0.492434 7.381502 6.490008 9 7 0 3.769468 4.254709 11.989903 10 6 0 3.060390 11.797159 5.582663 11 6 0 1.479442 12.213729 4.284242 12 6 0 -0.101760 10.427947 5.116091 13 6 0 -0.055044 9.191335 4.179922 14 6 0 -1.351271 8.339412 4.374018 15 6 0 -1.369252 7.118146 3.444030 16 6 0 -1.478482 7.879631 5.803457 17 6 0 -2.193914 7.228535 8.034210 18 6 0 -0.874602 7.012616 7.765498 19 6 0 2.985454 4.722450 11.278466 20 6 0 0.120962 6.429658 8.682227 21 6 0 -0.114498 6.371197 10.060154 22 6 0 0.818217 5.809902 10.914104 23 6 0 2.013890 5.301733 10.397143 24 6 0 2.264391 5.361718 9.023649 25 6 0 1.322416 5.922191 8.177896 26 6 0 0.070075 9.649265 2.730205 27 6 0 1.179234 9.294615 1.966526 28 6 0 1.283823 9.733947 0.658674 29 6 0 0.321188 10.524516 0.058043 30 6 0 -0.790602 10.885560 0.808438 31 6 0 -0.892524 10.445731 2.114788 32 1 0 4.019197 11.848582 6.079401 33 1 0 0.823839 12.619216 3.527293 34 1 0 0.912128 7.972848 5.323119 35 1 0 -2.207678 8.975061 4.140859 36 1 0 -2.744188 7.002706 8.934808 37 1 0 -1.027587 6.781932 10.475294 38 1 0 0.628876 5.770696 11.980351 39 1 0 3.191638 4.967514 8.624444 40 1 0 1.511143 5.963311 7.112440 41 1 0 1.954114 8.677027 2.399281 42 1 0 0.441623 10.846950 -0.968920 43 1 0 -1.578953 11.502596 0.394489 44 1 0 -0.929797 11.080961 4.841736 45 1 0 -0.239727 10.104692 6.147108 46 1 0 -0.487277 6.499170 3.616910 47 1 0 -2.260371 6.514511 3.627465 48 1 0 -1.377498 7.428157 2.397798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918014 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647692 4.234243 4.799821 0.000000 5 N 5.482260 3.871076 5.596405 2.847817 0.000000 6 N 5.977778 5.174882 6.188820 3.085201 1.352506 7 N 7.665868 5.319682 5.658234 4.506870 2.188586 8 N 2.551354 5.245478 7.415398 2.764060 4.375487 9 N 9.341985 12.661342 13.162498 9.004840 10.139808 10 C 7.255147 5.837262 6.174164 4.069225 2.084599 11 C 6.630319 4.013990 5.260164 3.820522 1.343540 12 C 4.117972 2.996428 5.825986 2.421320 1.449209 13 C 4.045227 2.869668 4.882134 1.407276 2.499333 14 C 2.847133 2.994434 5.875231 2.438869 3.849319 15 C 3.697709 3.804024 5.594876 2.960445 5.057137 16 C 1.734535 4.218262 7.165791 2.938629 4.278133 17 C 1.718370 6.332997 9.531387 4.986326 5.953883 18 C 2.540022 6.338335 8.789160 4.083023 5.355367 19 C 8.187360 11.551347 12.266446 7.976360 9.148547 20 C 3.984786 7.620179 9.489804 4.756263 6.054325 21 C 4.699642 8.700297 10.839441 6.072307 7.038835 22 C 6.072251 9.922799 11.637171 6.956677 7.940657 23 C 6.758155 10.190885 11.223000 6.760370 7.982913 24 C 6.291549 9.291970 9.926333 5.609508 7.129951 25 C 4.977347 7.977228 8.988298 4.475747 6.116431 26 C 5.273675 2.369966 3.620787 2.360646 3.012762 27 C 6.427595 3.618424 2.346101 2.654526 3.657217 28 C 7.590324 4.070281 1.346371 4.037358 4.668659 29 C 7.836053 3.613990 2.350091 4.948533 5.139280 30 C 6.924172 2.343784 3.605895 4.797234 4.700441 31 C 5.610813 1.356928 4.059894 3.683476 3.672288 32 H 8.043601 6.911462 6.816586 4.792592 3.126666 33 H 6.810136 3.412959 5.072994 4.313412 2.133313 34 H 4.118325 4.772388 5.745006 0.977321 3.240425 35 H 2.847627 2.278101 6.220823 3.355077 4.117224 36 H 2.453609 7.246244 10.609988 6.049191 6.882191 37 H 4.423345 8.706488 11.363625 6.572410 7.290232 38 H 6.768850 10.780680 12.682856 7.975969 8.785729 39 H 7.115211 9.734168 9.768864 5.796882 7.455337 40 H 4.919327 7.364927 7.983795 3.631676 5.625091 41 H 6.569770 4.507229 2.584535 2.261187 3.778261 42 H 8.867650 4.502956 2.590950 5.991513 6.106619 43 H 7.360461 2.554612 4.506179 5.763677 5.426602 44 H 4.183701 2.295769 6.144692 3.359311 2.073716 45 H 3.538537 3.824737 6.766939 2.721897 2.044208 46 H 4.193543 4.642369 5.468553 2.623274 5.181307 47 H 3.433457 4.388078 6.569959 3.939848 5.961139 48 H 4.592852 3.471896 4.882122 3.367058 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433060 0.000000 9 N 9.149647 11.238019 7.628203 0.000000 10 C 1.317537 1.358380 5.739675 9.921898 0.000000 11 C 2.200613 1.319532 5.666050 11.312269 2.087780 12 C 2.439963 3.603120 3.364684 10.017213 3.477301 13 C 3.301183 4.419319 2.967036 9.999649 4.296968 14 C 4.615592 5.900736 2.476410 10.045321 5.734073 15 C 5.743590 6.938594 3.180590 10.374858 6.788861 16 C 4.730080 6.442866 1.300683 8.885559 5.999761 17 C 6.069625 8.068491 2.302822 7.749392 7.381742 18 C 5.264925 7.383038 1.381667 6.857043 6.568165 19 C 8.225374 10.371403 6.488111 1.157412 9.082912 20 C 5.638402 7.871977 2.467405 5.383560 6.859855 21 C 6.542038 8.786785 3.729544 4.825831 7.718090 22 C 7.256071 9.501102 4.874460 3.505118 8.324593 23 C 7.174938 9.385360 5.086531 2.591370 8.152604 24 C 6.358886 8.532172 4.254285 3.505622 7.340906 25 C 5.538143 7.736800 2.876149 4.827002 6.653649 26 C 4.022511 4.375437 4.426657 11.337052 4.657462 27 C 4.394827 4.490095 5.188098 11.514254 4.783087 28 C 5.475386 5.062819 6.534030 12.829545 5.626607 29 C 6.165442 5.513490 7.204908 13.912958 6.296370 30 C 5.906826 5.416519 6.681883 13.776341 6.201159 31 C 4.902528 4.865349 5.356503 12.553120 5.429369 32 H 2.098305 2.151006 6.362249 9.626178 1.081065 33 H 3.229542 2.145963 6.159862 12.257955 3.146822 34 H 3.250968 5.040532 1.919404 8.150764 4.394058 35 H 5.092221 6.131465 3.316624 10.936887 6.147811 36 H 6.944589 8.963039 3.345285 7.701481 8.241165 37 H 6.912793 9.107670 4.065511 5.629621 8.111837 38 H 8.083679 10.306749 5.830600 3.487353 9.119262 39 H 6.614270 8.679223 4.894439 3.488308 7.477547 40 H 5.132505 7.229326 2.532392 5.639947 6.226891 41 H 4.190497 4.564332 4.939436 10.715990 4.592710 42 H 7.110760 6.237336 8.277524 14.915203 7.119275 43 H 6.700301 6.081454 7.437694 14.683020 6.966162 44 H 3.266171 3.955055 4.073583 10.944272 4.121105 45 H 2.527597 4.182785 2.756303 9.188808 3.751509 46 H 5.641505 6.970104 3.005533 9.657355 6.672243 47 H 6.642024 7.926308 3.474396 10.554432 7.748527 48 H 6.090391 6.952469 4.187088 11.338894 6.994741 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391223 1.551710 0.000000 14 C 4.799097 2.544391 1.563218 0.000000 15 C 5.897964 3.918814 2.562575 1.535152 0.000000 16 C 5.462759 2.976868 2.526382 1.506942 2.481670 17 C 7.239334 4.809237 4.825234 3.916771 4.664976 18 C 6.686722 4.391028 4.274909 3.672838 4.350966 19 C 10.358885 8.947538 8.922157 8.919697 9.277996 20 C 7.392106 5.362205 5.284751 4.937134 5.489396 21 C 8.368811 6.395400 6.521798 6.142933 6.775356 22 C 9.241282 7.469247 7.585900 7.340151 7.892942 23 C 9.242775 7.657907 7.619930 7.538556 7.942971 24 C 8.368284 6.821609 6.596017 6.599904 6.886258 25 C 7.400585 5.630698 5.344951 5.240329 5.575382 26 C 3.313280 2.515616 1.525462 2.537334 2.997961 27 C 3.739406 3.584013 2.536381 3.621034 3.662623 28 C 4.396855 4.719115 3.806072 4.763637 4.651820 29 C 4.696355 5.076619 4.348426 5.118539 5.091743 30 C 4.358709 4.386318 3.844261 4.417078 4.634067 31 C 3.668592 3.103779 2.557276 3.122684 3.614827 32 H 3.131498 4.464130 5.221917 6.638112 7.639214 33 H 1.080374 2.860537 3.598434 4.874912 5.922697 34 H 4.402975 2.664270 1.930552 2.481559 3.076717 35 H 4.909621 2.738037 2.163824 1.091717 2.153291 36 H 8.162205 5.770382 5.884772 4.952556 5.661486 37 H 8.609224 6.547644 6.810490 6.305243 7.047585 38 H 10.073045 8.327177 8.544894 8.268953 8.870002 39 H 8.618387 7.278140 6.937967 7.076287 7.229359 40 H 6.860572 5.149742 4.633869 4.619332 4.804951 41 H 4.035672 3.830586 2.733479 3.865118 3.816591 42 H 5.526379 6.123576 5.431235 6.168404 6.054533 43 H 4.998966 5.062657 4.689747 5.088637 5.344817 44 H 2.720000 1.089653 2.184920 2.812914 4.224997 45 H 3.297552 1.089277 2.176729 2.737807 4.183528 46 H 6.080256 4.222731 2.784163 2.169376 1.091283 47 H 6.848259 4.710689 3.511989 2.171191 1.091842 48 H 5.884087 4.244451 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226148 0.000000 21 C 4.717553 3.027119 2.500924 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933607 3.763201 2.452100 2.418957 25 C 4.161078 3.753899 2.487165 3.717338 1.398343 26 C 3.869691 6.254442 5.761815 10.288134 6.767203 27 C 4.877260 7.243176 6.561542 10.529926 7.377572 28 C 6.126794 8.530549 7.910209 11.865523 8.754884 29 C 6.576018 8.989353 8.553843 12.909693 9.549058 30 C 5.870178 8.219178 7.962878 12.722578 9.092995 31 C 4.531500 6.861744 6.611893 11.479009 7.764487 32 H 6.786250 7.985540 7.083697 8.881478 7.164892 33 H 5.739796 7.647128 7.230563 11.274403 8.085667 34 H 2.440170 4.189452 3.174849 7.094358 3.780342 35 H 2.120359 4.267168 4.332008 9.797895 5.703128 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742019 2.723897 4.581598 2.158321 38 H 6.858760 5.066110 4.644114 2.672999 3.401445 39 H 6.184530 5.870669 4.631904 2.673275 3.401507 40 H 3.784651 4.022176 2.686877 4.590109 2.148096 41 H 4.899690 7.145396 6.290325 9.774572 6.920009 42 H 7.639167 10.054617 9.629363 13.927635 10.618848 43 H 6.510983 8.775597 8.659550 13.611213 9.864634 44 H 3.387399 5.160529 5.010275 9.858566 6.122751 45 H 2.569728 3.956296 3.547279 8.105625 4.479152 46 H 2.769323 4.791359 4.198147 8.597443 5.102179 47 H 2.685116 4.464711 4.392241 9.448173 5.588253 48 H 3.436938 5.698730 5.407198 10.257800 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784331 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031685 9.070647 9.025597 7.924994 6.718392 27 C 8.702122 9.608991 9.365632 8.151578 7.069291 28 C 10.082223 10.990394 10.724519 9.489505 8.430284 29 C 10.838917 11.846041 11.706395 10.526757 9.387006 30 C 10.316532 11.422569 11.444979 10.360284 9.132841 31 C 8.963035 10.091854 10.173759 9.140332 7.882237 32 H 7.933195 8.371755 8.094776 7.336712 6.840938 33 H 9.088261 10.046480 10.107256 9.217179 8.168650 34 H 5.104777 5.995520 5.839045 4.726577 3.538825 35 H 6.797026 8.065428 8.393811 7.543029 6.170839 36 H 2.929245 4.246307 5.260327 5.271299 4.275242 37 H 1.083871 2.131757 3.383441 3.867996 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388173 2.140564 1.082823 41 H 8.263473 9.056096 8.681128 7.414162 6.432772 42 H 11.915625 12.912007 12.743973 11.543903 10.425608 43 H 11.040877 12.198995 12.304970 11.266946 10.007012 44 H 7.076615 8.228807 8.539749 7.771806 6.543343 45 H 5.409861 6.502978 6.797794 6.086123 4.904866 46 H 6.455288 7.445028 7.325384 6.172382 4.940698 47 H 6.782684 7.941618 8.097449 7.135910 5.821824 48 H 7.837349 8.942449 8.944983 7.838076 6.554923 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625804 5.612832 6.429482 7.189240 7.200321 33 H 3.166088 3.689888 4.094550 4.083641 3.606127 34 H 3.200412 3.617338 4.999668 5.880582 5.636091 35 H 2.762726 4.037451 4.989199 5.046322 4.094281 36 H 7.308999 8.318837 9.600987 10.029788 9.215798 37 H 8.331439 9.142361 10.508237 11.151020 10.504476 38 H 10.045933 10.630033 12.013189 12.838805 12.368847 39 H 8.148927 8.191547 9.476927 10.606742 10.581656 40 H 5.904822 6.139070 7.477999 8.484404 8.322680 41 H 2.145778 1.081263 2.143848 3.400155 3.865471 42 H 3.905896 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988217 4.920627 4.975773 4.040427 45 H 3.461014 4.488534 5.708026 6.129241 5.423524 46 H 3.319637 3.649046 4.727763 5.433467 5.217273 47 H 4.007835 4.724255 5.633809 5.956959 5.404924 48 H 2.671944 3.194767 3.927321 4.236440 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466154 0.000000 33 H 3.108875 4.161423 0.000000 34 H 4.434558 5.024655 4.982120 0.000000 35 H 2.827979 7.126643 4.779793 3.483584 0.000000 36 H 7.861028 8.796547 8.574219 5.230117 5.211524 37 H 9.129060 8.394334 9.261554 5.632555 6.806431 38 H 11.022702 9.124483 10.880920 7.017723 8.931497 39 H 9.437524 7.383170 9.493996 5.012678 8.081806 40 H 7.130655 6.480272 7.591228 2.756579 5.632989 41 H 3.363420 5.278883 4.253326 3.182834 4.521331 42 H 3.383811 7.967504 4.847983 6.933368 6.052488 43 H 2.132504 7.986063 4.103012 6.554082 4.562786 44 H 2.800206 5.158837 2.677542 3.644829 2.561058 45 H 4.099031 4.602627 3.783839 2.559391 3.028849 46 H 4.242163 7.415415 6.259554 2.653528 3.060121 47 H 4.428735 8.596353 6.840308 3.881590 2.514092 48 H 3.069372 7.887882 5.750542 3.754542 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282703 4.951728 4.298251 0.000000 40 H 4.744388 4.292328 4.950965 2.470188 0.000000 41 H 8.221345 8.814982 10.099501 7.351504 5.456587 42 H 11.091052 12.233274 13.909962 11.582875 9.502746 43 H 9.723365 11.145012 13.113405 11.541143 9.239223 44 H 6.056188 7.087185 9.032618 8.286696 6.107751 45 H 4.864763 5.513135 7.318792 6.655979 4.598744 46 H 5.798900 6.885443 8.468980 6.399671 4.061965 47 H 5.351664 6.963048 8.869708 7.555621 5.164610 48 H 6.691888 8.110857 9.929655 8.105732 5.719954 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478998 5.974887 4.514110 0.000000 45 H 4.571364 7.187005 6.069619 1.770111 0.000000 46 H 3.490856 6.387166 6.050622 4.763280 4.411686 47 H 4.893547 6.870048 5.983098 4.908905 4.829182 48 H 3.557994 5.131485 4.544764 4.417719 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724520 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492393332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000034 -0.000016 0.000015 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3066 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000008 0.000000662 0.000000204 2 9 0.000000077 0.000001174 0.000000639 3 9 -0.000000636 0.000000470 0.000000087 4 8 -0.000000282 0.000000243 -0.000000271 5 7 0.000000691 -0.000000670 0.000000439 6 7 0.000000531 -0.000000430 0.000000244 7 7 0.000000942 -0.000000650 0.000000407 8 7 0.000000071 -0.000000290 -0.000000179 9 7 -0.000000383 -0.000002203 -0.000001067 10 6 0.000001096 -0.000000620 0.000000252 11 6 0.000001075 0.000000163 0.000000416 12 6 0.000000586 0.000000754 0.000000508 13 6 0.000000267 -0.000000035 0.000000540 14 6 -0.000000264 0.000000539 0.000000018 15 6 -0.000000722 0.000000654 -0.000000201 16 6 -0.000000629 0.000001011 0.000000277 17 6 -0.000000018 0.000000347 0.000000194 18 6 -0.000000200 0.000000027 -0.000000306 19 6 -0.000000584 -0.000001642 -0.000001141 20 6 -0.000000297 -0.000000542 -0.000000375 21 6 -0.000000073 -0.000000638 -0.000000094 22 6 -0.000000383 -0.000001020 -0.000000431 23 6 -0.000000208 -0.000001428 -0.000000729 24 6 -0.000000483 -0.000001174 -0.000000945 25 6 -0.000000271 -0.000000896 -0.000000630 26 6 0.000000240 0.000000500 0.000000180 27 6 -0.000000391 0.000000384 0.000000186 28 6 0.000000185 0.000000536 -0.000000303 29 6 -0.000000145 0.000000927 0.000000550 30 6 0.000000044 0.000001178 0.000000566 31 6 0.000000405 0.000000941 0.000000200 32 1 0.000001001 -0.000001209 0.000000202 33 1 0.000000986 0.000000135 0.000000677 34 1 -0.000000173 -0.000000101 -0.000000181 35 1 -0.000000000 0.000000829 0.000000451 36 1 -0.000000062 0.000000212 0.000000059 37 1 0.000000092 -0.000000488 -0.000000152 38 1 -0.000000065 -0.000001224 -0.000000521 39 1 -0.000000612 -0.000001386 -0.000000980 40 1 -0.000000511 -0.000000630 -0.000000564 41 1 -0.000000281 0.000000057 -0.000000054 42 1 -0.000000029 0.000001096 0.000000379 43 1 0.000000264 0.000001436 0.000000750 44 1 0.000000744 0.000000340 0.000000806 45 1 0.000000503 -0.000000008 0.000000237 46 1 -0.000000760 0.000000578 -0.000000262 47 1 -0.000000695 0.000001102 -0.000000078 48 1 -0.000000648 0.000000991 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000100 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 19 113 DE= 8.64D-11 DEPred=-2.33D-11 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00235 0.00282 0.00302 0.00490 0.00605 Eigenvalues --- 0.00856 0.01038 0.01260 0.01564 0.01657 Eigenvalues --- 0.01853 0.01983 0.02126 0.02134 0.02155 Eigenvalues --- 0.02178 0.02191 0.02220 0.02232 0.02237 Eigenvalues --- 0.02243 0.02245 0.02265 0.02278 0.02289 Eigenvalues --- 0.02300 0.02316 0.02349 0.02376 0.02476 Eigenvalues --- 0.02530 0.02934 0.02955 0.03484 0.04394 Eigenvalues --- 0.04860 0.04998 0.05259 0.05435 0.05577 Eigenvalues --- 0.05616 0.05963 0.06753 0.07198 0.07229 Eigenvalues --- 0.07929 0.08536 0.08681 0.09608 0.12762 Eigenvalues --- 0.15272 0.15592 0.15849 0.15978 0.15979 Eigenvalues --- 0.15998 0.16002 0.16004 0.16011 0.16020 Eigenvalues --- 0.16048 0.16089 0.16299 0.17515 0.17822 Eigenvalues --- 0.19008 0.19654 0.21452 0.22021 0.22091 Eigenvalues --- 0.22782 0.23104 0.23401 0.23529 0.23717 Eigenvalues --- 0.24179 0.24609 0.24981 0.25003 0.25095 Eigenvalues --- 0.25310 0.25784 0.26002 0.26877 0.28283 Eigenvalues --- 0.28594 0.29627 0.29920 0.30555 0.31734 Eigenvalues --- 0.33174 0.33820 0.34462 0.34573 0.34717 Eigenvalues --- 0.34757 0.35018 0.35116 0.35362 0.35512 Eigenvalues --- 0.35538 0.35573 0.35605 0.35629 0.35771 Eigenvalues --- 0.35995 0.36033 0.36140 0.36656 0.37967 Eigenvalues --- 0.39914 0.40792 0.41076 0.42775 0.42795 Eigenvalues --- 0.43625 0.45387 0.46047 0.46119 0.47086 Eigenvalues --- 0.47226 0.47459 0.47659 0.47840 0.48399 Eigenvalues --- 0.48660 0.49930 0.51090 0.51618 0.52569 Eigenvalues --- 0.52884 0.53966 0.55720 0.56609 0.60097 Eigenvalues --- 0.67119 0.71046 1.30622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.31161443D-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= 2.34706102D-03 Quartic linear search produced a step of -0.91319. Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 0.00000 -0.00000 0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 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1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11331 0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A17 1.85725 0.00000 -0.00000 0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00429 D101 -3.12678 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 -0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.892536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926454 6.673801 2 9 0 -1.988849 10.819399 2.821671 3 9 0 2.368149 9.375475 -0.054393 4 8 0 1.084423 8.418275 4.470437 5 7 0 1.125780 11.197764 5.089100 6 7 0 2.143752 10.918696 5.934751 7 7 0 2.701420 12.623965 4.566399 8 7 0 -0.492433 7.381499 6.490009 9 7 0 3.769455 4.254640 11.989875 10 6 0 3.060363 11.797201 5.582675 11 6 0 1.479434 12.213735 4.284220 12 6 0 -0.101774 10.427965 5.116086 13 6 0 -0.055045 9.191347 4.179926 14 6 0 -1.351264 8.339412 4.374022 15 6 0 -1.369223 7.118134 3.444048 16 6 0 -1.478477 7.879647 5.803465 17 6 0 -2.193900 7.228585 8.034231 18 6 0 -0.874597 7.012633 7.765506 19 6 0 2.985444 4.722396 11.278444 20 6 0 0.120963 6.429656 8.682228 21 6 0 -0.114486 6.371202 10.060157 22 6 0 0.818225 5.809889 10.914100 23 6 0 2.013883 5.301696 10.397129 24 6 0 2.264375 5.361676 9.023633 25 6 0 1.322403 5.922165 8.177888 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179241 9.294621 1.966534 28 6 0 1.283832 9.733943 0.658678 29 6 0 0.321192 10.524498 0.058037 30 6 0 -0.790606 10.885537 0.808424 31 6 0 -0.892529 10.445718 2.114776 32 1 0 4.019162 11.848638 6.079427 33 1 0 0.823841 12.619202 3.527251 34 1 0 0.912130 7.972865 5.323128 35 1 0 -2.207678 8.975048 4.140850 36 1 0 -2.744171 7.002774 8.934836 37 1 0 -1.027563 6.781955 10.475304 38 1 0 0.628891 5.770688 11.980349 39 1 0 3.191611 4.967453 8.624420 40 1 0 1.511122 5.963280 7.112429 41 1 0 1.954124 8.677044 2.399299 42 1 0 0.441629 10.846925 -0.968928 43 1 0 -1.578960 11.502562 0.394466 44 1 0 -0.929815 11.080973 4.841726 45 1 0 -0.239743 10.104715 6.147104 46 1 0 -0.487239 6.499173 3.616940 47 1 0 -2.260334 6.514487 3.627487 48 1 0 -1.377469 7.428132 2.397812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647685 4.234244 4.799820 0.000000 5 N 5.482223 3.871086 5.596405 2.847809 0.000000 6 N 5.977734 5.174893 6.188840 3.085207 1.352505 7 N 7.665831 5.319696 5.658222 4.506852 2.188586 8 N 2.551354 5.245486 7.415395 2.764065 4.375505 9 N 9.341984 12.661362 13.162485 9.004844 10.139856 10 C 7.255105 5.837276 6.174177 4.069220 2.084599 11 C 6.630285 4.014001 5.260143 3.820501 1.343540 12 C 4.117938 2.996434 5.825986 2.421318 1.449209 13 C 4.045213 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994436 5.875230 2.438870 3.849320 15 C 3.697735 3.804031 5.594875 2.960442 5.057135 16 C 1.734535 4.218260 7.165790 2.938629 4.278127 17 C 1.718370 6.332991 9.531383 4.986320 5.953860 18 C 2.540022 6.338339 8.789156 4.083022 5.355370 19 C 8.187360 11.551366 12.266434 7.976363 9.148591 20 C 3.984786 7.620189 9.489797 4.756264 6.054344 21 C 4.699642 8.700309 10.839431 6.072303 7.038847 22 C 6.072251 9.922815 11.637161 6.956675 7.940680 23 C 6.758155 10.190902 11.222990 6.760373 7.982951 24 C 6.291548 9.291985 9.926324 5.609517 7.129998 25 C 4.977346 7.977239 8.988292 4.475756 6.116471 26 C 5.273665 2.369966 3.620786 2.360646 3.012763 27 C 6.427590 3.618425 2.346101 2.654525 3.657217 28 C 7.590321 4.070281 1.346371 4.037357 4.668661 29 C 7.836047 3.613990 2.350091 4.948532 5.139285 30 C 6.924164 2.343784 3.605895 4.797233 4.700448 31 C 5.610802 1.356928 4.059894 3.683476 3.672294 32 H 8.043556 6.911476 6.816607 4.792591 3.126666 33 H 6.810109 3.412969 5.072951 4.313385 2.133313 34 H 4.118317 4.772391 5.745001 0.977321 3.240430 35 H 2.847626 2.278103 6.220820 3.355078 4.117231 36 H 2.453609 7.246235 10.609985 6.049185 6.882161 37 H 4.423346 8.706499 11.363615 6.572402 7.290230 38 H 6.768850 10.780697 12.682844 7.975964 8.785747 39 H 7.115210 9.734184 9.768856 5.796895 7.455395 40 H 4.919326 7.364937 7.983791 3.631693 5.625137 41 H 6.569765 4.507229 2.584536 2.261185 3.778256 42 H 8.867647 4.502956 2.590950 5.991512 6.106624 43 H 7.360451 2.554612 4.506179 5.763677 5.426611 44 H 4.183665 2.295778 6.144694 3.359310 2.073717 45 H 3.538496 3.824742 6.766939 2.721894 2.044207 46 H 4.193570 4.642374 5.468551 2.623267 5.181298 47 H 3.433497 4.388087 6.569958 3.939843 5.961138 48 H 4.592875 3.471906 4.882122 3.367056 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446296 6.433073 0.000000 9 N 9.149704 11.238073 7.628201 0.000000 10 C 1.317537 1.358380 5.739690 9.921958 0.000000 11 C 2.200613 1.319532 5.666063 11.312317 2.087780 12 C 2.439962 3.603119 3.364705 10.017252 3.477301 13 C 3.301190 4.419313 2.967043 9.999659 4.296970 14 C 4.615595 5.900734 2.476407 10.045314 5.734074 15 C 5.743593 6.938586 3.180566 10.374814 6.788860 16 C 4.730074 6.442859 1.300684 8.885558 5.999754 17 C 6.069593 8.068466 2.302822 7.749392 7.381711 18 C 5.264924 7.383037 1.381667 6.857042 6.568162 19 C 8.225426 10.371452 6.488109 1.157412 9.082965 20 C 5.638420 7.871993 2.467404 5.383559 6.859871 21 C 6.542042 8.786794 3.729544 4.825831 7.718094 22 C 7.256090 9.501124 4.874459 3.505118 8.324612 23 C 7.174982 9.385400 5.086530 2.591370 8.152648 24 C 6.358948 8.532221 4.254283 3.505622 7.340965 25 C 5.538195 7.736838 2.876147 4.827002 6.653697 26 C 4.022525 4.375433 4.426660 11.337059 4.657470 27 C 4.394844 4.490085 5.188098 11.514251 4.783096 28 C 5.475404 5.062812 6.534029 12.829540 5.626619 29 C 6.165459 5.513491 7.204908 13.912958 6.296385 30 C 5.906842 5.416526 6.681886 13.776349 6.201175 31 C 4.902542 4.865355 5.356508 12.553132 5.429381 32 H 2.098305 2.151006 6.362264 9.626243 1.081065 33 H 3.229542 2.145963 6.159874 12.257999 3.146822 34 H 3.250984 5.040528 1.919407 8.150769 4.394066 35 H 5.092228 6.131471 3.316626 10.936890 6.147818 36 H 6.944548 8.963007 3.345285 7.701482 8.241124 37 H 6.912777 9.107665 4.065513 5.629621 8.111822 38 H 8.083690 10.306766 5.830601 3.487353 9.119273 39 H 6.614350 8.679285 4.894436 3.488308 7.477626 40 H 5.132572 7.229371 2.532387 5.639946 6.226951 41 H 4.190512 4.564314 4.939433 10.715981 4.592715 42 H 7.110778 6.237337 8.277524 14.915201 7.119291 43 H 6.700317 6.081466 7.437698 14.683032 6.966179 44 H 3.266167 3.955060 4.073604 10.944313 4.121105 45 H 2.527589 4.182785 2.756327 9.188853 3.751505 46 H 5.641502 6.970086 3.005504 9.657298 6.672233 47 H 6.642025 7.926303 3.474366 10.554373 7.748525 48 H 6.090400 6.952466 4.187068 11.338851 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897956 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976865 2.526380 1.506942 2.481671 17 C 7.239315 4.809220 4.825226 3.916771 4.664983 18 C 6.686724 4.391034 4.274910 3.672835 4.350953 19 C 10.358928 8.947574 8.922167 8.919691 9.277955 20 C 7.392123 5.362225 5.284756 4.937131 5.489370 21 C 8.368824 6.395415 6.521800 6.142931 6.775336 22 C 9.241306 7.469269 7.585905 7.340148 7.892915 23 C 9.242812 7.657940 7.619939 7.538551 7.942933 24 C 8.368326 6.821647 6.596029 6.599897 6.886214 25 C 7.400619 5.630732 5.344962 5.240322 5.575341 26 C 3.313269 2.515618 1.525463 2.537334 2.997963 27 C 3.739387 3.584013 2.536381 3.621033 3.662623 28 C 4.396838 4.719116 3.806072 4.763636 4.651821 29 C 4.696347 5.076621 4.348426 5.118539 5.091747 30 C 4.358709 4.386321 3.844262 4.417078 4.634073 31 C 3.668593 3.103783 2.557277 3.122684 3.614833 32 H 3.131499 4.464129 5.221921 6.638113 7.639213 33 H 1.080374 2.860538 3.598418 4.874906 5.922685 34 H 4.402970 2.664279 1.930553 2.481554 3.076698 35 H 4.909628 2.738044 2.163825 1.091717 2.153292 36 H 8.162180 5.770359 5.884762 4.952556 5.661497 37 H 8.609227 6.547648 6.810489 6.305244 7.047575 38 H 10.073067 8.327196 8.544898 8.268951 8.869977 39 H 8.618439 7.278185 6.937982 7.076277 7.229308 40 H 6.860609 5.149780 4.633883 4.619322 4.804903 41 H 4.035647 3.830584 2.733478 3.865116 3.816587 42 H 5.526371 6.123578 5.431235 6.168404 6.054537 43 H 4.998972 5.062661 4.689748 5.088637 5.344824 44 H 2.720008 1.089653 2.184922 2.812920 4.225005 45 H 3.297556 1.089277 2.176728 2.737808 4.183527 46 H 6.080237 4.222728 2.784160 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884082 4.244456 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771720 2.451984 2.418995 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542436 4.933607 3.763201 2.452100 2.418956 25 C 4.161076 3.753899 2.487164 3.717338 1.398343 26 C 3.869690 6.254437 5.761815 10.288140 6.767205 27 C 4.877259 7.243171 6.561539 10.529923 7.377569 28 C 6.126794 8.530546 7.910206 11.865518 8.754880 29 C 6.576016 8.989349 8.553841 12.909692 9.549057 30 C 5.870177 8.219173 7.962879 12.722585 9.092999 31 C 4.531499 6.861738 6.611894 11.479020 7.764493 32 H 6.786242 7.985504 7.083691 8.881536 7.164907 33 H 5.739791 7.647115 7.230568 11.274443 8.085685 34 H 2.440167 4.189446 3.174847 7.094362 3.780343 35 H 2.120360 4.267169 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820200 2.742018 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644114 2.673000 3.401445 39 H 6.184528 5.870670 4.631904 2.673275 3.401507 40 H 3.784647 4.022177 2.686876 4.590108 2.148096 41 H 4.899689 7.145390 6.290319 9.774563 6.920003 42 H 7.639166 10.054614 9.629361 13.927633 10.618847 43 H 6.510981 8.775593 8.659551 13.611224 9.864639 44 H 3.387397 5.160512 5.010283 9.858605 6.122772 45 H 2.569722 3.956273 3.547286 8.105667 4.479176 46 H 2.769324 4.791366 4.198129 8.597389 5.102145 47 H 2.685115 4.464722 4.392223 9.448117 5.588218 48 H 3.436938 5.698736 5.407186 10.257760 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031686 9.070650 9.025602 7.925000 6.718398 27 C 8.702117 9.608986 9.365629 8.151578 7.069291 28 C 10.082219 10.990389 10.724515 9.489502 8.430282 29 C 10.838916 11.846040 11.706395 10.526756 9.387005 30 C 10.316536 11.422575 11.444986 10.360290 9.132845 31 C 8.963041 10.091862 10.173768 9.140341 7.882244 32 H 7.933194 8.371770 8.094822 7.336778 6.840989 33 H 9.088279 10.046507 10.107290 9.217214 8.168677 34 H 5.104774 5.995519 5.839049 4.726586 3.538835 35 H 6.797033 8.065434 8.393814 7.543028 6.170838 36 H 2.929245 4.246307 5.260328 5.271301 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263463 9.056085 8.681120 7.414157 6.432769 42 H 11.915623 12.912006 12.743971 11.543900 10.425606 43 H 11.040884 12.199004 12.304980 11.266953 10.007017 44 H 7.076632 8.228833 8.539783 7.771843 6.543375 45 H 5.409879 6.503005 6.797833 6.086168 4.904906 46 H 6.455259 7.444991 7.325335 6.172326 4.940646 47 H 6.782657 7.941581 8.097398 7.135850 5.821769 48 H 7.837331 8.942423 8.944947 7.838033 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625816 5.612847 6.429501 7.189261 7.200340 33 H 3.166063 3.689849 4.094511 4.083612 3.606113 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762725 4.037449 4.989196 5.046319 4.094279 36 H 7.308992 8.318831 9.600983 10.029783 9.215793 37 H 8.331438 9.142355 10.508232 11.151019 10.504480 38 H 10.045935 10.630027 12.013183 12.838805 12.368854 39 H 8.148935 8.191548 9.476925 10.606742 10.581662 40 H 5.904829 6.139073 7.477999 8.484403 8.322683 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740087 3.988219 4.920631 4.975777 4.040433 45 H 3.461014 4.488533 5.708027 6.129241 5.423526 46 H 3.319637 3.649044 4.727763 5.433469 5.217277 47 H 4.007838 4.724254 5.633811 5.956965 5.404932 48 H 2.671949 3.194768 3.927324 4.236446 3.850222 31 32 33 34 35 31 C 0.000000 32 H 6.466169 0.000000 33 H 3.108865 4.161424 0.000000 34 H 4.434559 5.024664 4.982109 0.000000 35 H 2.827979 7.126649 4.779798 3.483583 0.000000 36 H 7.861022 8.796501 8.574202 5.230110 5.211525 37 H 9.129065 8.394310 9.261565 5.632549 6.806441 38 H 11.022710 9.124488 10.880947 7.017720 8.931505 39 H 9.437534 7.383260 9.494036 5.012691 8.081802 40 H 7.130661 6.480339 7.591255 2.756597 5.632983 41 H 3.363420 5.278895 4.253284 3.182828 4.521327 42 H 3.383811 7.967527 4.847956 6.933365 6.052485 43 H 2.132504 7.986083 4.103009 6.554082 4.562785 44 H 2.800213 5.158835 2.677555 3.644837 2.561070 45 H 4.099034 4.602621 3.783845 2.559400 3.028856 46 H 4.242166 7.415407 6.259531 2.653503 3.060121 47 H 4.428743 8.596350 6.840301 3.881570 2.514094 48 H 3.069381 7.887888 5.750530 3.754526 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744390 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814970 10.099489 7.351502 5.456589 42 H 11.091049 12.233273 13.909961 11.582872 9.502744 43 H 9.723360 11.145020 13.113415 11.541150 9.239225 44 H 6.056166 7.087194 9.032642 8.286739 6.107785 45 H 4.864735 5.513140 7.318815 6.656030 4.598789 46 H 5.798911 6.885425 8.468946 6.399606 4.061906 47 H 5.351680 6.963036 8.869676 7.555551 5.164546 48 H 6.691897 8.110848 9.929633 8.105682 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478998 5.974892 4.514116 0.000000 45 H 4.571361 7.187006 6.069622 1.770110 0.000000 46 H 3.490849 6.387169 6.050627 4.763282 4.411679 47 H 4.893542 6.870054 5.983108 4.908915 4.829181 48 H 3.557990 5.131491 4.544774 4.417731 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724517 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490793532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000028 0.000006 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000048 0.000016 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000001 0.000000645 0.000000193 2 9 0.000000401 0.000001109 0.000000680 3 9 -0.000000393 0.000000402 -0.000000059 4 8 -0.000000134 -0.000000158 -0.000000046 5 7 0.000000844 -0.000000087 0.000000297 6 7 0.000000655 -0.000000604 0.000000228 7 7 0.000001075 -0.000000576 0.000000377 8 7 -0.000000136 0.000000191 0.000000027 9 7 -0.000000424 -0.000002140 -0.000001113 10 6 0.000000924 -0.000000776 0.000000298 11 6 0.000000979 -0.000000034 0.000000607 12 6 0.000000379 0.000000098 0.000000460 13 6 0.000000101 0.000000388 0.000000134 14 6 -0.000000264 0.000000580 0.000000176 15 6 -0.000000637 0.000000896 -0.000000057 16 6 -0.000000273 0.000000424 -0.000000018 17 6 -0.000000152 0.000000287 0.000000096 18 6 -0.000000153 -0.000000095 -0.000000290 19 6 -0.000000554 -0.000001719 -0.000001059 20 6 -0.000000195 -0.000000512 -0.000000265 21 6 -0.000000131 -0.000000704 -0.000000292 22 6 -0.000000035 -0.000001133 -0.000000519 23 6 -0.000000344 -0.000001351 -0.000000779 24 6 -0.000000462 -0.000001226 -0.000000664 25 6 -0.000000370 -0.000000762 -0.000000596 26 6 -0.000000076 0.000000517 0.000000272 27 6 -0.000000131 0.000000380 -0.000000001 28 6 -0.000000146 0.000000571 0.000000078 29 6 -0.000000098 0.000000959 0.000000374 30 6 0.000000175 0.000001129 0.000000573 31 6 0.000000104 0.000000964 0.000000464 32 1 0.000000998 -0.000001124 0.000000173 33 1 0.000000941 0.000000173 0.000000661 34 1 -0.000000174 -0.000000042 -0.000000208 35 1 0.000000014 0.000001024 0.000000381 36 1 -0.000000011 0.000000266 0.000000074 37 1 0.000000090 -0.000000496 -0.000000169 38 1 -0.000000034 -0.000001228 -0.000000522 39 1 -0.000000671 -0.000001370 -0.000000948 40 1 -0.000000570 -0.000000637 -0.000000580 41 1 -0.000000281 0.000000071 -0.000000159 42 1 -0.000000073 0.000001107 0.000000407 43 1 0.000000294 0.000001428 0.000000745 44 1 0.000000649 0.000000461 0.000000564 45 1 0.000000531 0.000000072 0.000000356 46 1 -0.000000795 0.000000529 -0.000000271 47 1 -0.000000786 0.000001063 -0.000000074 48 1 -0.000000654 0.000001040 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000624 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 0.000000038 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 19 114 DE= -1.32D-10 DEPred=-2.89D-11 R= 4.56D+00 Trust test= 4.56D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00236 0.00288 0.00307 0.00491 0.00618 Eigenvalues --- 0.00857 0.01033 0.01290 0.01576 0.01654 Eigenvalues --- 0.01853 0.01980 0.02125 0.02130 0.02143 Eigenvalues --- 0.02178 0.02191 0.02220 0.02232 0.02238 Eigenvalues --- 0.02243 0.02244 0.02264 0.02278 0.02288 Eigenvalues --- 0.02300 0.02309 0.02349 0.02378 0.02477 Eigenvalues --- 0.02529 0.02908 0.02966 0.03478 0.04405 Eigenvalues --- 0.04872 0.04985 0.05263 0.05431 0.05576 Eigenvalues --- 0.05615 0.05956 0.06752 0.07217 0.07455 Eigenvalues --- 0.07926 0.08528 0.08630 0.09605 0.12770 Eigenvalues --- 0.15319 0.15554 0.15848 0.15977 0.15979 Eigenvalues --- 0.15998 0.16001 0.16004 0.16011 0.16020 Eigenvalues --- 0.16047 0.16092 0.16297 0.17505 0.17772 Eigenvalues --- 0.18967 0.19648 0.21533 0.22017 0.22096 Eigenvalues --- 0.22878 0.23106 0.23364 0.23526 0.23712 Eigenvalues --- 0.24175 0.24610 0.24983 0.25002 0.25098 Eigenvalues --- 0.25317 0.25789 0.26040 0.26722 0.28326 Eigenvalues --- 0.28539 0.29632 0.29944 0.30561 0.31721 Eigenvalues --- 0.33173 0.33786 0.34460 0.34569 0.34718 Eigenvalues --- 0.34758 0.34973 0.35112 0.35344 0.35511 Eigenvalues --- 0.35536 0.35573 0.35604 0.35625 0.35766 Eigenvalues --- 0.35989 0.36028 0.36133 0.36656 0.37954 Eigenvalues --- 0.39775 0.40780 0.41072 0.42785 0.42813 Eigenvalues --- 0.43623 0.45454 0.46010 0.46118 0.47083 Eigenvalues --- 0.47200 0.47457 0.47622 0.47873 0.48377 Eigenvalues --- 0.48675 0.49858 0.51112 0.51540 0.52539 Eigenvalues --- 0.52884 0.53976 0.55624 0.56405 0.60131 Eigenvalues --- 0.67106 0.70793 1.30683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.04409582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35791010D-03 Skip linear search -- no minimum in search direction. 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 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 -0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 0.00000 0.00000 -0.00001 -0.00001 1.27169 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 -0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.575978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978135 7.926416 6.673787 2 9 0 -1.988849 10.819406 2.821674 3 9 0 2.368145 9.375477 -0.054394 4 8 0 1.084415 8.418270 4.470433 5 7 0 1.125785 11.197752 5.089109 6 7 0 2.143744 10.918681 5.934775 7 7 0 2.701447 12.623931 4.566413 8 7 0 -0.492435 7.381504 6.490007 9 7 0 3.769472 4.254683 11.989881 10 6 0 3.060369 11.797173 5.582702 11 6 0 1.479459 12.213711 4.284223 12 6 0 -0.101775 10.427962 5.116087 13 6 0 -0.055051 9.191346 4.179924 14 6 0 -1.351272 8.339414 4.374020 15 6 0 -1.369240 7.118144 3.444036 16 6 0 -1.478483 7.879639 5.803460 17 6 0 -2.193908 7.228552 8.034218 18 6 0 -0.874599 7.012623 7.765500 19 6 0 2.985457 4.722430 11.278448 20 6 0 0.120965 6.429658 8.682224 21 6 0 -0.114482 6.371212 10.060154 22 6 0 0.818233 5.809910 10.914099 23 6 0 2.013893 5.301720 10.397130 24 6 0 2.264382 5.361691 9.023634 25 6 0 1.322407 5.922170 8.177886 26 6 0 0.070071 9.649268 2.730204 27 6 0 1.179235 9.294620 1.966533 28 6 0 1.283828 9.733946 0.658678 29 6 0 0.321190 10.524505 0.058039 30 6 0 -0.790606 10.885546 0.808428 31 6 0 -0.892531 10.445724 2.114778 32 1 0 4.019161 11.848606 6.079465 33 1 0 0.823880 12.619177 3.527243 34 1 0 0.912123 7.972865 5.323126 35 1 0 -2.207683 8.975056 4.140855 36 1 0 -2.744179 7.002727 8.934819 37 1 0 -1.027561 6.781964 10.475299 38 1 0 0.628901 5.770716 11.980349 39 1 0 3.191620 4.967470 8.624423 40 1 0 1.511125 5.963280 7.112427 41 1 0 1.954117 8.677040 2.399295 42 1 0 0.441628 10.846935 -0.968925 43 1 0 -1.578959 11.502575 0.394471 44 1 0 -0.929810 11.080976 4.841724 45 1 0 -0.239751 10.104711 6.147103 46 1 0 -0.487260 6.499176 3.616921 47 1 0 -2.260355 6.514501 3.627472 48 1 0 -1.377488 7.428150 2.397803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918013 0.000000 3 F 8.714981 5.416650 0.000000 4 O 4.647688 4.234243 4.799819 0.000000 5 N 5.482244 3.871092 5.596406 2.847805 0.000000 6 N 5.977745 5.174899 6.188860 3.085212 1.352505 7 N 7.665854 5.319709 5.658215 4.506838 2.188586 8 N 2.551354 5.245483 7.415391 2.764059 4.375489 9 N 9.341984 12.661353 13.162478 9.004837 10.139819 10 C 7.255119 5.837286 6.174191 4.069216 2.084599 11 C 6.630313 4.014013 5.260127 3.820485 1.343540 12 C 4.117962 2.996433 5.825985 2.421318 1.449209 13 C 4.045222 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994435 5.875231 2.438870 3.849319 15 C 3.697720 3.804023 5.594874 2.960447 5.057135 16 C 1.734535 4.218264 7.165789 2.938628 4.278128 17 C 1.718370 6.333000 9.531382 4.986320 5.953870 18 C 2.540022 6.338340 8.789153 4.083019 5.355362 19 C 8.187359 11.551358 12.266427 7.976356 9.148557 20 C 3.984786 7.620187 9.489793 4.756259 6.054325 21 C 4.699643 8.700303 10.839425 6.072296 7.038824 22 C 6.072252 9.922807 11.637153 6.956668 7.940651 23 C 6.758155 10.190895 11.222984 6.760367 7.982921 24 C 6.291548 9.291982 9.926320 5.609513 7.129972 25 C 4.977346 7.977239 8.988288 4.475752 6.116450 26 C 5.273672 2.369966 3.620786 2.360646 3.012767 27 C 6.427593 3.618425 2.346101 2.654524 3.657219 28 C 7.590325 4.070281 1.346371 4.037356 4.668664 29 C 7.836054 3.613990 2.350091 4.948531 5.139289 30 C 6.924173 2.343784 3.605895 4.797233 4.700453 31 C 5.610813 1.356928 4.059894 3.683476 3.672300 32 H 8.043565 6.911487 6.816631 4.792591 3.126666 33 H 6.810144 3.412982 5.072915 4.313364 2.133313 34 H 4.118319 4.772390 5.745002 0.977321 3.240419 35 H 2.847628 2.278103 6.220824 3.355078 4.117229 36 H 2.453610 7.246248 10.609984 6.049185 6.882176 37 H 4.423347 8.706491 11.363607 6.572394 7.290208 38 H 6.768851 10.780687 12.682835 7.975956 8.785716 39 H 7.115209 9.734182 9.768854 5.796892 7.455369 40 H 4.919325 7.364940 7.983790 3.631693 5.625122 41 H 6.569766 4.507229 2.584536 2.261184 3.778256 42 H 8.867652 4.502956 2.590950 5.991511 6.106629 43 H 7.360463 2.554612 4.506179 5.763676 5.426618 44 H 4.183699 2.295776 6.144689 3.359310 2.073718 45 H 3.538518 3.824737 6.766940 2.721897 2.044206 46 H 4.193554 4.642367 5.468546 2.623274 5.181300 47 H 3.433474 4.388078 6.569957 3.939848 5.961138 48 H 4.592862 3.471893 4.882122 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446273 6.433050 0.000000 9 N 9.149654 11.238010 7.628202 0.000000 10 C 1.317537 1.358380 5.739665 9.921892 0.000000 11 C 2.200613 1.319532 5.666046 11.312270 2.087780 12 C 2.439961 3.603120 3.364696 10.017234 3.477301 13 C 3.301195 4.419309 2.967038 9.999652 4.296971 14 C 4.615595 5.900731 2.476408 10.045317 5.734072 15 C 5.743599 6.938582 3.180580 10.374837 6.788862 16 C 4.730069 6.442857 1.300684 8.885558 5.999749 17 C 6.069591 8.068474 2.302822 7.749391 7.381710 18 C 5.264906 7.383023 1.381667 6.857042 6.568142 19 C 8.225379 10.371393 6.488110 1.157412 9.082903 20 C 5.638390 7.871963 2.467405 5.383559 6.859836 21 C 6.542004 8.786759 3.729542 4.825831 7.718051 22 C 7.256045 9.501079 4.874459 3.505118 8.324560 23 C 7.174938 9.385349 5.086531 2.591370 8.152592 24 C 6.358911 8.532173 4.254286 3.505622 7.340915 25 C 5.538164 7.736801 2.876150 4.827002 6.653657 26 C 4.022537 4.375434 4.426656 11.337051 4.657480 27 C 4.394861 4.490080 5.188094 11.514244 4.783107 28 C 5.475423 5.062810 6.534026 12.829533 5.626634 29 C 6.165477 5.513496 7.204905 13.912950 6.296402 30 C 5.906856 5.416537 6.681883 13.776341 6.201191 31 C 4.902553 4.865364 5.356505 12.553123 5.429394 32 H 2.098305 2.151006 6.362236 9.626164 1.081065 33 H 3.229542 2.145963 6.159860 12.257957 3.146822 34 H 3.250975 5.040507 1.919401 8.150763 4.394050 35 H 5.092224 6.131472 3.316625 10.936888 6.147816 36 H 6.944548 8.963021 3.345285 7.701480 8.241127 37 H 6.912739 9.107635 4.065509 5.629621 8.111782 38 H 8.083642 10.306719 5.830599 3.487353 9.119217 39 H 6.614315 8.679234 4.894440 3.488307 7.477576 40 H 5.132551 7.229338 2.532393 5.639946 6.226920 41 H 4.190528 4.564301 4.939428 10.715974 4.592722 42 H 7.110796 6.237344 8.277521 14.915193 7.119309 43 H 6.700329 6.081481 7.437696 14.683023 6.966196 44 H 3.266165 3.955064 4.073602 10.944299 4.121106 45 H 2.527584 4.182786 2.756318 9.188838 3.751502 46 H 5.641512 6.970080 3.005521 9.657328 6.672236 47 H 6.642028 7.926299 3.474383 10.554405 7.748525 48 H 6.090407 6.952461 4.187079 11.338874 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391208 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897950 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976870 2.526381 1.506942 2.481671 17 C 7.239329 4.809234 4.825230 3.916771 4.664980 18 C 6.686717 4.391034 4.274908 3.672836 4.350960 19 C 10.358885 8.947558 8.922160 8.919693 9.277976 20 C 7.392103 5.362218 5.284752 4.937133 5.489385 21 C 8.368800 6.395403 6.521793 6.142930 6.775348 22 C 9.241274 7.469255 7.585898 7.340149 7.892931 23 C 9.242774 7.657926 7.619933 7.538553 7.942953 24 C 8.368291 6.821637 6.596025 6.599902 6.886236 25 C 7.400592 5.630726 5.344960 5.240327 5.575361 26 C 3.313264 2.515617 1.525462 2.537334 2.997960 27 C 3.739374 3.584012 2.536381 3.621033 3.662621 28 C 4.396827 4.719115 3.806072 4.763637 4.651818 29 C 4.696343 5.076620 4.348426 5.118539 5.091741 30 C 4.358713 4.386320 3.844261 4.417078 4.634066 31 C 3.668597 3.103782 2.557277 3.122684 3.614826 32 H 3.131498 4.464128 5.221924 6.638112 7.639217 33 H 1.080373 2.860539 3.598408 4.874904 5.922674 34 H 4.402950 2.664275 1.930553 2.481556 3.076711 35 H 4.909630 2.738040 2.163824 1.091717 2.153292 36 H 8.162200 5.770377 5.884768 4.952556 5.661491 37 H 8.609207 6.547636 6.810481 6.305240 7.047583 38 H 10.073033 8.327180 8.544889 8.268950 8.869993 39 H 8.618401 7.278176 6.937980 7.076284 7.229333 40 H 6.860585 5.149778 4.633885 4.619330 4.804925 41 H 4.035628 3.830584 2.733478 3.865117 3.816588 42 H 5.526367 6.123577 5.431235 6.168404 6.054532 43 H 4.998980 5.062659 4.689747 5.088638 5.344816 44 H 2.720013 1.089653 2.184922 2.812924 4.225005 45 H 3.297558 1.089277 2.176728 2.737805 4.183528 46 H 6.080229 4.222731 2.784161 2.169376 1.091283 47 H 6.848250 4.710692 3.511989 2.171191 1.091842 48 H 5.884074 4.244453 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542439 4.933606 3.763201 2.452099 2.418957 25 C 4.161078 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254440 5.761813 10.288133 6.767202 27 C 4.877258 7.243171 6.561537 10.529916 7.377564 28 C 6.126793 8.530547 7.910203 11.865511 8.754876 29 C 6.576017 8.989352 8.553840 12.909685 9.549054 30 C 5.870179 8.219179 7.962879 12.722578 9.092996 31 C 4.531501 6.861744 6.611895 11.479012 7.764490 32 H 6.786234 7.985498 7.083666 8.881461 7.164864 33 H 5.739796 7.647136 7.230567 11.274405 8.085670 34 H 2.440166 4.189444 3.174843 7.094356 3.780338 35 H 2.120360 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820198 2.742022 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184531 5.870668 4.631904 2.673274 3.401507 40 H 3.784651 4.022173 2.686876 4.590108 2.148096 41 H 4.899687 7.145388 6.290315 9.774557 6.919998 42 H 7.639167 10.054617 9.629360 13.927626 10.618844 43 H 6.510984 8.775600 8.659552 13.611216 9.864638 44 H 3.387409 5.160536 5.010290 9.858592 6.122771 45 H 2.569726 3.956288 3.547287 8.105653 4.479170 46 H 2.769324 4.791362 4.198138 8.597418 5.102163 47 H 2.685116 4.464716 4.392233 9.448147 5.588238 48 H 3.436938 5.698733 5.407192 10.257781 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070642 9.025596 7.924997 6.718396 27 C 8.702111 9.608979 9.365623 8.151574 7.069288 28 C 10.082212 10.990382 10.724508 9.489499 8.430279 29 C 10.838909 11.846033 11.706389 10.526753 9.387003 30 C 10.316530 11.422567 11.444980 10.360287 9.132844 31 C 8.963035 10.091854 10.173762 9.140338 7.882243 32 H 7.933142 8.371707 8.094755 7.336719 6.840942 33 H 9.088263 10.046482 10.107258 9.217183 8.168654 34 H 5.104766 5.995512 5.839043 4.726583 3.538832 35 H 6.797028 8.065429 8.393812 7.543030 6.170840 36 H 2.929248 4.246309 5.260326 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263456 9.056078 8.681113 7.414153 6.432766 42 H 11.915617 12.911999 12.743965 11.543897 10.425604 43 H 11.040879 12.198997 12.304974 11.266950 10.007017 44 H 7.076627 8.228823 8.539774 7.771837 6.543374 45 H 5.409868 6.502991 6.797821 6.086161 4.904902 46 H 6.455276 7.445012 7.325361 6.172354 4.940671 47 H 6.782676 7.941604 8.097425 7.135879 5.821795 48 H 7.837342 8.942438 8.944966 7.838055 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612864 6.429524 7.189284 7.200360 33 H 3.166047 3.689820 4.094481 4.083591 3.606105 34 H 3.200410 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308996 8.318832 9.600985 10.029787 9.215800 37 H 8.331430 9.142347 10.508224 11.151011 10.504472 38 H 10.045926 10.630018 12.013174 12.838796 12.368845 39 H 8.148933 8.191546 9.476922 10.606740 10.581660 40 H 5.904831 6.139073 7.477999 8.484404 8.322685 41 H 2.145777 1.081264 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319633 3.649041 4.727757 5.433462 5.217269 47 H 4.007835 4.724253 5.633808 5.956959 5.404925 48 H 2.671943 3.194767 3.927321 4.236439 3.850212 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434558 5.024650 4.982088 0.000000 35 H 2.827981 7.126647 4.779803 3.483583 0.000000 36 H 7.861030 8.796497 8.574231 5.230109 5.211526 37 H 9.129057 8.394261 9.261554 5.632540 6.806432 38 H 11.022701 9.124420 10.880921 7.017712 8.931499 39 H 9.437532 7.383202 9.494001 5.012690 8.081806 40 H 7.130663 6.480303 7.591233 2.756598 5.632989 41 H 3.363420 5.278910 4.253251 3.182829 4.521330 42 H 3.383811 7.967552 4.847935 6.933365 6.052490 43 H 2.132504 7.986103 4.103009 6.554082 4.562789 44 H 2.800208 5.158835 2.677564 3.644835 2.561070 45 H 4.099031 4.602617 3.783850 2.559399 3.028846 46 H 4.242159 7.415414 6.259516 2.653520 3.060121 47 H 4.428736 8.596352 6.840294 3.881583 2.514094 48 H 3.069371 7.887895 5.750514 3.754538 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814962 10.099480 7.351499 5.456588 42 H 11.091053 12.233265 13.909952 11.582870 9.502745 43 H 9.723369 11.145012 13.113406 11.541149 9.239228 44 H 6.056193 7.087188 9.032631 8.286733 6.107788 45 H 4.864753 5.513127 7.318799 6.656024 4.598790 46 H 5.798904 6.885438 8.468967 6.399637 4.061932 47 H 5.351671 6.963049 8.869699 7.555583 5.164572 48 H 6.691892 8.110854 9.929646 8.105707 5.719931 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974885 4.514110 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490849 6.387161 6.050619 4.763285 4.411685 47 H 4.893544 6.870048 5.983100 4.908916 4.829181 48 H 3.557994 5.131484 4.544762 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724520 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495007326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000036 -0.000007 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2367 79. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000094 0.000000761 0.000000306 2 9 0.000000306 0.000001111 0.000000665 3 9 -0.000000412 0.000000419 -0.000000066 4 8 -0.000000190 0.000000002 -0.000000113 5 7 0.000000626 -0.000000218 0.000000305 6 7 0.000000985 -0.000000757 0.000000216 7 7 0.000000813 -0.000000499 0.000000511 8 7 -0.000000147 -0.000000190 -0.000000242 9 7 -0.000000502 -0.000002153 -0.000001165 10 6 0.000000947 -0.000000758 0.000000307 11 6 0.000001023 0.000000090 0.000000437 12 6 0.000000415 0.000000179 0.000000402 13 6 0.000000190 0.000000242 0.000000235 14 6 -0.000000184 0.000000600 0.000000157 15 6 -0.000000674 0.000000821 -0.000000078 16 6 -0.000000363 0.000000684 0.000000067 17 6 -0.000000051 0.000000343 0.000000044 18 6 -0.000000216 -0.000000070 0.000000067 19 6 -0.000000333 -0.000001799 -0.000000908 20 6 -0.000000243 -0.000000495 -0.000000377 21 6 -0.000000077 -0.000000675 -0.000000309 22 6 -0.000000310 -0.000001054 -0.000000519 23 6 -0.000000357 -0.000001362 -0.000000758 24 6 -0.000000494 -0.000001155 -0.000000908 25 6 -0.000000391 -0.000000766 -0.000000576 26 6 0.000000087 0.000000612 0.000000191 27 6 -0.000000206 0.000000402 0.000000053 28 6 -0.000000148 0.000000556 0.000000107 29 6 -0.000000037 0.000000960 0.000000345 30 6 0.000000105 0.000001152 0.000000498 31 6 0.000000222 0.000000928 0.000000497 32 1 0.000001013 -0.000001182 0.000000166 33 1 0.000000956 0.000000172 0.000000713 34 1 -0.000000138 -0.000000157 -0.000000131 35 1 -0.000000008 0.000000936 0.000000392 36 1 -0.000000036 0.000000277 0.000000081 37 1 0.000000081 -0.000000507 -0.000000141 38 1 -0.000000057 -0.000001246 -0.000000515 39 1 -0.000000627 -0.000001381 -0.000000964 40 1 -0.000000511 -0.000000619 -0.000000587 41 1 -0.000000327 0.000000112 -0.000000149 42 1 -0.000000067 0.000001102 0.000000384 43 1 0.000000243 0.000001434 0.000000734 44 1 0.000000668 0.000000436 0.000000587 45 1 0.000000497 0.000000079 0.000000354 46 1 -0.000000766 0.000000565 -0.000000260 47 1 -0.000000747 0.000001070 -0.000000064 48 1 -0.000000653 0.000000998 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002153 RMS 0.000000627 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 0.000000063 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 19 115 DE= 2.27D-11 DEPred=-9.58D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00254 0.00297 0.00374 0.00508 0.00629 Eigenvalues --- 0.00856 0.01034 0.01266 0.01566 0.01659 Eigenvalues --- 0.01852 0.01985 0.02125 0.02135 0.02148 Eigenvalues --- 0.02178 0.02191 0.02220 0.02232 0.02237 Eigenvalues --- 0.02242 0.02244 0.02264 0.02276 0.02288 Eigenvalues --- 0.02300 0.02313 0.02353 0.02377 0.02473 Eigenvalues --- 0.02534 0.02930 0.02983 0.03478 0.04365 Eigenvalues --- 0.04871 0.04982 0.05236 0.05460 0.05577 Eigenvalues --- 0.05619 0.05962 0.06759 0.07194 0.07384 Eigenvalues --- 0.07826 0.08504 0.08575 0.09603 0.12820 Eigenvalues --- 0.15309 0.15450 0.15847 0.15977 0.15979 Eigenvalues --- 0.15998 0.16002 0.16004 0.16011 0.16020 Eigenvalues --- 0.16050 0.16087 0.16303 0.17501 0.17826 Eigenvalues --- 0.19120 0.19678 0.21401 0.21927 0.22035 Eigenvalues --- 0.22705 0.23082 0.23356 0.23498 0.23712 Eigenvalues --- 0.24178 0.24604 0.24982 0.25003 0.25097 Eigenvalues --- 0.25291 0.25785 0.26030 0.26565 0.28261 Eigenvalues --- 0.28387 0.29634 0.29941 0.30589 0.31706 Eigenvalues --- 0.33181 0.33655 0.34468 0.34564 0.34714 Eigenvalues --- 0.34746 0.34924 0.35114 0.35335 0.35512 Eigenvalues --- 0.35537 0.35571 0.35605 0.35625 0.35763 Eigenvalues --- 0.35967 0.36010 0.36124 0.36655 0.37949 Eigenvalues --- 0.39696 0.40758 0.41061 0.42793 0.42833 Eigenvalues --- 0.43640 0.45401 0.45964 0.46118 0.47087 Eigenvalues --- 0.47215 0.47464 0.47588 0.47896 0.48379 Eigenvalues --- 0.48648 0.49957 0.51106 0.51521 0.52471 Eigenvalues --- 0.52889 0.53960 0.55700 0.56445 0.60121 Eigenvalues --- 0.66989 0.70565 1.30649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.32468374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54491769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 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 0.000167 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.378009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978112 7.926481 6.673810 2 9 0 -1.988847 10.819387 2.821668 3 9 0 2.368163 9.375482 -0.054388 4 8 0 1.084429 8.418276 4.470442 5 7 0 1.125769 11.197777 5.089094 6 7 0 2.143752 10.918714 5.934734 7 7 0 2.701388 12.624002 4.566393 8 7 0 -0.492431 7.381492 6.490009 9 7 0 3.769441 4.254598 11.989869 10 6 0 3.060349 11.797233 5.582659 11 6 0 1.479404 12.213759 4.284220 12 6 0 -0.101776 10.427964 5.116085 13 6 0 -0.055040 9.191346 4.179927 14 6 0 -1.351258 8.339407 4.374022 15 6 0 -1.369211 7.118128 3.444051 16 6 0 -1.478472 7.879648 5.803467 17 6 0 -2.193891 7.228612 8.034241 18 6 0 -0.874592 7.012640 7.765511 19 6 0 2.985433 4.722363 11.278440 20 6 0 0.120965 6.429655 8.682231 21 6 0 -0.114475 6.371218 10.060162 22 6 0 0.818232 5.809895 10.914102 23 6 0 2.013877 5.301675 10.397127 24 6 0 2.264359 5.361637 9.023629 25 6 0 1.322391 5.922136 8.177886 26 6 0 0.070081 9.649264 2.730206 27 6 0 1.179251 9.294623 1.966537 28 6 0 1.283841 9.733945 0.658682 29 6 0 0.321198 10.524493 0.058038 30 6 0 -0.790602 10.885527 0.808423 31 6 0 -0.892525 10.445710 2.114776 32 1 0 4.019151 11.848679 6.079404 33 1 0 0.823800 12.619225 3.527260 34 1 0 0.912134 7.972863 5.323130 35 1 0 -2.207672 8.975040 4.140846 36 1 0 -2.744159 7.002816 8.934851 37 1 0 -1.027541 6.781992 10.475313 38 1 0 0.628906 5.770708 11.980353 39 1 0 3.191584 4.967392 8.624413 40 1 0 1.511102 5.963239 7.112425 41 1 0 1.954137 8.677051 2.399303 42 1 0 0.441634 10.846920 -0.968928 43 1 0 -1.578959 11.502548 0.394463 44 1 0 -0.929824 11.080963 4.841726 45 1 0 -0.239739 10.104715 6.147104 46 1 0 -0.487231 6.499164 3.616950 47 1 0 -2.260325 6.514483 3.627484 48 1 0 -1.377449 7.428125 2.397814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917981 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647680 4.234243 4.799823 0.000000 5 N 5.482203 3.871077 5.596400 2.847817 0.000000 6 N 5.977723 5.174883 6.188821 3.085207 1.352506 7 N 7.665809 5.319681 5.658226 4.506871 2.188586 8 N 2.551354 5.245484 7.415398 2.764066 4.375519 9 N 9.341984 12.661367 13.162490 9.004847 10.139893 10 C 7.255091 5.837263 6.174163 4.069230 2.084599 11 C 6.630260 4.013988 5.260154 3.820520 1.343540 12 C 4.117916 2.996431 5.825985 2.421318 1.449210 13 C 4.045205 2.869668 4.882134 1.407276 2.499332 14 C 2.847136 2.994432 5.875232 2.438870 3.849321 15 C 3.697748 3.804027 5.594880 2.960442 5.057137 16 C 1.734534 4.218254 7.165792 2.938629 4.278129 17 C 1.718370 6.332978 9.531385 4.986316 5.953848 18 C 2.540022 6.338333 8.789157 4.083020 5.355374 19 C 8.187360 11.551370 12.266439 7.976367 9.148625 20 C 3.984787 7.620187 9.489800 4.756264 6.054359 21 C 4.699643 8.700303 10.839429 6.072297 7.038850 22 C 6.072252 9.922812 11.637159 6.956671 7.940691 23 C 6.758155 10.190904 11.222994 6.760375 7.982981 24 C 6.291548 9.291992 9.926334 5.609527 7.130041 25 C 4.977346 7.977244 8.988301 4.475766 6.116509 26 C 5.273659 2.369966 3.620787 2.360647 3.012760 27 C 6.427588 3.618424 2.346101 2.654527 3.657214 28 C 7.590319 4.070281 1.346371 4.037359 4.668655 29 C 7.836042 3.613990 2.350091 4.948534 5.139277 30 C 6.924155 2.343784 3.605894 4.797234 4.700439 31 C 5.610791 1.356928 4.059894 3.683477 3.672286 32 H 8.043547 6.911463 6.816587 4.792599 3.126666 33 H 6.810077 3.412955 5.072979 4.313408 2.133313 34 H 4.118312 4.772389 5.745003 0.977321 3.240445 35 H 2.847624 2.278097 6.220820 3.355078 4.117228 36 H 2.453610 7.246221 10.609986 6.049179 6.882144 37 H 4.423348 8.706488 11.363608 6.572390 7.290217 38 H 6.768851 10.780691 12.682839 7.975957 8.785751 39 H 7.115209 9.734195 9.768872 5.796911 7.455452 40 H 4.919324 7.364945 7.983806 3.631712 5.625188 41 H 6.569767 4.507229 2.584535 2.261188 3.778257 42 H 8.867641 4.502956 2.590950 5.991514 6.106616 43 H 7.360440 2.554612 4.506179 5.763677 5.426601 44 H 4.183631 2.295775 6.144697 3.359310 2.073717 45 H 3.538475 3.824743 6.766937 2.721891 2.044208 46 H 4.193580 4.642375 5.468564 2.623272 5.181307 47 H 3.433520 4.388078 6.569961 3.939846 5.961139 48 H 4.592888 3.471904 4.882121 3.367051 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446316 6.433093 0.000000 9 N 9.149751 11.238133 7.628202 0.000000 10 C 1.317537 1.358380 5.739712 9.922020 0.000000 11 C 2.200613 1.319532 5.666078 11.312362 2.087780 12 C 2.439962 3.603120 3.364709 10.017268 3.477301 13 C 3.301187 4.419319 2.967046 9.999666 4.296970 14 C 4.615597 5.900737 2.476406 10.045314 5.734077 15 C 5.743593 6.938593 3.180561 10.374804 6.788864 16 C 4.730080 6.442863 1.300684 8.885558 5.999761 17 C 6.069590 8.068454 2.302822 7.749392 7.381706 18 C 5.264936 7.383046 1.381667 6.857042 6.568176 19 C 8.225471 10.371507 6.488110 1.157412 9.083023 20 C 5.638444 7.872016 2.467404 5.383559 6.859899 21 C 6.542054 8.786803 3.729544 4.825831 7.718108 22 C 7.256110 9.501144 4.874459 3.505118 8.324638 23 C 7.175022 9.385447 5.086530 2.591370 8.152698 24 C 6.359003 8.532285 4.254284 3.505622 7.341033 25 C 5.538244 7.736893 2.876148 4.827002 6.653755 26 C 4.022513 4.375434 4.426661 11.337064 4.657463 27 C 4.394829 4.490090 5.188100 11.514257 4.783087 28 C 5.475386 5.062813 6.534031 12.829546 5.626606 29 C 6.165442 5.513484 7.204909 13.912963 6.296369 30 C 5.906827 5.416514 6.681886 13.776355 6.201158 31 C 4.902529 4.865346 5.356508 12.553137 5.429368 32 H 2.098306 2.151006 6.362289 9.626319 1.081065 33 H 3.229542 2.145963 6.159885 12.258039 3.146822 34 H 3.250997 5.040553 1.919408 8.150773 4.394086 35 H 5.092228 6.131466 3.316627 10.936892 6.147816 36 H 6.944540 8.962988 3.345285 7.701481 8.241113 37 H 6.912772 9.107652 4.065512 5.629621 8.111816 38 H 8.083702 10.306776 5.830601 3.487353 9.119288 39 H 6.614420 8.679371 4.894438 3.488307 7.477714 40 H 5.132634 7.229441 2.532388 5.639946 6.227025 41 H 4.190498 4.564327 4.939437 10.715986 4.592711 42 H 7.110760 6.237329 8.277524 14.915207 7.119273 43 H 6.700302 6.081450 7.437697 14.683038 6.966161 44 H 3.266169 3.955058 4.073602 10.944327 4.121105 45 H 2.527592 4.182784 2.756334 9.188867 3.751506 46 H 5.641508 6.970105 3.005495 9.657283 6.672246 47 H 6.642029 7.926308 3.474365 10.554366 7.748531 48 H 6.090392 6.952466 4.187063 11.338838 6.994741 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391221 1.551709 0.000000 14 C 4.799096 2.544392 1.563219 0.000000 15 C 5.897962 3.918814 2.562575 1.535152 0.000000 16 C 5.462753 2.976861 2.526379 1.506941 2.481672 17 C 7.239299 4.809202 4.825219 3.916771 4.664992 18 C 6.686728 4.391029 4.274908 3.672835 4.350953 19 C 10.358970 8.947589 8.922173 8.919690 9.277945 20 C 7.392139 5.362228 5.284757 4.937130 5.489367 21 C 8.368826 6.395408 6.521796 6.142930 6.775335 22 C 9.241319 7.469269 7.585904 7.340148 7.892912 23 C 9.242846 7.657952 7.619944 7.538550 7.942925 24 C 8.368377 6.821669 6.596039 6.599897 6.886202 25 C 7.400663 5.630751 5.344972 5.240322 5.575331 26 C 3.313274 2.515617 1.525462 2.537334 2.997964 27 C 3.739399 3.584012 2.536382 3.621035 3.662627 28 C 4.396846 4.719115 3.806072 4.763637 4.651824 29 C 4.696348 5.076620 4.348426 5.118538 5.091747 30 C 4.358704 4.386320 3.844261 4.417076 4.634072 31 C 3.668588 3.103781 2.557276 3.122682 3.614831 32 H 3.131498 4.464130 5.221921 6.638118 7.639217 33 H 1.080374 2.860539 3.598429 4.874908 5.922693 34 H 4.402991 2.664283 1.930554 2.481552 3.076694 35 H 4.909622 2.738042 2.163825 1.091717 2.153291 36 H 8.162157 5.770338 5.884755 4.952556 5.661508 37 H 8.609210 6.547631 6.810479 6.305242 7.047579 38 H 10.073070 8.327191 8.544894 8.268950 8.869976 39 H 8.618507 7.278216 6.937997 7.076278 7.229292 40 H 6.860667 5.149808 4.633899 4.619322 4.804888 41 H 4.035664 3.830585 2.733480 3.865120 3.816593 42 H 5.526371 6.123577 5.431235 6.168403 6.054538 43 H 4.998962 5.062659 4.689747 5.088635 5.344821 44 H 2.720004 1.089653 2.184921 2.812913 4.224999 45 H 3.297554 1.089277 2.176728 2.737811 4.183528 46 H 6.080255 4.222730 2.784165 2.169376 1.091283 47 H 6.848257 4.710690 3.511989 2.171191 1.091842 48 H 5.884084 4.244452 2.834368 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452100 2.418957 25 C 4.161076 3.753899 2.487164 3.717338 1.398343 26 C 3.869689 6.254431 5.761813 10.288145 6.767206 27 C 4.877261 7.243170 6.561540 10.529928 7.377571 28 C 6.126794 8.530544 7.910206 11.865523 8.754882 29 C 6.576015 8.989345 8.553839 12.909697 9.549058 30 C 5.870174 8.219166 7.962875 12.722590 9.092998 31 C 4.531495 6.861730 6.611891 11.479024 7.764492 32 H 6.786251 7.985505 7.083710 8.881606 7.164941 33 H 5.739788 7.647093 7.230567 11.274479 8.085696 34 H 2.440166 4.189441 3.174845 7.094366 3.780343 35 H 2.120359 4.267168 4.332010 9.797900 5.703132 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820201 2.742020 2.723898 4.581599 2.158321 38 H 6.858761 5.066111 4.644115 2.672999 3.401445 39 H 6.184529 5.870669 4.631904 2.673274 3.401508 40 H 3.784647 4.022175 2.686875 4.590109 2.148096 41 H 4.899692 7.145392 6.290322 9.774569 6.920006 42 H 7.639164 10.054610 9.629360 13.927638 10.618847 43 H 6.510977 8.775584 8.659547 13.611228 9.864638 44 H 3.387385 5.160487 5.010272 9.858617 6.122770 45 H 2.569722 3.956256 3.547281 8.105680 4.479179 46 H 2.769323 4.791372 4.198126 8.597375 5.102138 47 H 2.685120 4.464740 4.392230 9.448111 5.588221 48 H 3.436939 5.698744 5.407186 10.257748 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070647 9.025606 7.925009 6.718406 27 C 8.702114 9.608985 9.365633 8.151588 7.069300 28 C 10.082215 10.990387 10.724518 9.489512 8.430290 29 C 10.838912 11.846038 11.706399 10.526765 9.387013 30 C 10.316532 11.422572 11.444989 10.360298 9.132851 31 C 8.963036 10.091859 10.173771 9.140348 7.882251 32 H 7.933214 8.371804 8.094883 7.336857 6.841056 33 H 9.088276 10.046514 10.107319 9.217259 8.168715 34 H 5.104769 5.995516 5.839052 4.726595 3.538844 35 H 6.797034 8.065435 8.393816 7.543031 6.170839 36 H 2.929246 4.246308 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263461 9.056085 8.681124 7.414169 6.432781 42 H 11.915619 12.912004 12.743975 11.543909 10.425613 43 H 11.040879 12.199002 12.304983 11.266960 10.007023 44 H 7.076622 8.228828 8.539791 7.771860 6.543388 45 H 5.409872 6.503003 6.797843 6.086188 4.904925 46 H 6.455254 7.444983 7.325321 6.172309 4.940631 47 H 6.782666 7.941585 8.097394 7.135839 5.821760 48 H 7.837329 8.942418 8.944936 7.838020 6.554873 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625806 5.612834 6.429482 7.189240 7.200321 33 H 3.166078 3.689875 4.094536 4.083628 3.606117 34 H 3.200411 3.617336 4.999666 5.880580 5.636090 35 H 2.762724 4.037449 4.989195 5.046316 4.094275 36 H 7.308985 8.318830 9.600981 10.029778 9.215784 37 H 8.331429 9.142347 10.508223 11.151010 10.504471 38 H 10.045930 10.630022 12.013178 12.838800 12.368849 39 H 8.148949 8.191564 9.476939 10.606756 10.581674 40 H 5.904843 6.139089 7.478013 8.484415 8.322693 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740089 3.988222 4.920633 4.975780 4.040434 45 H 3.461014 4.488532 5.708025 6.129241 5.423527 46 H 3.319645 3.649056 4.727774 5.433478 5.217283 47 H 4.007837 4.724257 5.633812 5.956961 5.404925 48 H 2.671945 3.194766 3.927322 4.236444 3.850219 31 32 33 34 35 31 C 0.000000 32 H 6.466155 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434558 5.024684 4.982131 0.000000 35 H 2.827975 7.126649 4.779790 3.483582 0.000000 36 H 7.861012 8.796496 8.574172 5.230105 5.211524 37 H 9.129055 8.394310 9.261543 5.632539 6.806441 38 H 11.022705 9.124511 10.880945 7.017715 8.931506 39 H 9.437547 7.383363 9.494098 5.012705 8.081805 40 H 7.130671 6.480420 7.591307 2.756616 5.632985 41 H 3.363420 5.278886 4.253314 3.182832 4.521329 42 H 3.383811 7.967504 4.847971 6.933366 6.052482 43 H 2.132504 7.986063 4.103004 6.554082 4.562780 44 H 2.800213 5.158836 2.677549 3.644838 2.561062 45 H 4.099034 4.602623 3.783842 2.559401 3.028861 46 H 4.242171 7.415421 6.259552 2.653500 3.060122 47 H 4.428736 8.596358 6.840303 3.881570 2.514091 48 H 3.069379 7.887883 5.750536 3.754518 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470189 0.000000 41 H 8.221341 8.814964 10.099485 7.351519 5.456608 42 H 11.091044 12.233264 13.909956 11.582886 9.502756 43 H 9.723349 11.145010 13.113410 11.541162 9.239234 44 H 6.056136 7.087172 9.032633 8.286765 6.107806 45 H 4.864713 5.513121 7.318808 6.656058 4.598816 46 H 5.798920 6.885424 8.468940 6.399586 4.061884 47 H 5.351702 6.963051 8.869684 7.555535 5.164529 48 H 6.691908 8.110851 9.929630 8.105664 5.719893 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.479001 5.974894 4.514117 0.000000 45 H 4.571360 7.187006 6.069624 1.770111 0.000000 46 H 3.490864 6.387177 6.050631 4.763281 4.411681 47 H 4.893549 6.870050 5.983099 4.908905 4.829184 48 H 3.557989 5.131489 4.544772 4.417725 4.745071 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298972 0.0724515 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4487750111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000041 0.000014 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1486. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000182 0.000000608 0.000000254 2 9 0.000000131 0.000001250 0.000000672 3 9 -0.000000545 0.000000434 0.000000038 4 8 -0.000000254 0.000000174 -0.000000395 5 7 0.000000616 -0.000000918 0.000000676 6 7 0.000000446 -0.000000361 0.000000217 7 7 0.000001276 -0.000000711 0.000000644 8 7 -0.000000091 0.000000097 -0.000000214 9 7 -0.000000376 -0.000002165 -0.000001044 10 6 0.000001123 -0.000000463 -0.000000047 11 6 0.000000801 0.000000038 0.000000457 12 6 0.000000806 0.000000874 0.000000412 13 6 -0.000000028 -0.000000231 0.000000482 14 6 -0.000000081 0.000000915 -0.000000044 15 6 -0.000000851 0.000000628 -0.000000149 16 6 -0.000000068 0.000000505 0.000000282 17 6 0.000000079 0.000000165 0.000000110 18 6 -0.000000276 -0.000000015 -0.000000018 19 6 -0.000000564 -0.000001699 -0.000001137 20 6 -0.000000281 -0.000000514 -0.000000531 21 6 -0.000000056 -0.000000713 -0.000000167 22 6 -0.000000380 -0.000001003 -0.000000478 23 6 -0.000000141 -0.000001441 -0.000000738 24 6 -0.000000502 -0.000001174 -0.000000834 25 6 -0.000000473 -0.000000741 -0.000000573 26 6 0.000000301 0.000000511 0.000000116 27 6 -0.000000392 0.000000365 0.000000252 28 6 -0.000000014 0.000000613 -0.000000289 29 6 -0.000000018 0.000000893 0.000000519 30 6 0.000000018 0.000001165 0.000000637 31 6 0.000000342 0.000000922 0.000000149 32 1 0.000000969 -0.000001241 0.000000209 33 1 0.000000942 0.000000221 0.000000599 34 1 -0.000000216 -0.000000069 -0.000000116 35 1 0.000000065 0.000000901 0.000000443 36 1 -0.000000100 0.000000227 0.000000053 37 1 0.000000084 -0.000000503 -0.000000156 38 1 -0.000000047 -0.000001234 -0.000000529 39 1 -0.000000625 -0.000001348 -0.000000960 40 1 -0.000000498 -0.000000642 -0.000000576 41 1 -0.000000289 0.000000042 -0.000000067 42 1 -0.000000026 0.000001101 0.000000378 43 1 0.000000273 0.000001450 0.000000765 44 1 0.000000695 0.000000393 0.000000710 45 1 0.000000471 -0.000000018 0.000000270 46 1 -0.000000704 0.000000593 -0.000000227 47 1 -0.000000708 0.000001103 -0.000000057 48 1 -0.000000652 0.000001017 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002165 RMS 0.000000643 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 0.000000097 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 19 116 DE= -9.55D-12 DEPred=-3.38D-11 R= 2.83D-01 Trust test= 2.83D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00288 0.00300 0.00400 0.00506 0.00640 Eigenvalues --- 0.00856 0.01037 0.01286 0.01582 0.01657 Eigenvalues --- 0.01853 0.01983 0.02125 0.02134 0.02148 Eigenvalues --- 0.02178 0.02191 0.02220 0.02232 0.02238 Eigenvalues --- 0.02243 0.02244 0.02264 0.02277 0.02288 Eigenvalues --- 0.02300 0.02312 0.02351 0.02380 0.02476 Eigenvalues --- 0.02533 0.02946 0.02972 0.03478 0.04398 Eigenvalues --- 0.04884 0.04977 0.05262 0.05438 0.05577 Eigenvalues --- 0.05617 0.05965 0.06756 0.07218 0.07366 Eigenvalues --- 0.07880 0.08513 0.08601 0.09605 0.12801 Eigenvalues --- 0.15312 0.15563 0.15850 0.15977 0.15979 Eigenvalues --- 0.15998 0.16002 0.16004 0.16011 0.16020 Eigenvalues --- 0.16048 0.16090 0.16303 0.17510 0.17827 Eigenvalues --- 0.19072 0.19670 0.21513 0.22013 0.22058 Eigenvalues --- 0.22860 0.23101 0.23356 0.23521 0.23713 Eigenvalues --- 0.24174 0.24604 0.24983 0.25002 0.25095 Eigenvalues --- 0.25335 0.25787 0.26045 0.26630 0.28293 Eigenvalues --- 0.28419 0.29635 0.29968 0.30583 0.31724 Eigenvalues --- 0.33179 0.33732 0.34464 0.34570 0.34716 Eigenvalues --- 0.34762 0.34949 0.35114 0.35338 0.35512 Eigenvalues --- 0.35537 0.35572 0.35604 0.35626 0.35762 Eigenvalues --- 0.35971 0.36022 0.36131 0.36654 0.37954 Eigenvalues --- 0.39768 0.40753 0.41059 0.42797 0.42869 Eigenvalues --- 0.43639 0.45418 0.45999 0.46119 0.47085 Eigenvalues --- 0.47243 0.47460 0.47633 0.47920 0.48386 Eigenvalues --- 0.48670 0.49922 0.51160 0.51523 0.52494 Eigenvalues --- 0.52888 0.53978 0.55697 0.56526 0.60132 Eigenvalues --- 0.67080 0.70658 1.30646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.18143150D-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= 2.87585053D-03 Quartic linear search produced a step of -0.40032. Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 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0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.12678 -0.00000 0.00000 -0.00000 0.00000 -3.12678 D102 0.01496 -0.00000 0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 -0.00000 0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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=-1.985199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926459 6.673804 2 9 0 -1.988848 10.819394 2.821667 3 9 0 2.368157 9.375474 -0.054388 4 8 0 1.084423 8.418276 4.470441 5 7 0 1.125777 11.197770 5.089097 6 7 0 2.143752 10.918705 5.934744 7 7 0 2.701409 12.623980 4.566395 8 7 0 -0.492433 7.381499 6.490011 9 7 0 3.769452 4.254624 11.989870 10 6 0 3.060359 11.797214 5.582668 11 6 0 1.479423 12.213746 4.284219 12 6 0 -0.101775 10.427967 5.116086 13 6 0 -0.055044 9.191347 4.179927 14 6 0 -1.351264 8.339413 4.374024 15 6 0 -1.369223 7.118135 3.444049 16 6 0 -1.478477 7.879649 5.803467 17 6 0 -2.193898 7.228590 8.034234 18 6 0 -0.874595 7.012635 7.765508 19 6 0 2.985441 4.722383 11.278441 20 6 0 0.120964 6.429655 8.682229 21 6 0 -0.114482 6.371205 10.060159 22 6 0 0.818228 5.809889 10.914100 23 6 0 2.013882 5.301688 10.397127 24 6 0 2.264370 5.361663 9.023630 25 6 0 1.322400 5.922157 8.177887 26 6 0 0.070078 9.649266 2.730206 27 6 0 1.179245 9.294620 1.966537 28 6 0 1.283838 9.733941 0.658681 29 6 0 0.321197 10.524493 0.058037 30 6 0 -0.790603 10.885531 0.808422 31 6 0 -0.892526 10.445714 2.114775 32 1 0 4.019158 11.848655 6.079418 33 1 0 0.823826 12.619211 3.527253 34 1 0 0.912129 7.972867 5.323132 35 1 0 -2.207676 8.975049 4.140851 36 1 0 -2.744168 7.002782 8.934841 37 1 0 -1.027556 6.781965 10.475308 38 1 0 0.628897 5.770691 11.980350 39 1 0 3.191603 4.967435 8.624417 40 1 0 1.511117 5.963269 7.112428 41 1 0 1.954129 8.677046 2.399304 42 1 0 0.441635 10.846919 -0.968928 43 1 0 -1.578957 11.502554 0.394462 44 1 0 -0.929818 11.080971 4.841724 45 1 0 -0.239742 10.104718 6.147104 46 1 0 -0.487242 6.499171 3.616944 47 1 0 -2.260336 6.514491 3.627486 48 1 0 -1.377466 7.428133 2.397814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647683 4.234244 4.799820 0.000000 5 N 5.482221 3.871084 5.596401 2.847812 0.000000 6 N 5.977736 5.174890 6.188830 3.085208 1.352506 7 N 7.665829 5.319691 5.658222 4.506861 2.188586 8 N 2.551354 5.245486 7.415394 2.764063 4.375510 9 N 9.341984 12.661365 13.162481 9.004843 10.139871 10 C 7.255106 5.837272 6.174169 4.069225 2.084599 11 C 6.630282 4.013998 5.260146 3.820510 1.343540 12 C 4.117936 2.996434 5.825985 2.421318 1.449209 13 C 4.045212 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994434 5.875232 2.438870 3.849320 15 C 3.697737 3.804026 5.594877 2.960443 5.057136 16 C 1.734535 4.218259 7.165790 2.938628 4.278130 17 C 1.718370 6.332991 9.531383 4.986318 5.953861 18 C 2.540022 6.338339 8.789154 4.083020 5.355374 19 C 8.187360 11.551368 12.266430 7.976362 9.148605 20 C 3.984786 7.620190 9.489795 4.756262 6.054351 21 C 4.699643 8.700310 10.839428 6.072300 7.038852 22 C 6.072252 9.922816 11.637156 6.956672 7.940687 23 C 6.758155 10.190904 11.222986 6.760372 7.982963 24 C 6.291548 9.291988 9.926322 5.609518 7.130014 25 C 4.977346 7.977242 8.988290 4.475757 6.116484 26 C 5.273665 2.369966 3.620786 2.360646 3.012761 27 C 6.427590 3.618425 2.346101 2.654525 3.657214 28 C 7.590322 4.070281 1.346371 4.037357 4.668657 29 C 7.836048 3.613990 2.350091 4.948532 5.139281 30 C 6.924164 2.343784 3.605895 4.797233 4.700444 31 C 5.610802 1.356928 4.059894 3.683476 3.672291 32 H 8.043558 6.911472 6.816597 4.792596 3.126666 33 H 6.810104 3.412965 5.072961 4.313394 2.133313 34 H 4.118315 4.772390 5.745001 0.977321 3.240435 35 H 2.847626 2.278101 6.220822 3.355078 4.117228 36 H 2.453610 7.246235 10.609984 6.049182 6.882162 37 H 4.423347 8.706499 11.363611 6.572397 7.290230 38 H 6.768851 10.780698 12.682839 7.975960 8.785752 39 H 7.115210 9.734187 9.768855 5.796898 7.455415 40 H 4.919325 7.364939 7.983791 3.631697 5.625154 41 H 6.569766 4.507229 2.584536 2.261185 3.778254 42 H 8.867647 4.502956 2.590950 5.991512 6.106620 43 H 7.360452 2.554612 4.506179 5.763677 5.426608 44 H 4.183660 2.295778 6.144695 3.359310 2.073717 45 H 3.538495 3.824744 6.766937 2.721893 2.044207 46 H 4.193570 4.642371 5.468555 2.623271 5.181302 47 H 3.433501 4.388080 6.569960 3.939846 5.961139 48 H 4.592877 3.471900 4.882122 3.367055 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446303 6.433080 0.000000 9 N 9.149723 11.238097 7.628202 0.000000 10 C 1.317537 1.358380 5.739698 9.921982 0.000000 11 C 2.200613 1.319532 5.666069 11.312335 2.087780 12 C 2.439962 3.603120 3.364706 10.017259 3.477301 13 C 3.301189 4.419316 2.967043 9.999661 4.296971 14 C 4.615597 5.900736 2.476407 10.045314 5.734076 15 C 5.743595 6.938590 3.180566 10.374812 6.788863 16 C 4.730078 6.442862 1.300684 8.885558 5.999758 17 C 6.069597 8.068467 2.302822 7.749392 7.381715 18 C 5.264931 7.383043 1.381667 6.857042 6.568170 19 C 8.225444 10.371473 6.488110 1.157412 9.082988 20 C 5.638431 7.872003 2.467404 5.383559 6.859884 21 C 6.542050 8.786801 3.729544 4.825831 7.718103 22 C 7.256101 9.501135 4.874460 3.505118 8.324625 23 C 7.174999 9.385419 5.086530 2.591370 8.152668 24 C 6.358968 8.532244 4.254284 3.505622 7.340990 25 C 5.538213 7.736858 2.876147 4.827002 6.653718 26 C 4.022520 4.375434 4.426660 11.337059 4.657467 27 C 4.394836 4.490087 5.188097 11.514249 4.783092 28 C 5.475396 5.062812 6.534028 12.829538 5.626613 29 C 6.165452 5.513488 7.204907 13.912957 6.296378 30 C 5.906836 5.416522 6.681885 13.776349 6.201168 31 C 4.902537 4.865352 5.356508 12.553133 5.429377 32 H 2.098305 2.151006 6.362273 9.626272 1.081065 33 H 3.229542 2.145963 6.159878 12.258015 3.146822 34 H 3.250988 5.040538 1.919406 8.150769 4.394073 35 H 5.092227 6.131468 3.316627 10.936890 6.147816 36 H 6.944552 8.963007 3.345285 7.701482 8.241127 37 H 6.912780 9.107665 4.065512 5.629621 8.111825 38 H 8.083698 10.306774 5.830601 3.487353 9.119283 39 H 6.614374 8.679315 4.894437 3.488307 7.477657 40 H 5.132593 7.229395 2.532388 5.639946 6.226976 41 H 4.190504 4.564318 4.939432 10.715978 4.592712 42 H 7.110770 6.237333 8.277523 14.915199 7.119283 43 H 6.700311 6.081460 7.437697 14.683033 6.966172 44 H 3.266168 3.955059 4.073604 10.944320 4.121105 45 H 2.527591 4.182785 2.756331 9.188860 3.751506 46 H 5.641507 6.970095 3.005502 9.657294 6.672241 47 H 6.642028 7.926306 3.474368 10.554374 7.748529 48 H 6.090397 6.952466 4.187068 11.338848 6.994744 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391218 1.551710 0.000000 14 C 4.799095 2.544394 1.563218 0.000000 15 C 5.897959 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976866 2.526380 1.506942 2.481671 17 C 7.239315 4.809218 4.825225 3.916771 4.664985 18 C 6.686728 4.391035 4.274909 3.672835 4.350953 19 C 10.358945 8.947581 8.922168 8.919691 9.277953 20 C 7.392131 5.362228 5.284756 4.937131 5.489371 21 C 8.368829 6.395415 6.521799 6.142931 6.775337 22 C 9.241314 7.469272 7.585905 7.340149 7.892915 23 C 9.242826 7.657946 7.619940 7.538551 7.942932 24 C 8.368345 6.821655 6.596031 6.599897 6.886212 25 C 7.400635 5.630739 5.344964 5.240322 5.575340 26 C 3.313272 2.515617 1.525463 2.537334 2.997963 27 C 3.739391 3.584012 2.536381 3.621034 3.662625 28 C 4.396841 4.719115 3.806072 4.763637 4.651822 29 C 4.696347 5.076620 4.348426 5.118539 5.091745 30 C 4.358708 4.386321 3.844262 4.417078 4.634070 31 C 3.668592 3.103783 2.557277 3.122684 3.614830 32 H 3.131498 4.464129 5.221922 6.638116 7.639217 33 H 1.080374 2.860538 3.598423 4.874907 5.922687 34 H 4.402978 2.664280 1.930553 2.481554 3.076700 35 H 4.909625 2.738042 2.163825 1.091717 2.153292 36 H 8.162178 5.770358 5.884761 4.952556 5.661499 37 H 8.609226 6.547646 6.810486 6.305243 7.047577 38 H 10.073072 8.327198 8.544897 8.268952 8.869978 39 H 8.618463 7.278196 6.937986 7.076278 7.229305 40 H 6.860629 5.149789 4.633887 4.619322 4.804901 41 H 4.035653 3.830583 2.733478 3.865118 3.816591 42 H 5.526371 6.123578 5.431235 6.168404 6.054535 43 H 4.998969 5.062661 4.689747 5.088636 5.344820 44 H 2.720006 1.089653 2.184922 2.812917 4.225002 45 H 3.297555 1.089277 2.176728 2.737809 4.183529 46 H 6.080246 4.222730 2.784162 2.169376 1.091283 47 H 6.848256 4.710691 3.511989 2.171191 1.091842 48 H 5.884082 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452099 2.418957 25 C 4.161076 3.753899 2.487164 3.717338 1.398343 26 C 3.869690 6.254436 5.761814 10.288140 6.767205 27 C 4.877260 7.243170 6.561538 10.529921 7.377567 28 C 6.126794 8.530546 7.910204 11.865516 8.754879 29 C 6.576016 8.989349 8.553840 12.909691 9.549056 30 C 5.870176 8.219173 7.962878 12.722586 9.092998 31 C 4.531499 6.861738 6.611894 11.479021 7.764493 32 H 6.786247 7.985510 7.083701 8.881563 7.164921 33 H 5.739791 7.647113 7.230570 11.274457 8.085691 34 H 2.440166 4.189443 3.174844 7.094362 3.780341 35 H 2.120360 4.267170 4.332010 9.797899 5.703131 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820201 2.742019 2.723898 4.581599 2.158321 38 H 6.858761 5.066110 4.644115 2.673000 3.401445 39 H 6.184528 5.870670 4.631904 2.673275 3.401508 40 H 3.784648 4.022176 2.686876 4.590108 2.148096 41 H 4.899689 7.145389 6.290318 9.774560 6.920000 42 H 7.639166 10.054614 9.629360 13.927632 10.618845 43 H 6.510981 8.775593 8.659551 13.611225 9.864640 44 H 3.387395 5.160509 5.010282 9.858611 6.122774 45 H 2.569725 3.956273 3.547288 8.105674 4.479180 46 H 2.769323 4.791365 4.198128 8.597386 5.102143 47 H 2.685117 4.464727 4.392227 9.448118 5.588222 48 H 3.436938 5.698738 5.407186 10.257757 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070649 9.025602 7.925001 6.718398 27 C 8.702114 9.608983 9.365627 8.151577 7.069290 28 C 10.082216 10.990386 10.724512 9.489501 8.430281 29 C 10.838914 11.846038 11.706394 10.526756 9.387005 30 C 10.316536 11.422574 11.444986 10.360290 9.132846 31 C 8.963041 10.091862 10.173769 9.140342 7.882245 32 H 7.933205 8.371786 8.094846 7.336806 6.841013 33 H 9.088282 10.046512 10.107302 9.217230 8.168691 34 H 5.104770 5.995517 5.839049 4.726588 3.538836 35 H 6.797034 8.065435 8.393815 7.543029 6.170838 36 H 2.929246 4.246308 5.260327 5.271301 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263459 9.056081 8.681117 7.414156 6.432769 42 H 11.915621 12.912004 12.743969 11.543899 10.425605 43 H 11.040884 12.199005 12.304980 11.266954 10.007018 44 H 7.076632 8.228834 8.539788 7.771850 6.543381 45 H 5.409881 6.503008 6.797839 6.086177 4.904915 46 H 6.455258 7.444989 7.325331 6.172322 4.940643 47 H 6.782662 7.941585 8.097399 7.135850 5.821770 48 H 7.837331 8.942422 8.944944 7.838030 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625813 5.612841 6.429493 7.189252 7.200333 33 H 3.166070 3.689859 4.094521 4.083618 3.606115 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762725 4.037450 4.989198 5.046320 4.094279 36 H 7.308991 8.318831 9.600983 10.029783 9.215793 37 H 8.331435 9.142351 10.508228 11.151017 10.504479 38 H 10.045934 10.630023 12.013179 12.838802 12.368853 39 H 8.148937 8.191549 9.476924 10.606742 10.581663 40 H 5.904831 6.139074 7.477999 8.484403 8.322683 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740088 3.988220 4.920631 4.975778 4.040434 45 H 3.461014 4.488532 5.708026 6.129241 5.423526 46 H 3.319639 3.649048 4.727766 5.433470 5.217276 47 H 4.007837 4.724255 5.633811 5.956962 5.404926 48 H 2.671946 3.194768 3.927323 4.236443 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466164 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434558 5.024672 4.982117 0.000000 35 H 2.827978 7.126648 4.779794 3.483582 0.000000 36 H 7.861021 8.796505 8.574198 5.230107 5.211525 37 H 9.129063 8.394315 9.261562 5.632543 6.806441 38 H 11.022710 9.124501 10.880950 7.017717 8.931506 39 H 9.437536 7.383296 9.494057 5.012694 8.081803 40 H 7.130662 6.480366 7.591272 2.756601 5.632984 41 H 3.363420 5.278890 4.253295 3.182829 4.521329 42 H 3.383811 7.967517 4.847962 6.933365 6.052486 43 H 2.132504 7.986075 4.103007 6.554082 4.562784 44 H 2.800213 5.158835 2.677552 3.644837 2.561065 45 H 4.099034 4.602622 3.783844 2.559400 3.028856 46 H 4.242165 7.415416 6.259539 2.653507 3.060121 47 H 4.428738 8.596355 6.840301 3.881574 2.514093 48 H 3.069376 7.887887 5.750531 3.754526 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282705 4.951729 4.298252 0.000000 40 H 4.744389 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814965 10.099484 7.351502 5.456591 42 H 11.091049 12.233270 13.909958 11.582872 9.502743 43 H 9.723360 11.145019 13.113415 11.541152 9.239226 44 H 6.056162 7.087191 9.032643 8.286748 6.107792 45 H 4.864734 5.513138 7.318817 6.656042 4.598800 46 H 5.798911 6.885424 8.468944 6.399602 4.061901 47 H 5.351685 6.963042 8.869681 7.555550 5.164545 48 H 6.691900 8.110850 9.929633 8.105677 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478998 5.974893 4.514117 0.000000 45 H 4.571359 7.187006 6.069624 1.770110 0.000000 46 H 3.490856 6.387170 6.050625 4.763282 4.411682 47 H 4.893546 6.870051 5.983101 4.908910 4.829183 48 H 3.557992 5.131488 4.544768 4.417727 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724516 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4488266278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000007 -0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000055 0.000000753 0.000000272 2 9 0.000000360 0.000001114 0.000000661 3 9 -0.000000369 0.000000403 -0.000000084 4 8 -0.000000146 -0.000000030 -0.000000119 5 7 0.000000767 -0.000000077 0.000000380 6 7 0.000000730 -0.000000619 0.000000166 7 7 0.000001008 -0.000000401 0.000000472 8 7 -0.000000222 0.000000020 -0.000000095 9 7 -0.000000397 -0.000002193 -0.000001071 10 6 0.000000969 -0.000000873 0.000000334 11 6 0.000000844 -0.000000212 0.000000481 12 6 0.000000509 0.000000191 0.000000359 13 6 0.000000032 0.000000331 0.000000147 14 6 -0.000000169 0.000000652 0.000000129 15 6 -0.000000647 0.000000830 -0.000000071 16 6 -0.000000123 0.000000410 0.000000110 17 6 -0.000000053 0.000000297 0.000000075 18 6 -0.000000155 -0.000000056 -0.000000169 19 6 -0.000000651 -0.000001627 -0.000001181 20 6 -0.000000235 -0.000000500 -0.000000365 21 6 -0.000000063 -0.000000650 -0.000000306 22 6 -0.000000015 -0.000001123 -0.000000559 23 6 -0.000000290 -0.000001395 -0.000000690 24 6 -0.000000527 -0.000001230 -0.000000659 25 6 -0.000000430 -0.000000800 -0.000000568 26 6 0.000000010 0.000000545 0.000000214 27 6 -0.000000193 0.000000391 0.000000053 28 6 -0.000000201 0.000000575 0.000000129 29 6 -0.000000038 0.000000957 0.000000344 30 6 0.000000133 0.000001140 0.000000539 31 6 0.000000164 0.000000927 0.000000514 32 1 0.000001031 -0.000001145 0.000000181 33 1 0.000000964 0.000000206 0.000000702 34 1 -0.000000164 -0.000000136 -0.000000155 35 1 -0.000000005 0.000000976 0.000000385 36 1 -0.000000041 0.000000282 0.000000094 37 1 0.000000082 -0.000000454 -0.000000151 38 1 -0.000000035 -0.000001193 -0.000000536 39 1 -0.000000690 -0.000001402 -0.000000963 40 1 -0.000000558 -0.000000656 -0.000000594 41 1 -0.000000297 0.000000088 -0.000000157 42 1 -0.000000069 0.000001108 0.000000395 43 1 0.000000266 0.000001433 0.000000738 44 1 0.000000667 0.000000470 0.000000603 45 1 0.000000521 0.000000024 0.000000339 46 1 -0.000000784 0.000000563 -0.000000267 47 1 -0.000000777 0.000001060 -0.000000057 48 1 -0.000000658 0.000001024 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002193 RMS 0.000000625 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 0.000000080 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 19 102 117 DE= 1.73D-11 DEPred=-1.99D-11 R=-8.70D-01 Trust test=-8.70D-01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00284 0.00324 0.00344 0.00506 0.00795 Eigenvalues --- 0.00858 0.01057 0.01307 0.01609 0.01664 Eigenvalues --- 0.01856 0.01989 0.02126 0.02137 0.02148 Eigenvalues --- 0.02179 0.02191 0.02220 0.02232 0.02238 Eigenvalues --- 0.02245 0.02248 0.02265 0.02279 0.02291 Eigenvalues --- 0.02302 0.02317 0.02348 0.02368 0.02478 Eigenvalues --- 0.02530 0.02964 0.03004 0.03481 0.04423 Eigenvalues --- 0.04910 0.05119 0.05248 0.05523 0.05572 Eigenvalues --- 0.05624 0.05999 0.06763 0.07240 0.07388 Eigenvalues --- 0.07769 0.08537 0.08778 0.09632 0.12840 Eigenvalues --- 0.15306 0.15830 0.15895 0.15979 0.15990 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16025 Eigenvalues --- 0.16039 0.16119 0.16325 0.17522 0.17819 Eigenvalues --- 0.19240 0.19824 0.21583 0.22024 0.22326 Eigenvalues --- 0.22961 0.23231 0.23453 0.23553 0.23716 Eigenvalues --- 0.24179 0.24598 0.24979 0.25002 0.25091 Eigenvalues --- 0.25313 0.25773 0.25936 0.27050 0.27961 Eigenvalues --- 0.28428 0.29592 0.29811 0.30637 0.31677 Eigenvalues --- 0.33184 0.33935 0.34474 0.34591 0.34716 Eigenvalues --- 0.34765 0.35082 0.35197 0.35416 0.35510 Eigenvalues --- 0.35547 0.35580 0.35609 0.35666 0.35756 Eigenvalues --- 0.36002 0.36081 0.36207 0.36637 0.37915 Eigenvalues --- 0.40366 0.40839 0.41145 0.42800 0.42975 Eigenvalues --- 0.43643 0.45469 0.46117 0.46280 0.47068 Eigenvalues --- 0.47214 0.47462 0.47656 0.48162 0.48353 Eigenvalues --- 0.48708 0.50201 0.51326 0.51630 0.52524 Eigenvalues --- 0.52883 0.54001 0.55874 0.57861 0.60316 Eigenvalues --- 0.67292 0.71127 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.30808751D-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= 2.83900560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 -0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 -0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 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0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.489293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978113 7.926477 6.673808 2 9 0 -1.988854 10.819382 2.821661 3 9 0 2.368168 9.375491 -0.054383 4 8 0 1.084427 8.418282 4.470443 5 7 0 1.125763 11.197775 5.089102 6 7 0 2.143732 10.918716 5.934760 7 7 0 2.701395 12.623989 4.566411 8 7 0 -0.492431 7.381491 6.490005 9 7 0 3.769447 4.254603 11.989862 10 6 0 3.060338 11.797228 5.582690 11 6 0 1.479414 12.213749 4.284224 12 6 0 -0.101785 10.427966 5.116083 13 6 0 -0.055044 9.191347 4.179925 14 6 0 -1.351260 8.339405 4.374019 15 6 0 -1.369209 7.118126 3.444047 16 6 0 -1.478474 7.879645 5.803463 17 6 0 -2.193890 7.228611 8.034239 18 6 0 -0.874591 7.012640 7.765507 19 6 0 2.985439 4.722367 11.278433 20 6 0 0.120968 6.429656 8.682227 21 6 0 -0.114458 6.371246 10.060162 22 6 0 0.818250 5.809925 10.914102 23 6 0 2.013881 5.301678 10.397122 24 6 0 2.264349 5.361612 9.023620 25 6 0 1.322381 5.922112 8.177877 26 6 0 0.070079 9.649266 2.730205 27 6 0 1.179251 9.294628 1.966539 28 6 0 1.283844 9.733950 0.658683 29 6 0 0.321200 10.524495 0.058037 30 6 0 -0.790604 10.885527 0.808419 31 6 0 -0.892528 10.445709 2.114772 32 1 0 4.019133 11.848675 6.079449 33 1 0 0.823822 12.619209 3.527251 34 1 0 0.912131 7.972868 5.323131 35 1 0 -2.207675 8.975036 4.140842 36 1 0 -2.744157 7.002813 8.934850 37 1 0 -1.027514 6.782042 10.475315 38 1 0 0.628936 5.770760 11.980356 39 1 0 3.191564 4.967347 8.624400 40 1 0 1.511081 5.963194 7.112414 41 1 0 1.954138 8.677058 2.399307 42 1 0 0.441638 10.846923 -0.968928 43 1 0 -1.578961 11.502545 0.394457 44 1 0 -0.929829 11.080967 4.841717 45 1 0 -0.239757 10.104718 6.147101 46 1 0 -0.487226 6.499166 3.616946 47 1 0 -2.260320 6.514478 3.627480 48 1 0 -1.377448 7.428122 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917984 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647679 4.234243 4.799822 0.000000 5 N 5.482197 3.871086 5.596402 2.847811 0.000000 6 N 5.977707 5.174893 6.188840 3.085210 1.352506 7 N 7.665804 5.319698 5.658225 4.506858 2.188586 8 N 2.551354 5.245486 7.415395 2.764064 4.375512 9 N 9.341984 12.661368 13.162481 9.004844 10.139881 10 C 7.255077 5.837277 6.174180 4.069225 2.084599 11 C 6.630261 4.014004 5.260143 3.820505 1.343540 12 C 4.117914 2.996432 5.825984 2.421318 1.449210 13 C 4.045204 2.869669 4.882134 1.407275 2.499332 14 C 2.847137 2.994433 5.875233 2.438871 3.849320 15 C 3.697750 3.804027 5.594881 2.960443 5.057136 16 C 1.734534 4.218256 7.165792 2.938628 4.278125 17 C 1.718370 6.332981 9.531383 4.986313 5.953839 18 C 2.540022 6.338335 8.789154 4.083017 5.355364 19 C 8.187359 11.551371 12.266430 7.976363 9.148613 20 C 3.984786 7.620188 9.489795 4.756260 6.054347 21 C 4.699644 8.700297 10.839416 6.072285 7.038818 22 C 6.072253 9.922806 11.637145 6.956660 7.940662 23 C 6.758154 10.190905 11.222986 6.760372 7.982969 24 C 6.291546 9.292000 9.926335 5.609533 7.130049 25 C 4.977344 7.977254 8.988303 4.475775 6.116519 26 C 5.273659 2.369966 3.620787 2.360646 3.012764 27 C 6.427588 3.618424 2.346101 2.654526 3.657216 28 C 7.590320 4.070281 1.346371 4.037358 4.668659 29 C 7.836044 3.613990 2.350091 4.948533 5.139284 30 C 6.924157 2.343784 3.605895 4.797234 4.700447 31 C 5.610794 1.356928 4.059894 3.683476 3.672294 32 H 8.043528 6.911478 6.816613 4.792598 3.126666 33 H 6.810086 3.412972 5.072949 4.313388 2.133313 34 H 4.118310 4.772390 5.745002 0.977321 3.240437 35 H 2.847625 2.278098 6.220821 3.355078 4.117229 36 H 2.453610 7.246224 10.609985 6.049176 6.882134 37 H 4.423350 8.706475 11.363589 6.572371 7.290171 38 H 6.768853 10.780681 12.682821 7.975941 8.785711 39 H 7.115207 9.734209 9.768878 5.796925 7.455474 40 H 4.919321 7.364962 7.983818 3.631736 5.625220 41 H 6.569766 4.507229 2.584536 2.261187 3.778255 42 H 8.867644 4.502956 2.590950 5.991513 6.106623 43 H 7.360444 2.554612 4.506179 5.763677 5.426611 44 H 4.183639 2.295776 6.144691 3.359310 2.073718 45 H 3.538467 3.824740 6.766938 2.721894 2.044207 46 H 4.193583 4.642373 5.468563 2.623272 5.181303 47 H 3.433523 4.388079 6.569963 3.939847 5.961139 48 H 4.592890 3.471903 4.882125 3.367053 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446303 6.433080 0.000000 9 N 9.149732 11.238103 7.628201 0.000000 10 C 1.317537 1.358380 5.739697 9.921989 0.000000 11 C 2.200613 1.319532 5.666071 11.312343 2.087780 12 C 2.439962 3.603120 3.364711 10.017269 3.477301 13 C 3.301191 4.419316 2.967045 9.999664 4.296972 14 C 4.615596 5.900736 2.476406 10.045313 5.734076 15 C 5.743595 6.938591 3.180560 10.374801 6.788864 16 C 4.730071 6.442857 1.300684 8.885558 5.999751 17 C 6.069567 8.068442 2.302822 7.749391 7.381685 18 C 5.264916 7.383030 1.381667 6.857042 6.568154 19 C 8.225451 10.371478 6.488109 1.157412 9.082993 20 C 5.638422 7.871995 2.467404 5.383559 6.859873 21 C 6.542006 8.786758 3.729541 4.825831 7.718054 22 C 7.256065 9.501098 4.874457 3.505118 8.324584 23 C 7.175002 9.385419 5.086530 2.591370 8.152668 24 C 6.359009 8.532281 4.254286 3.505622 7.341031 25 C 5.538253 7.736893 2.876151 4.827002 6.653757 26 C 4.022526 4.375438 4.426660 11.337061 4.657474 27 C 4.394845 4.490090 5.188098 11.514251 4.783100 28 C 5.475405 5.062817 6.534029 12.829539 5.626623 29 C 6.165461 5.513496 7.204907 13.912958 6.296389 30 C 5.906843 5.416531 6.681886 13.776352 6.201178 31 C 4.902542 4.865360 5.356508 12.553135 5.429385 32 H 2.098306 2.151006 6.362271 9.626279 1.081066 33 H 3.229542 2.145963 6.159881 12.258023 3.146822 34 H 3.250993 5.040538 1.919406 8.150770 4.394075 35 H 5.092227 6.131471 3.316627 10.936891 6.147817 36 H 6.944515 8.962974 3.345285 7.701480 8.241089 37 H 6.912706 9.107593 4.065507 5.629621 8.111744 38 H 8.083643 10.306717 5.830597 3.487353 9.119219 39 H 6.614447 8.679384 4.894441 3.488307 7.477733 40 H 5.132671 7.229465 2.532394 5.639946 6.227055 41 H 4.190513 4.564317 4.939434 10.715978 4.592719 42 H 7.110779 6.237342 8.277523 14.915201 7.119295 43 H 6.700317 6.081471 7.437697 14.683036 6.966182 44 H 3.266167 3.955060 4.073610 10.944333 4.121105 45 H 2.527588 4.182784 2.756336 9.188874 3.751503 46 H 5.641509 6.970096 3.005494 9.657280 6.672243 47 H 6.642028 7.926307 3.474363 10.554362 7.748529 48 H 6.090399 6.952469 4.187062 11.338836 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391217 1.551710 0.000000 14 C 4.799095 2.544393 1.563219 0.000000 15 C 5.897959 3.918815 2.562575 1.535152 0.000000 16 C 5.462750 2.976862 2.526379 1.506942 2.481672 17 C 7.239293 4.809201 4.825218 3.916771 4.664994 18 C 6.686719 4.391029 4.274906 3.672834 4.350953 19 C 10.358951 8.947590 8.922171 8.919689 9.277943 20 C 7.392126 5.362228 5.284755 4.937130 5.489367 21 C 8.368794 6.395393 6.521785 6.142927 6.775338 22 C 9.241286 7.469256 7.585894 7.340145 7.892914 23 C 9.242829 7.657953 7.619942 7.538550 7.942924 24 C 8.368379 6.821684 6.596046 6.599899 6.886197 25 C 7.400668 5.630769 5.344981 5.240324 5.575326 26 C 3.313273 2.515617 1.525462 2.537334 2.997964 27 C 3.739389 3.584012 2.536381 3.621035 3.662627 28 C 4.396839 4.719115 3.806072 4.763638 4.651825 29 C 4.696349 5.076620 4.348426 5.118539 5.091748 30 C 4.358712 4.386320 3.844261 4.417078 4.634072 31 C 3.668596 3.103782 2.557276 3.122683 3.614831 32 H 3.131498 4.464129 5.221925 6.638116 7.639218 33 H 1.080374 2.860539 3.598420 4.874908 5.922687 34 H 4.402977 2.664283 1.930554 2.481552 3.076695 35 H 4.909628 2.738042 2.163825 1.091717 2.153292 36 H 8.162152 5.770336 5.884753 4.952557 5.661510 37 H 8.609165 6.547603 6.810461 6.305236 7.047584 38 H 10.073026 8.327170 8.544879 8.268946 8.869980 39 H 8.618522 7.278241 6.938011 7.076282 7.229285 40 H 6.860692 5.149842 4.633920 4.619327 4.804879 41 H 4.035648 3.830584 2.733479 3.865120 3.816593 42 H 5.526373 6.123577 5.431235 6.168404 6.054539 43 H 4.998975 5.062659 4.689747 5.088636 5.344822 44 H 2.720008 1.089653 2.184921 2.812918 4.225003 45 H 3.297555 1.089277 2.176728 2.737807 4.183527 46 H 6.080246 4.222730 2.784163 2.169376 1.091283 47 H 6.848256 4.710691 3.511989 2.171191 1.091842 48 H 5.884083 4.244453 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973049 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761812 10.288142 6.767204 27 C 4.877260 7.243168 6.561537 10.529922 7.377567 28 C 6.126794 8.530544 7.910203 11.865516 8.754878 29 C 6.576016 8.989345 8.553838 12.909692 9.549055 30 C 5.870175 8.219168 7.962875 12.722587 9.092997 31 C 4.531497 6.861731 6.611891 11.479023 7.764491 32 H 6.786239 7.985477 7.083682 8.881566 7.164908 33 H 5.739789 7.647096 7.230563 11.274463 8.085688 34 H 2.440165 4.189438 3.174841 7.094363 3.780340 35 H 2.120360 4.267169 4.332010 9.797900 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820197 2.742026 2.723897 4.581599 2.158321 38 H 6.858759 5.066114 4.644115 2.672999 3.401445 39 H 6.184531 5.870666 4.631904 2.673274 3.401507 40 H 3.784651 4.022170 2.686875 4.590109 2.148096 41 H 4.899691 7.145389 6.290318 9.774561 6.920001 42 H 7.639165 10.054611 9.629358 13.927633 10.618845 43 H 6.510979 8.775586 8.659548 13.611227 9.864638 44 H 3.387393 5.160494 5.010278 9.858622 6.122776 45 H 2.569719 3.956250 3.547281 8.105686 4.479181 46 H 2.769324 4.791374 4.198127 8.597372 5.102137 47 H 2.685120 4.464742 4.392230 9.448107 5.588219 48 H 3.436939 5.698746 5.407186 10.257746 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031671 9.070638 9.025603 7.925015 6.718413 27 C 8.702102 9.608973 9.365628 8.151591 7.069305 28 C 10.082203 10.990375 10.724513 9.489514 8.430295 29 C 10.838901 11.846028 11.706394 10.526769 9.387018 30 C 10.316523 11.422564 11.444987 10.360303 9.132858 31 C 8.963028 10.091851 10.173770 9.140355 7.882259 32 H 7.933150 8.371739 8.094844 7.336851 6.841054 33 H 9.088253 10.046489 10.107306 9.217261 8.168721 34 H 5.104757 5.995506 5.839049 4.726602 3.538853 35 H 6.797031 8.065432 8.393815 7.543033 6.170843 36 H 2.929252 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263447 9.056071 8.681117 7.414170 6.432784 42 H 11.915609 12.911993 12.743970 11.543912 10.425618 43 H 11.040871 12.198994 12.304981 11.266966 10.007030 44 H 7.076614 8.228822 8.539797 7.771879 6.543409 45 H 5.409857 6.502993 6.797849 6.086210 4.904948 46 H 6.455258 7.444985 7.325319 6.172302 4.940624 47 H 6.782672 7.941590 8.097391 7.135829 5.821749 48 H 7.837331 8.942420 8.944935 7.838016 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625821 5.612852 6.429507 7.189267 7.200345 33 H 3.166066 3.689850 4.094511 4.083613 3.606116 34 H 3.200411 3.617335 4.999665 5.880579 5.636090 35 H 2.762724 4.037450 4.989197 5.046319 4.094278 36 H 7.308985 8.318828 9.600981 10.029779 9.215786 37 H 8.331411 9.142328 10.508206 11.150994 10.504455 38 H 10.045916 10.630006 12.013161 12.838785 12.368836 39 H 8.148962 8.191574 9.476948 10.606765 10.581685 40 H 5.904860 6.139104 7.478027 8.484429 8.322708 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920628 4.975774 4.040430 45 H 3.461014 4.488533 5.708026 6.129240 5.423525 46 H 3.319643 3.649054 4.727773 5.433476 5.217281 47 H 4.007837 4.724258 5.633814 5.956964 5.404927 48 H 2.671946 3.194769 3.927325 4.236446 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466173 0.000000 33 H 3.108868 4.161423 0.000000 34 H 4.434558 5.024675 4.982115 0.000000 35 H 2.827977 7.126649 4.779798 3.483581 0.000000 36 H 7.861013 8.796464 8.574177 5.230102 5.211525 37 H 9.129039 8.394227 9.261509 5.632521 6.806434 38 H 11.022693 9.124428 10.880911 7.017701 8.931502 39 H 9.437559 7.383381 9.494110 5.012719 8.081810 40 H 7.130688 6.480450 7.591328 2.756641 5.632991 41 H 3.363420 5.278901 4.253284 3.182830 4.521330 42 H 3.383811 7.967533 4.847957 6.933365 6.052485 43 H 2.132504 7.986087 4.103011 6.554081 4.562782 44 H 2.800210 5.158835 2.677556 3.644840 2.561067 45 H 4.099033 4.602619 3.783845 2.559406 3.028855 46 H 4.242169 7.415419 6.259538 2.653500 3.060122 47 H 4.428738 8.596356 6.840302 3.881569 2.514092 48 H 3.069379 7.887891 5.750531 3.754519 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317031 0.000000 38 H 4.708589 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744379 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814944 10.099466 7.351528 5.456623 42 H 11.091045 12.233248 13.909941 11.582894 9.502768 43 H 9.723352 11.144996 13.113398 11.541173 9.239249 44 H 6.056143 7.087152 9.032619 8.286792 6.107840 45 H 4.864707 5.513090 7.318789 6.656091 4.598857 46 H 5.798922 6.885431 8.468944 6.399576 4.061871 47 H 5.351705 6.963063 8.869693 7.555519 5.164509 48 H 6.691910 8.110854 9.929632 8.105659 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478997 5.974889 4.514114 0.000000 45 H 4.571361 7.187005 6.069621 1.770110 0.000000 46 H 3.490862 6.387176 6.050630 4.763283 4.411681 47 H 4.893549 6.870053 5.983101 4.908911 4.829181 48 H 3.557992 5.131491 4.544772 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724516 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490099130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000011 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1111 585. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000143 0.000000677 0.000000296 2 9 0.000000213 0.000001192 0.000000665 3 9 -0.000000444 0.000000407 -0.000000036 4 8 -0.000000182 0.000000075 -0.000000256 5 7 0.000000644 -0.000000462 0.000000575 6 7 0.000000648 -0.000000613 0.000000175 7 7 0.000001174 -0.000000615 0.000000500 8 7 -0.000000246 0.000000121 -0.000000275 9 7 -0.000000490 -0.000002116 -0.000001148 10 6 0.000000928 -0.000000560 0.000000128 11 6 0.000000867 -0.000000099 0.000000511 12 6 0.000000732 0.000000527 0.000000382 13 6 -0.000000066 0.000000038 0.000000279 14 6 -0.000000102 0.000000796 0.000000038 15 6 -0.000000735 0.000000732 -0.000000103 16 6 0.000000086 0.000000455 0.000000240 17 6 -0.000000012 0.000000197 0.000000105 18 6 -0.000000213 -0.000000031 -0.000000020 19 6 -0.000000358 -0.000001801 -0.000000948 20 6 -0.000000255 -0.000000528 -0.000000436 21 6 -0.000000060 -0.000000684 -0.000000261 22 6 -0.000000349 -0.000001033 -0.000000538 23 6 -0.000000248 -0.000001400 -0.000000753 24 6 -0.000000499 -0.000001141 -0.000000855 25 6 -0.000000501 -0.000000742 -0.000000561 26 6 0.000000202 0.000000559 0.000000203 27 6 -0.000000263 0.000000354 0.000000141 28 6 -0.000000186 0.000000607 -0.000000060 29 6 0.000000004 0.000000930 0.000000436 30 6 0.000000077 0.000001148 0.000000572 31 6 0.000000275 0.000000938 0.000000294 32 1 0.000000993 -0.000001209 0.000000183 33 1 0.000000946 0.000000230 0.000000646 34 1 -0.000000166 -0.000000146 -0.000000080 35 1 0.000000011 0.000000924 0.000000418 36 1 -0.000000077 0.000000230 0.000000069 37 1 0.000000059 -0.000000517 -0.000000149 38 1 -0.000000061 -0.000001254 -0.000000516 39 1 -0.000000624 -0.000001344 -0.000000958 40 1 -0.000000497 -0.000000610 -0.000000601 41 1 -0.000000305 0.000000064 -0.000000118 42 1 -0.000000052 0.000001099 0.000000391 43 1 0.000000269 0.000001447 0.000000749 44 1 0.000000660 0.000000438 0.000000638 45 1 0.000000500 0.000000024 0.000000331 46 1 -0.000000753 0.000000593 -0.000000241 47 1 -0.000000749 0.000001079 -0.000000053 48 1 -0.000000655 0.000001022 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000065 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 19 118 DE= 1.91D-11 DEPred=-2.49D-11 R=-7.67D-01 Trust test=-7.67D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00280 0.00318 0.00344 0.00506 0.00753 Eigenvalues --- 0.00856 0.01047 0.01285 0.01588 0.01663 Eigenvalues --- 0.01855 0.01989 0.02125 0.02137 0.02148 Eigenvalues --- 0.02179 0.02191 0.02220 0.02232 0.02238 Eigenvalues --- 0.02244 0.02248 0.02265 0.02278 0.02291 Eigenvalues --- 0.02301 0.02317 0.02347 0.02365 0.02474 Eigenvalues --- 0.02531 0.02944 0.02998 0.03481 0.04410 Eigenvalues --- 0.04900 0.05103 0.05233 0.05525 0.05572 Eigenvalues --- 0.05625 0.05994 0.06763 0.07219 0.07377 Eigenvalues --- 0.07762 0.08534 0.08725 0.09624 0.12848 Eigenvalues --- 0.15306 0.15770 0.15848 0.15979 0.15982 Eigenvalues --- 0.15999 0.16002 0.16004 0.16011 0.16023 Eigenvalues --- 0.16042 0.16100 0.16311 0.17503 0.17811 Eigenvalues --- 0.19241 0.19803 0.21521 0.22023 0.22261 Eigenvalues --- 0.22807 0.23134 0.23434 0.23519 0.23715 Eigenvalues --- 0.24177 0.24599 0.24980 0.25003 0.25092 Eigenvalues --- 0.25314 0.25779 0.25961 0.26941 0.27982 Eigenvalues --- 0.28442 0.29600 0.29801 0.30641 0.31636 Eigenvalues --- 0.33184 0.33913 0.34474 0.34586 0.34717 Eigenvalues --- 0.34760 0.35082 0.35165 0.35419 0.35508 Eigenvalues --- 0.35545 0.35578 0.35610 0.35651 0.35758 Eigenvalues --- 0.36004 0.36081 0.36193 0.36625 0.37910 Eigenvalues --- 0.40182 0.40828 0.41121 0.42797 0.42899 Eigenvalues --- 0.43631 0.45472 0.46117 0.46246 0.47070 Eigenvalues --- 0.47222 0.47461 0.47648 0.48139 0.48376 Eigenvalues --- 0.48723 0.50184 0.51268 0.51608 0.52522 Eigenvalues --- 0.52885 0.53999 0.55887 0.57248 0.60250 Eigenvalues --- 0.67184 0.70687 1.30875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.78828219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79716136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 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 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.431358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926450 6.673801 2 9 0 -1.988851 10.819392 2.821664 3 9 0 2.368159 9.375478 -0.054386 4 8 0 1.084421 8.418276 4.470439 5 7 0 1.125776 11.197766 5.089101 6 7 0 2.143745 10.918700 5.934755 7 7 0 2.701413 12.623973 4.566408 8 7 0 -0.492433 7.381500 6.490009 9 7 0 3.769456 4.254632 11.989869 10 6 0 3.060355 11.797209 5.582684 11 6 0 1.479429 12.213740 4.284224 12 6 0 -0.101778 10.427967 5.116085 13 6 0 -0.055046 9.191347 4.179926 14 6 0 -1.351266 8.339412 4.374022 15 6 0 -1.369226 7.118136 3.444046 16 6 0 -1.478478 7.879646 5.803465 17 6 0 -2.193899 7.228584 8.034231 18 6 0 -0.874595 7.012633 7.765506 19 6 0 2.985446 4.722390 11.278439 20 6 0 0.120966 6.429657 8.682227 21 6 0 -0.114474 6.371221 10.060159 22 6 0 0.818237 5.809906 10.914100 23 6 0 2.013886 5.301693 10.397125 24 6 0 2.264367 5.361654 9.023627 25 6 0 1.322396 5.922146 8.177883 26 6 0 0.070076 9.649266 2.730205 27 6 0 1.179245 9.294622 1.966537 28 6 0 1.283839 9.733943 0.658681 29 6 0 0.321198 10.524494 0.058037 30 6 0 -0.790603 10.885531 0.808421 31 6 0 -0.892528 10.445714 2.114773 32 1 0 4.019152 11.848648 6.079440 33 1 0 0.823837 12.619206 3.527254 34 1 0 0.912128 7.972869 5.323131 35 1 0 -2.207678 8.975049 4.140851 36 1 0 -2.744169 7.002772 8.934837 37 1 0 -1.027543 6.781990 10.475308 38 1 0 0.628912 5.770720 11.980351 39 1 0 3.191595 4.967416 8.624412 40 1 0 1.511107 5.963248 7.112423 41 1 0 1.954129 8.677048 2.399305 42 1 0 0.441637 10.846921 -0.968928 43 1 0 -1.578958 11.502554 0.394460 44 1 0 -0.929818 11.080973 4.841721 45 1 0 -0.239750 10.104718 6.147102 46 1 0 -0.487243 6.499173 3.616937 47 1 0 -2.260338 6.514490 3.627484 48 1 0 -1.377472 7.428135 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918001 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647684 4.234244 4.799819 0.000000 5 N 5.482223 3.871090 5.596402 2.847809 0.000000 6 N 5.977733 5.174896 6.188838 3.085208 1.352505 7 N 7.665831 5.319701 5.658225 4.506857 2.188586 8 N 2.551354 5.245486 7.415393 2.764062 4.375504 9 N 9.341984 12.661365 13.162476 9.004841 10.139860 10 C 7.255104 5.837280 6.174178 4.069225 2.084599 11 C 6.630287 4.014007 5.260144 3.820505 1.343540 12 C 4.117940 2.996435 5.825984 2.421318 1.449209 13 C 4.045214 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994434 5.875233 2.438870 3.849320 15 C 3.697735 3.804023 5.594879 2.960445 5.057136 16 C 1.734535 4.218261 7.165791 2.938628 4.278128 17 C 1.718370 6.332993 9.531383 4.986317 5.953859 18 C 2.540022 6.338340 8.789153 4.083019 5.355368 19 C 8.187359 11.551368 12.266426 7.976360 9.148594 20 C 3.984786 7.620191 9.489792 4.756260 6.054343 21 C 4.699643 8.700306 10.839421 6.072293 7.038833 22 C 6.072252 9.922813 11.637150 6.956667 7.940669 23 C 6.758154 10.190904 11.222982 6.760370 7.982953 24 C 6.291547 9.291991 9.926322 5.609521 7.130013 25 C 4.977345 7.977246 8.988291 4.475761 6.116486 26 C 5.273667 2.369966 3.620786 2.360646 3.012764 27 C 6.427592 3.618425 2.346101 2.654524 3.657215 28 C 7.590324 4.070281 1.346371 4.037356 4.668659 29 C 7.836050 3.613990 2.350091 4.948531 5.139285 30 C 6.924167 2.343784 3.605895 4.797233 4.700449 31 C 5.610805 1.356928 4.059894 3.683476 3.672296 32 H 8.043554 6.911481 6.816610 4.792596 3.126666 33 H 6.810111 3.412975 5.072952 4.313388 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240429 35 H 2.847627 2.278101 6.220824 3.355077 4.117228 36 H 2.453610 7.246239 10.609984 6.049182 6.882160 37 H 4.423348 8.706492 11.363602 6.572387 7.290205 38 H 6.768852 10.780692 12.682830 7.975952 8.785729 39 H 7.115208 9.734193 9.768858 5.796904 7.455420 40 H 4.919324 7.364948 7.983796 3.631708 5.625166 41 H 6.569766 4.507229 2.584536 2.261184 3.778252 42 H 8.867650 4.502956 2.590949 5.991511 6.106624 43 H 7.360455 2.554612 4.506179 5.763676 5.426614 44 H 4.183669 2.295780 6.144691 3.359310 2.073717 45 H 3.538495 3.824742 6.766938 2.721896 2.044207 46 H 4.193569 4.642367 5.468553 2.623271 5.181301 47 H 3.433496 4.388079 6.569963 3.939846 5.961138 48 H 4.592875 3.471896 4.882127 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446294 6.433073 0.000000 9 N 9.149707 11.238076 7.628202 0.000000 10 C 1.317537 1.358380 5.739689 9.921960 0.000000 11 C 2.200613 1.319532 5.666063 11.312320 2.087780 12 C 2.439962 3.603119 3.364705 10.017256 3.477301 13 C 3.301191 4.419317 2.967042 9.999659 4.296973 14 C 4.615595 5.900736 2.476407 10.045314 5.734076 15 C 5.743596 6.938591 3.180569 10.374816 6.788865 16 C 4.730073 6.442860 1.300684 8.885558 5.999754 17 C 6.069589 8.068463 2.302822 7.749391 7.381707 18 C 5.264920 7.383035 1.381667 6.857042 6.568159 19 C 8.225428 10.371453 6.488109 1.157412 9.082967 20 C 5.638417 7.871990 2.467404 5.383559 6.859868 21 C 6.542024 8.786776 3.729542 4.825830 7.718074 22 C 7.256075 9.501108 4.874458 3.505118 8.324594 23 C 7.174983 9.385400 5.086530 2.591370 8.152648 24 C 6.358965 8.532238 4.254285 3.505622 7.340984 25 C 5.538212 7.736855 2.876149 4.827002 6.653715 26 C 4.022525 4.375438 4.426659 11.337057 4.657474 27 C 4.394843 4.490089 5.188096 11.514246 4.783099 28 C 5.475403 5.062817 6.534027 12.829534 5.626622 29 C 6.165460 5.513497 7.204906 13.912953 6.296389 30 C 5.906844 5.416533 6.681885 13.776347 6.201180 31 C 4.902544 4.865361 5.356508 12.553131 5.429386 32 H 2.098305 2.151006 6.362262 9.626245 1.081065 33 H 3.229542 2.145963 6.159874 12.258002 3.146822 34 H 3.250983 5.040530 1.919404 8.150766 4.394067 35 H 5.092226 6.131470 3.316626 10.936889 6.147816 36 H 6.944544 8.963004 3.345285 7.701480 8.241119 37 H 6.912746 9.107633 4.065509 5.629621 8.111787 38 H 8.083666 10.306740 5.830599 3.487353 9.119245 39 H 6.614380 8.679316 4.894439 3.488307 7.477659 40 H 5.132606 7.229404 2.532392 5.639946 6.226987 41 H 4.190509 4.564316 4.939430 10.715974 4.592716 42 H 7.110778 6.237343 8.277522 14.915196 7.119295 43 H 6.700319 6.081473 7.437697 14.683031 6.966184 44 H 3.266167 3.955058 4.073606 10.944319 4.121105 45 H 2.527590 4.182785 2.756329 9.188861 3.751505 46 H 5.641507 6.970093 3.005507 9.657300 6.672241 47 H 6.642027 7.926307 3.474370 10.554376 7.748529 48 H 6.090402 6.952471 4.187070 11.338852 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391217 1.551710 0.000000 14 C 4.799095 2.544394 1.563218 0.000000 15 C 5.897959 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976867 2.526380 1.506942 2.481671 17 C 7.239314 4.809220 4.825225 3.916772 4.664985 18 C 6.686723 4.391034 4.274908 3.672836 4.350955 19 C 10.358931 8.947578 8.922166 8.919691 9.277956 20 C 7.392122 5.362226 5.284754 4.937131 5.489373 21 C 8.368810 6.395406 6.521793 6.142929 6.775340 22 C 9.241294 7.469263 7.585899 7.340147 7.892919 23 C 9.242813 7.657944 7.619938 7.538551 7.942935 24 C 8.368342 6.821660 6.596034 6.599899 6.886214 25 C 7.400635 5.630746 5.344968 5.240324 5.575341 26 C 3.313273 2.515617 1.525463 2.537334 2.997963 27 C 3.739390 3.584011 2.536381 3.621035 3.662626 28 C 4.396841 4.719115 3.806072 4.763638 4.651823 29 C 4.696351 5.076620 4.348426 5.118540 5.091745 30 C 4.358715 4.386321 3.844262 4.417078 4.634069 31 C 3.668599 3.103784 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221924 6.638115 7.639219 33 H 1.080373 2.860538 3.598421 4.874908 5.922687 34 H 4.402971 2.664279 1.930553 2.481555 3.076704 35 H 4.909627 2.738041 2.163824 1.091717 2.153292 36 H 8.162179 5.770360 5.884762 4.952557 5.661498 37 H 8.609201 6.547630 6.810476 6.305240 7.047581 38 H 10.073046 8.327185 8.544889 8.268949 8.869983 39 H 8.618466 7.278205 6.937991 7.076281 7.229306 40 H 6.860639 5.149804 4.633897 4.619326 4.804901 41 H 4.035648 3.830582 2.733478 3.865119 3.816593 42 H 5.526375 6.123577 5.431235 6.168405 6.054535 43 H 4.998978 5.062661 4.689748 5.088637 5.344818 44 H 2.720006 1.089653 2.184922 2.812920 4.225003 45 H 3.297555 1.089277 2.176728 2.737807 4.183528 46 H 6.080243 4.222730 2.784161 2.169376 1.091283 47 H 6.848257 4.710692 3.511989 2.171191 1.091842 48 H 5.884085 4.244455 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254437 5.761813 10.288138 6.767203 27 C 4.877260 7.243170 6.561537 10.529918 7.377565 28 C 6.126794 8.530546 7.910204 11.865512 8.754877 29 C 6.576017 8.989350 8.553840 12.909688 9.549055 30 C 5.870177 8.219175 7.962878 12.722583 9.092997 31 C 4.531500 6.861740 6.611894 11.479019 7.764492 32 H 6.786242 7.985499 7.083686 8.881536 7.164902 33 H 5.739793 7.647116 7.230568 11.274445 8.085685 34 H 2.440166 4.189442 3.174843 7.094360 3.780339 35 H 2.120359 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205162 6.597051 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899689 7.145388 6.290316 9.774556 6.919998 42 H 7.639167 10.054615 9.629360 13.927628 10.618844 43 H 6.510982 8.775595 8.659551 13.611223 9.864639 44 H 3.387399 5.160516 5.010285 9.858611 6.122776 45 H 2.569723 3.956273 3.547287 8.105674 4.479179 46 H 2.769324 4.791367 4.198132 8.597391 5.102148 47 H 2.685116 4.464725 4.392227 9.448120 5.588223 48 H 3.436938 5.698738 5.407188 10.257761 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070643 9.025600 7.925004 6.718402 27 C 8.702108 9.608977 9.365624 8.151579 7.069292 28 C 10.082210 10.990380 10.724509 9.489502 8.430283 29 C 10.838908 11.846033 11.706391 10.526758 9.387007 30 C 10.316531 11.422569 11.444984 10.360293 9.132849 31 C 8.963036 10.091857 10.173768 9.140345 7.882249 32 H 7.933170 8.371749 8.094820 7.336797 6.841007 33 H 9.088267 10.046496 10.107291 9.217228 8.168691 34 H 5.104764 5.995511 5.839046 4.726590 3.538840 35 H 6.797031 8.065432 8.393814 7.543030 6.170840 36 H 2.929249 4.246310 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263452 9.056074 8.681113 7.414157 6.432770 42 H 11.915616 12.911998 12.743967 11.543901 10.425607 43 H 11.040880 12.199000 12.304979 11.266956 10.007021 44 H 7.076627 8.228829 8.539788 7.771857 6.543389 45 H 5.409871 6.503000 6.797839 6.086185 4.904924 46 H 6.455264 7.444996 7.325337 6.172326 4.940646 47 H 6.782667 7.941589 8.097401 7.135849 5.821768 48 H 7.837335 8.942426 8.944948 7.838034 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383630 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625820 5.612850 6.429505 7.189266 7.200346 33 H 3.166068 3.689852 4.094514 4.083617 3.606120 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762726 4.037452 4.989200 5.046322 4.094281 36 H 7.308992 8.318831 9.600984 10.029785 9.215795 37 H 8.331426 9.142342 10.508219 11.151008 10.504471 38 H 10.045926 10.630015 12.013171 12.838794 12.368846 39 H 8.148943 8.191554 9.476928 10.606746 10.581668 40 H 5.904840 6.139081 7.478006 8.484410 8.322691 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920628 4.975775 4.040431 45 H 3.461014 4.488533 5.708026 6.129241 5.423526 46 H 3.319636 3.649046 4.727763 5.433466 5.217272 47 H 4.007837 4.724257 5.633814 5.956964 5.404927 48 H 2.671947 3.194772 3.927327 4.236444 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466174 0.000000 33 H 3.108871 4.161424 0.000000 34 H 4.434559 5.024665 4.982110 0.000000 35 H 2.827980 7.126648 4.779798 3.483582 0.000000 36 H 7.861024 8.796494 8.574203 5.230106 5.211526 37 H 9.129055 8.394272 9.261542 5.632534 6.806436 38 H 11.022703 9.124455 10.880929 7.017709 8.931502 39 H 9.437542 7.383297 9.494060 5.012700 8.081806 40 H 7.130671 6.480376 7.591281 2.756613 5.632987 41 H 3.363420 5.278897 4.253285 3.182828 4.521330 42 H 3.383811 7.967532 4.847960 6.933365 6.052489 43 H 2.132504 7.986088 4.103015 6.554082 4.562786 44 H 2.800212 5.158834 2.677553 3.644837 2.561066 45 H 4.099034 4.602621 3.783844 2.559401 3.028851 46 H 4.242161 7.415416 6.259535 2.653511 3.060121 47 H 4.428738 8.596355 6.840303 3.881576 2.514094 48 H 3.069375 7.887894 5.750532 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814955 10.099475 7.351506 5.456598 42 H 11.091050 12.233262 13.909950 11.582876 9.502750 43 H 9.723363 11.145011 13.113408 11.541157 9.239233 44 H 6.056170 7.087179 9.032634 8.286759 6.107808 45 H 4.864735 5.513121 7.318805 6.656054 4.598817 46 H 5.798912 6.885431 8.468952 6.399604 4.061901 47 H 5.351683 6.963048 8.869687 7.555547 5.164539 48 H 6.691899 8.110852 9.929637 8.105681 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974890 4.514115 0.000000 45 H 4.571360 7.187005 6.069622 1.770110 0.000000 46 H 3.490855 6.387166 6.050621 4.763282 4.411682 47 H 4.893548 6.870053 5.983101 4.908913 4.829181 48 H 3.557998 5.131489 4.544766 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4488579103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1410 187. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000093 0.000000767 0.000000244 2 9 0.000000498 0.000001074 0.000000614 3 9 -0.000000275 0.000000374 -0.000000162 4 8 -0.000000105 -0.000000110 -0.000000028 5 7 0.000000683 0.000000113 0.000000211 6 7 0.000000935 -0.000000541 0.000000446 7 7 0.000001012 -0.000000438 0.000000396 8 7 -0.000000209 0.000000057 -0.000000106 9 7 -0.000000540 -0.000002084 -0.000001213 10 6 0.000000873 -0.000001039 0.000000328 11 6 0.000000945 -0.000000131 0.000000469 12 6 0.000000318 -0.000000191 0.000000329 13 6 0.000000004 0.000000638 -0.000000010 14 6 -0.000000182 0.000000570 0.000000280 15 6 -0.000000553 0.000000910 -0.000000026 16 6 -0.000000282 0.000000468 -0.000000080 17 6 -0.000000062 0.000000299 -0.000000023 18 6 -0.000000191 -0.000000149 0.000000077 19 6 -0.000000220 -0.000001910 -0.000000779 20 6 -0.000000211 -0.000000490 -0.000000330 21 6 -0.000000067 -0.000000667 -0.000000445 22 6 -0.000000076 -0.000001094 -0.000000542 23 6 -0.000000550 -0.000001246 -0.000000815 24 6 -0.000000513 -0.000001197 -0.000000832 25 6 -0.000000460 -0.000000777 -0.000000523 26 6 -0.000000009 0.000000524 0.000000236 27 6 -0.000000147 0.000000403 -0.000000001 28 6 -0.000000317 0.000000552 0.000000360 29 6 0.000000004 0.000000979 0.000000231 30 6 0.000000160 0.000001150 0.000000496 31 6 0.000000021 0.000000926 0.000000767 32 1 0.000001003 -0.000001112 0.000000151 33 1 0.000000958 0.000000185 0.000000694 34 1 -0.000000147 -0.000000177 -0.000000164 35 1 -0.000000037 0.000000970 0.000000348 36 1 -0.000000009 0.000000278 0.000000090 37 1 0.000000079 -0.000000456 -0.000000143 38 1 -0.000000013 -0.000001202 -0.000000515 39 1 -0.000000668 -0.000001419 -0.000000943 40 1 -0.000000563 -0.000000655 -0.000000606 41 1 -0.000000310 0.000000104 -0.000000203 42 1 -0.000000087 0.000001114 0.000000394 43 1 0.000000255 0.000001443 0.000000723 44 1 0.000000657 0.000000503 0.000000555 45 1 0.000000577 0.000000075 0.000000373 46 1 -0.000000814 0.000000546 -0.000000279 47 1 -0.000000803 0.000001040 -0.000000063 48 1 -0.000000657 0.000001024 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000076 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 37 51 102 119 DE= -9.55D-12 DEPred=-1.43D-11 R= 6.67D-01 Trust test= 6.67D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00279 0.00332 0.00349 0.00512 0.00804 Eigenvalues --- 0.00853 0.01060 0.01310 0.01605 0.01664 Eigenvalues --- 0.01855 0.01988 0.02125 0.02134 0.02149 Eigenvalues --- 0.02179 0.02191 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02276 0.02290 Eigenvalues --- 0.02300 0.02315 0.02351 0.02374 0.02476 Eigenvalues --- 0.02530 0.02920 0.02991 0.03469 0.04411 Eigenvalues --- 0.04899 0.05120 0.05234 0.05518 0.05568 Eigenvalues --- 0.05624 0.05995 0.06762 0.07235 0.07379 Eigenvalues --- 0.07723 0.08531 0.08680 0.09630 0.12843 Eigenvalues --- 0.15305 0.15767 0.15847 0.15975 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16022 Eigenvalues --- 0.16040 0.16099 0.16309 0.17500 0.17810 Eigenvalues --- 0.19231 0.19798 0.21541 0.22023 0.22264 Eigenvalues --- 0.22885 0.23146 0.23435 0.23521 0.23718 Eigenvalues --- 0.24175 0.24603 0.24980 0.25004 0.25087 Eigenvalues --- 0.25300 0.25777 0.25952 0.26879 0.28003 Eigenvalues --- 0.28441 0.29594 0.29792 0.30639 0.31637 Eigenvalues --- 0.33183 0.33864 0.34472 0.34586 0.34716 Eigenvalues --- 0.34762 0.35076 0.35167 0.35401 0.35509 Eigenvalues --- 0.35544 0.35579 0.35609 0.35648 0.35748 Eigenvalues --- 0.36001 0.36075 0.36171 0.36630 0.37912 Eigenvalues --- 0.40131 0.40772 0.41190 0.42798 0.42913 Eigenvalues --- 0.43623 0.45480 0.46117 0.46301 0.47070 Eigenvalues --- 0.47203 0.47460 0.47639 0.48134 0.48370 Eigenvalues --- 0.48728 0.50181 0.51244 0.51505 0.52512 Eigenvalues --- 0.52887 0.54007 0.55886 0.56861 0.60253 Eigenvalues --- 0.67122 0.70036 1.30931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.11041454D-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= 2.79121631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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=-2.413048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978115 7.926474 6.673808 2 9 0 -1.988858 10.819379 2.821656 3 9 0 2.368172 9.375493 -0.054378 4 8 0 1.084425 8.418287 4.470445 5 7 0 1.125760 11.197775 5.089105 6 7 0 2.143719 10.918722 5.934776 7 7 0 2.701403 12.623978 4.566414 8 7 0 -0.492432 7.381493 6.490005 9 7 0 3.769452 4.254604 11.989856 10 6 0 3.060333 11.797227 5.582705 11 6 0 1.479422 12.213739 4.284219 12 6 0 -0.101791 10.427971 5.116082 13 6 0 -0.055047 9.191350 4.179926 14 6 0 -1.351262 8.339406 4.374019 15 6 0 -1.369209 7.118127 3.444048 16 6 0 -1.478476 7.879646 5.803464 17 6 0 -2.193890 7.228608 8.034239 18 6 0 -0.874591 7.012640 7.765507 19 6 0 2.985443 4.722368 11.278428 20 6 0 0.120969 6.429656 8.682226 21 6 0 -0.114452 6.371255 10.060162 22 6 0 0.818258 5.809934 10.914100 23 6 0 2.013884 5.301678 10.397118 24 6 0 2.264347 5.361605 9.023614 25 6 0 1.322378 5.922104 8.177873 26 6 0 0.070077 9.649267 2.730205 27 6 0 1.179251 9.294630 1.966541 28 6 0 1.283846 9.733951 0.658685 29 6 0 0.321202 10.524495 0.058037 30 6 0 -0.790604 10.885524 0.808416 31 6 0 -0.892531 10.445707 2.114769 32 1 0 4.019122 11.848675 6.079473 33 1 0 0.823840 12.619193 3.527235 34 1 0 0.912129 7.972873 5.323133 35 1 0 -2.207678 8.975036 4.140842 36 1 0 -2.744157 7.002808 8.934849 37 1 0 -1.027504 6.782058 10.475316 38 1 0 0.628948 5.770775 11.980355 39 1 0 3.191558 4.967333 8.624393 40 1 0 1.511073 5.963180 7.112409 41 1 0 1.954138 8.677062 2.399312 42 1 0 0.441642 10.846921 -0.968928 43 1 0 -1.578962 11.502541 0.394453 44 1 0 -0.929832 11.080973 4.841712 45 1 0 -0.239767 10.104724 6.147100 46 1 0 -0.487224 6.499169 3.616946 47 1 0 -2.260318 6.514476 3.627482 48 1 0 -1.377451 7.428123 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917988 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482197 3.871092 5.596402 2.847806 0.000000 6 N 5.977700 5.174900 6.188853 3.085214 1.352506 7 N 7.665805 5.319709 5.658216 4.506845 2.188586 8 N 2.551354 5.245488 7.415393 2.764063 4.375509 9 N 9.341984 12.661370 13.162472 9.004841 10.139877 10 C 7.255073 5.837286 6.174188 4.069222 2.084599 11 C 6.630265 4.014013 5.260128 3.820491 1.343540 12 C 4.117917 2.996434 5.825983 2.421318 1.449210 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438871 3.849320 15 C 3.697750 3.804025 5.594882 2.960444 5.057136 16 C 1.734534 4.218257 7.165791 2.938627 4.278123 17 C 1.718370 6.332984 9.531382 4.986312 5.953838 18 C 2.540022 6.338337 8.789152 4.083016 5.355361 19 C 8.187359 11.551373 12.266422 7.976360 9.148609 20 C 3.984786 7.620191 9.489791 4.756258 6.054344 21 C 4.699645 8.700297 10.839409 6.072279 7.038809 22 C 6.072254 9.922807 11.637138 6.956655 7.940653 23 C 6.758154 10.190907 11.222979 6.760369 7.982965 24 C 6.291545 9.292004 9.926330 5.609534 7.130051 25 C 4.977343 7.977258 8.988300 4.475776 6.116523 26 C 5.273660 2.369966 3.620786 2.360646 3.012766 27 C 6.427589 3.618425 2.346101 2.654525 3.657216 28 C 7.590322 4.070281 1.346371 4.037357 4.668660 29 C 7.836047 3.613990 2.350091 4.948532 5.139287 30 C 6.924160 2.343784 3.605895 4.797233 4.700452 31 C 5.610796 1.356928 4.059894 3.683476 3.672299 32 H 8.043521 6.911487 6.816627 4.792596 3.126666 33 H 6.810095 3.412982 5.072918 4.313370 2.133313 34 H 4.118309 4.772390 5.745001 0.977321 3.240432 35 H 2.847625 2.278099 6.220823 3.355078 4.117230 36 H 2.453610 7.246228 10.609984 6.049175 6.882134 37 H 4.423351 8.706473 11.363582 6.572363 7.290156 38 H 6.768854 10.780681 12.682812 7.975934 8.785698 39 H 7.115206 9.734213 9.768875 5.796928 7.455481 40 H 4.919319 7.364968 7.983818 3.631743 5.625230 41 H 6.569765 4.507229 2.584536 2.261186 3.778252 42 H 8.867647 4.502956 2.590950 5.991512 6.106626 43 H 7.360447 2.554612 4.506179 5.763677 5.426617 44 H 4.183647 2.295777 6.144688 3.359310 2.073718 45 H 3.538466 3.824739 6.766938 2.721896 2.044206 46 H 4.193583 4.642370 5.468560 2.623272 5.181300 47 H 3.433522 4.388079 6.569965 3.939847 5.961138 48 H 4.592889 3.471899 4.882128 3.367056 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446298 6.433073 0.000000 9 N 9.149725 11.238089 7.628201 0.000000 10 C 1.317537 1.358380 5.739689 9.921975 0.000000 11 C 2.200613 1.319532 5.666066 11.312334 2.087780 12 C 2.439962 3.603120 3.364713 10.017273 3.477301 13 C 3.301195 4.419312 2.967045 9.999663 4.296973 14 C 4.615596 5.900734 2.476405 10.045312 5.734075 15 C 5.743598 6.938586 3.180560 10.374798 6.788864 16 C 4.730066 6.442853 1.300684 8.885557 5.999746 17 C 6.069559 8.068439 2.302822 7.749391 7.381677 18 C 5.264908 7.383024 1.381667 6.857042 6.568144 19 C 8.225444 10.371464 6.488109 1.157412 9.082979 20 C 5.638414 7.871986 2.467404 5.383559 6.859861 21 C 6.541987 8.786742 3.729540 4.825831 7.718033 22 C 7.256048 9.501082 4.874456 3.505118 8.324563 23 C 7.174994 9.385407 5.086529 2.591370 8.152654 24 C 6.359011 8.532275 4.254286 3.505622 7.341027 25 C 5.538256 7.736889 2.876151 4.827002 6.653754 26 C 4.022535 4.375436 4.426660 11.337059 4.657480 27 C 4.394856 4.490082 5.188096 11.514245 4.783106 28 C 5.475418 5.062811 6.534027 12.829533 5.626632 29 C 6.165473 5.513497 7.204907 13.912953 6.296400 30 C 5.906854 5.416537 6.681886 13.776350 6.201189 31 C 4.902552 4.865365 5.356508 12.553135 5.429394 32 H 2.098305 2.151006 6.362262 9.626260 1.081065 33 H 3.229542 2.145963 6.159877 12.258016 3.146822 34 H 3.250992 5.040525 1.919404 8.150768 4.394068 35 H 5.092227 6.131473 3.316627 10.936891 6.147818 36 H 6.944506 8.962974 3.345285 7.701480 8.241081 37 H 6.912680 9.107574 4.065504 5.629622 8.111718 38 H 8.083621 10.306696 5.830596 3.487353 9.119193 39 H 6.614457 8.679381 4.894442 3.488307 7.477736 40 H 5.132685 7.229468 2.532396 5.639946 6.227062 41 H 4.190524 4.564304 4.939431 10.715971 4.592721 42 H 7.110792 6.237344 8.277522 14.915195 7.119306 43 H 6.700328 6.081480 7.437698 14.683035 6.966194 44 H 3.266165 3.955062 4.073615 10.944339 4.121105 45 H 2.527584 4.182785 2.756340 9.188881 3.751502 46 H 5.641511 6.970086 3.005494 9.657277 6.672240 47 H 6.642028 7.926303 3.474360 10.554357 7.748528 48 H 6.090406 6.952466 4.187062 11.338834 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563219 0.000000 15 C 5.897953 3.918816 2.562575 1.535152 0.000000 16 C 5.462749 2.976863 2.526379 1.506942 2.481672 17 C 7.239296 4.809204 4.825218 3.916772 4.664993 18 C 6.686716 4.391032 4.274906 3.672834 4.350952 19 C 10.358943 8.947593 8.922170 8.919688 9.277940 20 C 7.392122 5.362231 5.284755 4.937129 5.489365 21 C 8.368785 6.395391 6.521782 6.142925 6.775338 22 C 9.241276 7.469255 7.585891 7.340143 7.892913 23 C 9.242822 7.657956 7.619941 7.538549 7.942921 24 C 8.368376 6.821692 6.596048 6.599898 6.886193 25 C 7.400667 5.630777 5.344983 5.240324 5.575322 26 C 3.313267 2.515617 1.525462 2.537334 2.997964 27 C 3.739376 3.584011 2.536381 3.621036 3.662627 28 C 4.396828 4.719114 3.806072 4.763639 4.651825 29 C 4.696343 5.076619 4.348426 5.118540 5.091748 30 C 4.358713 4.386320 3.844262 4.417078 4.634072 31 C 3.668598 3.103782 2.557277 3.122683 3.614830 32 H 3.131498 4.464129 5.221926 6.638115 7.639219 33 H 1.080373 2.860539 3.598411 4.874904 5.922678 34 H 4.402966 2.664283 1.930554 2.481552 3.076696 35 H 4.909629 2.738042 2.163825 1.091717 2.153292 36 H 8.162156 5.770340 5.884754 4.952557 5.661509 37 H 8.609153 6.547596 6.810455 6.305234 7.047584 38 H 10.073014 8.327166 8.544875 8.268944 8.869980 39 H 8.618522 7.278252 6.938015 7.076282 7.229280 40 H 6.860696 5.149855 4.633926 4.619328 4.804873 41 H 4.035631 3.830582 2.733478 3.865120 3.816594 42 H 5.526367 6.123576 5.431235 6.168405 6.054539 43 H 4.998980 5.062659 4.689747 5.088637 5.344821 44 H 2.720012 1.089653 2.184922 2.812921 4.225005 45 H 3.297557 1.089277 2.176728 2.737806 4.183526 46 H 6.080235 4.222730 2.784162 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884079 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161078 3.753894 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761811 10.288140 6.767203 27 C 4.877260 7.243168 6.561536 10.529917 7.377564 28 C 6.126794 8.530544 7.910202 11.865511 8.754875 29 C 6.576016 8.989347 8.553838 12.909688 9.549054 30 C 5.870176 8.219170 7.962876 12.722586 9.092997 31 C 4.531497 6.861733 6.611892 11.479022 7.764492 32 H 6.786233 7.985465 7.083670 8.881548 7.164893 33 H 5.739790 7.647103 7.230565 11.274457 8.085686 34 H 2.440164 4.189436 3.174839 7.094361 3.780338 35 H 2.120360 4.267170 4.332011 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066116 4.644115 2.673000 3.401445 39 H 6.184531 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590109 2.148096 41 H 4.899690 7.145387 6.290315 9.774554 6.919996 42 H 7.639166 10.054612 9.629358 13.927628 10.618843 43 H 6.510980 8.775589 8.659549 13.611226 9.864639 44 H 3.387399 5.160502 5.010286 9.858629 6.122783 45 H 2.569719 3.956252 3.547285 8.105694 4.479187 46 H 2.769324 4.791374 4.198127 8.597369 5.102136 47 H 2.685119 4.464740 4.392227 9.448102 5.588216 48 H 3.436939 5.698745 5.407185 10.257744 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031668 9.070634 9.025601 7.925016 6.718414 27 C 8.702096 9.608967 9.365623 8.151589 7.069304 28 C 10.082198 10.990369 10.724508 9.489512 8.430293 29 C 10.838897 11.846023 11.706391 10.526767 9.387017 30 C 10.316521 11.422561 11.444985 10.360303 9.132860 31 C 8.963026 10.091849 10.173770 9.140356 7.882261 32 H 7.933124 8.371711 8.094826 7.336845 6.841049 33 H 9.088248 10.046483 10.107301 9.217258 8.168720 34 H 5.104751 5.995501 5.839047 4.726603 3.538855 35 H 6.797030 8.065431 8.393815 7.543033 6.170843 36 H 2.929255 4.246314 5.260326 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263439 9.056063 8.681111 7.414167 6.432782 42 H 11.915605 12.911989 12.743966 11.543910 10.425617 43 H 11.040870 12.198993 12.304981 11.266967 10.007032 44 H 7.076617 8.228826 8.539804 7.771889 6.543420 45 H 5.409856 6.502994 6.797856 6.086222 4.904961 46 H 6.455258 7.444985 7.325317 6.172298 4.940620 47 H 6.782671 7.941588 8.097386 7.135821 5.821741 48 H 7.837331 8.942419 8.944933 7.838013 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612862 6.429520 7.189281 7.200359 33 H 3.166051 3.689824 4.094485 4.083594 3.606108 34 H 3.200410 3.617334 4.999664 5.880579 5.636090 35 H 2.762725 4.037451 4.989199 5.046321 4.094280 36 H 7.308986 8.318828 9.600981 10.029781 9.215789 37 H 8.331406 9.142321 10.508199 11.150989 10.504452 38 H 10.045911 10.629998 12.013154 12.838779 12.368832 39 H 8.148964 8.191573 9.476946 10.606765 10.581687 40 H 5.904864 6.139106 7.478028 8.484430 8.322711 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319640 3.649051 4.727770 5.433473 5.217278 47 H 4.007838 4.724258 5.633815 5.956966 5.404929 48 H 2.671947 3.194772 3.927328 4.236447 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434558 5.024669 4.982102 0.000000 35 H 2.827978 7.126649 4.779801 3.483581 0.000000 36 H 7.861016 8.796451 8.574187 5.230100 5.211526 37 H 9.129036 8.394193 9.261504 5.632513 6.806433 38 H 11.022689 9.124394 10.880904 7.017694 8.931500 39 H 9.437562 7.383383 9.494107 5.012722 8.081810 40 H 7.130692 6.480457 7.591329 2.756648 5.632992 41 H 3.363420 5.278908 4.253255 3.182829 4.521330 42 H 3.383811 7.967549 4.847938 6.933365 6.052487 43 H 2.132504 7.986101 4.103011 6.554081 4.562784 44 H 2.800209 5.158834 2.677562 3.644842 2.561069 45 H 4.099032 4.602616 3.783849 2.559408 3.028851 46 H 4.242166 7.415417 6.259523 2.653501 3.060122 47 H 4.428739 8.596355 6.840297 3.881569 2.514094 48 H 3.069377 7.887897 5.750521 3.754522 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708593 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744375 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814935 10.099457 7.351526 5.456624 42 H 11.091047 12.233243 13.909935 11.582893 9.502769 43 H 9.723356 11.144993 13.113396 11.541175 9.239252 44 H 6.056152 7.087151 9.032620 8.286804 6.107855 45 H 4.864710 5.513084 7.318787 6.656107 4.598875 46 H 5.798922 6.885432 8.468944 6.399570 4.061864 47 H 5.351702 6.963064 8.869692 7.555510 5.164498 48 H 6.691909 8.110854 9.929632 8.105655 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514112 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490859 6.387173 6.050626 4.763284 4.411682 47 H 4.893549 6.870055 5.983103 4.908914 4.829180 48 H 3.557996 5.131492 4.544770 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724516 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491721903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2445 2178. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000151 0.000000700 0.000000319 2 9 0.000000263 0.000001166 0.000000699 3 9 -0.000000416 0.000000397 -0.000000048 4 8 -0.000000124 -0.000000008 -0.000000150 5 7 0.000000691 -0.000000292 0.000000548 6 7 0.000000605 -0.000000654 0.000000048 7 7 0.000001190 -0.000000539 0.000000536 8 7 -0.000000252 0.000000154 -0.000000213 9 7 -0.000000513 -0.000002096 -0.000001172 10 6 0.000000927 -0.000000616 0.000000159 11 6 0.000000898 -0.000000221 0.000000590 12 6 0.000000688 0.000000386 0.000000390 13 6 -0.000000037 0.000000158 0.000000207 14 6 -0.000000152 0.000000761 0.000000093 15 6 -0.000000660 0.000000808 -0.000000051 16 6 0.000000120 0.000000343 0.000000245 17 6 -0.000000111 0.000000222 0.000000090 18 6 -0.000000174 -0.000000009 -0.000000207 19 6 -0.000000344 -0.000001822 -0.000000913 20 6 -0.000000216 -0.000000534 -0.000000345 21 6 -0.000000098 -0.000000683 -0.000000301 22 6 -0.000000263 -0.000001074 -0.000000535 23 6 -0.000000299 -0.000001370 -0.000000783 24 6 -0.000000470 -0.000001151 -0.000000799 25 6 -0.000000478 -0.000000730 -0.000000586 26 6 0.000000032 0.000000593 0.000000261 27 6 -0.000000163 0.000000347 0.000000057 28 6 -0.000000220 0.000000618 -0.000000022 29 6 -0.000000046 0.000000944 0.000000431 30 6 0.000000146 0.000001123 0.000000564 31 6 0.000000250 0.000000966 0.000000282 32 1 0.000001015 -0.000001183 0.000000174 33 1 0.000000907 0.000000246 0.000000631 34 1 -0.000000172 -0.000000157 -0.000000117 35 1 -0.000000020 0.000000939 0.000000383 36 1 -0.000000064 0.000000246 0.000000078 37 1 0.000000063 -0.000000531 -0.000000157 38 1 -0.000000057 -0.000001264 -0.000000506 39 1 -0.000000634 -0.000001336 -0.000000946 40 1 -0.000000517 -0.000000599 -0.000000584 41 1 -0.000000297 0.000000057 -0.000000136 42 1 -0.000000064 0.000001096 0.000000409 43 1 0.000000290 0.000001433 0.000000753 44 1 0.000000634 0.000000469 0.000000596 45 1 0.000000502 0.000000025 0.000000347 46 1 -0.000000773 0.000000573 -0.000000251 47 1 -0.000000776 0.000001069 -0.000000055 48 1 -0.000000659 0.000001034 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000061 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 120 DE= -1.82D-12 DEPred=-2.41D-11 R= 7.54D-02 Trust test= 7.54D-02 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00279 0.00332 0.00349 0.00512 0.00804 Eigenvalues --- 0.00853 0.01060 0.01310 0.01605 0.01664 Eigenvalues --- 0.01855 0.01988 0.02125 0.02134 0.02149 Eigenvalues --- 0.02179 0.02191 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02276 0.02290 Eigenvalues --- 0.02300 0.02315 0.02351 0.02374 0.02476 Eigenvalues --- 0.02530 0.02920 0.02991 0.03469 0.04411 Eigenvalues --- 0.04899 0.05120 0.05234 0.05518 0.05568 Eigenvalues --- 0.05624 0.05995 0.06762 0.07235 0.07379 Eigenvalues --- 0.07723 0.08531 0.08680 0.09630 0.12843 Eigenvalues --- 0.15305 0.15767 0.15847 0.15975 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16022 Eigenvalues --- 0.16040 0.16099 0.16309 0.17500 0.17810 Eigenvalues --- 0.19231 0.19798 0.21541 0.22023 0.22264 Eigenvalues --- 0.22885 0.23146 0.23435 0.23521 0.23718 Eigenvalues --- 0.24175 0.24603 0.24980 0.25004 0.25087 Eigenvalues --- 0.25300 0.25777 0.25952 0.26879 0.28003 Eigenvalues --- 0.28441 0.29594 0.29792 0.30639 0.31637 Eigenvalues --- 0.33183 0.33864 0.34472 0.34586 0.34716 Eigenvalues --- 0.34762 0.35076 0.35167 0.35401 0.35509 Eigenvalues --- 0.35544 0.35579 0.35609 0.35648 0.35748 Eigenvalues --- 0.36001 0.36075 0.36171 0.36630 0.37912 Eigenvalues --- 0.40131 0.40772 0.41190 0.42798 0.42913 Eigenvalues --- 0.43623 0.45480 0.46117 0.46301 0.47070 Eigenvalues --- 0.47203 0.47460 0.47639 0.48134 0.48370 Eigenvalues --- 0.48728 0.50181 0.51244 0.51505 0.52512 Eigenvalues --- 0.52887 0.54007 0.55886 0.56861 0.60253 Eigenvalues --- 0.67122 0.70036 1.30931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-7.45794772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79121631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27171 0.00000 0.00000 -0.00001 -0.00001 1.27170 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 0.00000 0.00000 0.00000 3.11833 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 -0.00000 -0.00000 -3.11622 D13 0.03449 0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 0.00000 0.00000 0.00001 0.00001 -1.55880 D15 2.58203 0.00000 0.00000 0.00001 0.00001 2.58204 D16 0.54244 0.00000 0.00000 0.00001 0.00001 0.54245 D17 1.55322 0.00000 0.00000 0.00001 0.00001 1.55323 D18 -0.58912 0.00000 0.00000 0.00001 0.00001 -0.58910 D19 -2.62871 -0.00000 0.00000 0.00001 0.00001 -2.62869 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01304 0.00000 0.00000 0.00000 0.00000 0.01304 D29 -3.14055 0.00000 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-0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.695311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978124 7.926449 6.673799 2 9 0 -1.988851 10.819392 2.821665 3 9 0 2.368160 9.375482 -0.054386 4 8 0 1.084421 8.418275 4.470439 5 7 0 1.125774 11.197765 5.089103 6 7 0 2.143743 10.918699 5.934758 7 7 0 2.701413 12.623971 4.566411 8 7 0 -0.492433 7.381498 6.490008 9 7 0 3.769458 4.254636 11.989869 10 6 0 3.060353 11.797207 5.582688 11 6 0 1.479428 12.213738 4.284226 12 6 0 -0.101779 10.427965 5.116085 13 6 0 -0.055047 9.191346 4.179925 14 6 0 -1.351266 8.339410 4.374021 15 6 0 -1.369225 7.118134 3.444044 16 6 0 -1.478479 7.879644 5.803463 17 6 0 -2.193899 7.228583 8.034230 18 6 0 -0.874595 7.012632 7.765505 19 6 0 2.985447 4.722393 11.278439 20 6 0 0.120966 6.429657 8.682226 21 6 0 -0.114470 6.371229 10.060159 22 6 0 0.818242 5.809916 10.914101 23 6 0 2.013886 5.301695 10.397125 24 6 0 2.264364 5.361648 9.023625 25 6 0 1.322392 5.922139 8.177881 26 6 0 0.070076 9.649266 2.730205 27 6 0 1.179245 9.294623 1.966537 28 6 0 1.283839 9.733946 0.658682 29 6 0 0.321199 10.524498 0.058038 30 6 0 -0.790602 10.885534 0.808422 31 6 0 -0.892528 10.445715 2.114774 32 1 0 4.019149 11.848647 6.079445 33 1 0 0.823838 12.619203 3.527254 34 1 0 0.912128 7.972866 5.323130 35 1 0 -2.207679 8.975047 4.140850 36 1 0 -2.744168 7.002772 8.934836 37 1 0 -1.027536 6.782005 10.475309 38 1 0 0.628919 5.770736 11.980352 39 1 0 3.191589 4.967403 8.624410 40 1 0 1.511101 5.963234 7.112420 41 1 0 1.954130 8.677049 2.399304 42 1 0 0.441638 10.846926 -0.968926 43 1 0 -1.578957 11.502557 0.394462 44 1 0 -0.929819 11.080971 4.841721 45 1 0 -0.239752 10.104715 6.147103 46 1 0 -0.487243 6.499172 3.616935 47 1 0 -2.260337 6.514489 3.627480 48 1 0 -1.377470 7.428135 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918000 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647683 4.234244 4.799820 0.000000 5 N 5.482221 3.871089 5.596402 2.847809 0.000000 6 N 5.977730 5.174895 6.188839 3.085209 1.352505 7 N 7.665829 5.319701 5.658224 4.506856 2.188586 8 N 2.551354 5.245486 7.415393 2.764061 4.375503 9 N 9.341984 12.661363 13.162476 9.004840 10.139856 10 C 7.255101 5.837279 6.174179 4.069224 2.084599 11 C 6.630285 4.014006 5.260142 3.820503 1.343540 12 C 4.117938 2.996434 5.825984 2.421318 1.449209 13 C 4.045213 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994434 5.875233 2.438870 3.849320 15 C 3.697735 3.804024 5.594880 2.960445 5.057136 16 C 1.734535 4.218260 7.165791 2.938628 4.278127 17 C 1.718370 6.332992 9.531383 4.986317 5.953856 18 C 2.540022 6.338339 8.789153 4.083018 5.355366 19 C 8.187359 11.551366 12.266426 7.976359 9.148590 20 C 3.984786 7.620189 9.489793 4.756259 6.054340 21 C 4.699644 8.700302 10.839419 6.072290 7.038824 22 C 6.072253 9.922809 11.637148 6.956663 7.940661 23 C 6.758154 10.190902 11.222982 6.760369 7.982949 24 C 6.291547 9.291992 9.926325 5.609522 7.130015 25 C 4.977345 7.977247 8.988294 4.475763 6.116489 26 C 5.273667 2.369966 3.620786 2.360646 3.012764 27 C 6.427591 3.618425 2.346101 2.654524 3.657215 28 C 7.590324 4.070281 1.346371 4.037357 4.668659 29 C 7.836050 3.613990 2.350091 4.948531 5.139284 30 C 6.924167 2.343784 3.605895 4.797233 4.700448 31 C 5.610804 1.356928 4.059894 3.683476 3.672296 32 H 8.043551 6.911480 6.816611 4.792596 3.126666 33 H 6.810110 3.412975 5.072949 4.313386 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240430 35 H 2.847627 2.278101 6.220824 3.355078 4.117228 36 H 2.453610 7.246237 10.609985 6.049181 6.882157 37 H 4.423349 8.706485 11.363597 6.572382 7.290192 38 H 6.768852 10.780687 12.682826 7.975948 8.785717 39 H 7.115208 9.734196 9.768863 5.796908 7.455427 40 H 4.919322 7.364951 7.983802 3.631714 5.625176 41 H 6.569766 4.507229 2.584536 2.261184 3.778253 42 H 8.867650 4.502956 2.590950 5.991511 6.106623 43 H 7.360455 2.554612 4.506179 5.763676 5.426613 44 H 4.183667 2.295778 6.144690 3.359310 2.073717 45 H 3.538493 3.824741 6.766938 2.721896 2.044207 46 H 4.193569 4.642369 5.468555 2.623272 5.181301 47 H 3.433498 4.388079 6.569963 3.939847 5.961138 48 H 4.592876 3.471897 4.882127 3.367058 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446293 6.433071 0.000000 9 N 9.149702 11.238070 7.628202 0.000000 10 C 1.317537 1.358380 5.739687 9.921954 0.000000 11 C 2.200613 1.319532 5.666062 11.312315 2.087780 12 C 2.439962 3.603119 3.364704 10.017254 3.477301 13 C 3.301191 4.419316 2.967042 9.999658 4.296972 14 C 4.615595 5.900736 2.476407 10.045314 5.734075 15 C 5.743596 6.938590 3.180569 10.374817 6.788865 16 C 4.730072 6.442859 1.300684 8.885558 5.999753 17 C 6.069586 8.068460 2.302822 7.749391 7.381703 18 C 5.264917 7.383032 1.381667 6.857042 6.568155 19 C 8.225424 10.371448 6.488109 1.157412 9.082961 20 C 5.638414 7.871987 2.467404 5.383559 6.859864 21 C 6.542013 8.786765 3.729542 4.825831 7.718062 22 C 7.256064 9.501097 4.874458 3.505118 8.324583 23 C 7.174978 9.385395 5.086530 2.591370 8.152642 24 C 6.358968 8.532240 4.254285 3.505622 7.340986 25 C 5.538216 7.736858 2.876150 4.827002 6.653718 26 C 4.022526 4.375438 4.426658 11.337056 4.657474 27 C 4.394844 4.490089 5.188096 11.514246 4.783099 28 C 5.475404 5.062816 6.534027 12.829534 5.626623 29 C 6.165460 5.513496 7.204906 13.912953 6.296389 30 C 5.906844 5.416532 6.681885 13.776346 6.201179 31 C 4.902544 4.865361 5.356507 12.553130 5.429386 32 H 2.098305 2.151006 6.362260 9.626238 1.081065 33 H 3.229542 2.145963 6.159873 12.257998 3.146822 34 H 3.250983 5.040530 1.919404 8.150766 4.394067 35 H 5.092225 6.131470 3.316626 10.936889 6.147816 36 H 6.944540 8.963000 3.345285 7.701481 8.241115 37 H 6.912731 9.107618 4.065508 5.629621 8.111771 38 H 8.083652 10.306725 5.830598 3.487353 9.119229 39 H 6.614388 8.679323 4.894440 3.488307 7.477667 40 H 5.132617 7.229414 2.532394 5.639946 6.226998 41 H 4.190511 4.564316 4.939431 10.715973 4.592717 42 H 7.110779 6.237342 8.277522 14.915195 7.119295 43 H 6.700319 6.081472 7.437697 14.683030 6.966183 44 H 3.266167 3.955059 4.073605 10.944317 4.121105 45 H 2.527589 4.182785 2.756328 9.188858 3.751505 46 H 5.641508 6.970093 3.005507 9.657301 6.672241 47 H 6.642027 7.926306 3.474371 10.554379 7.748529 48 H 6.090401 6.952470 4.187070 11.338853 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391216 1.551710 0.000000 14 C 4.799095 2.544393 1.563218 0.000000 15 C 5.897958 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976866 2.526380 1.506942 2.481671 17 C 7.239312 4.809218 4.825224 3.916772 4.664986 18 C 6.686721 4.391032 4.274907 3.672836 4.350956 19 C 10.358926 8.947576 8.922165 8.919691 9.277957 20 C 7.392119 5.362224 5.284754 4.937131 5.489374 21 C 8.368801 6.395399 6.521789 6.142928 6.775342 22 C 9.241285 7.469257 7.585896 7.340146 7.892921 23 C 9.242809 7.657941 7.619937 7.538551 7.942936 24 C 8.368344 6.821662 6.596035 6.599899 6.886214 25 C 7.400637 5.630748 5.344970 5.240325 5.575341 26 C 3.313272 2.515617 1.525463 2.537334 2.997963 27 C 3.739388 3.584011 2.536381 3.621035 3.662626 28 C 4.396839 4.719115 3.806072 4.763638 4.651823 29 C 4.696349 5.076620 4.348426 5.118540 5.091746 30 C 4.358713 4.386320 3.844262 4.417078 4.634070 31 C 3.668597 3.103783 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221924 6.638115 7.639219 33 H 1.080374 2.860538 3.598420 4.874907 5.922686 34 H 4.402970 2.664279 1.930553 2.481555 3.076704 35 H 4.909627 2.738041 2.163825 1.091717 2.153292 36 H 8.162176 5.770358 5.884761 4.952557 5.661500 37 H 8.609187 6.547620 6.810471 6.305238 7.047583 38 H 10.073034 8.327176 8.544884 8.268948 8.869985 39 H 8.618472 7.278210 6.937995 7.076282 7.229306 40 H 6.860648 5.149811 4.633902 4.619327 4.804899 41 H 4.035646 3.830583 2.733478 3.865119 3.816593 42 H 5.526373 6.123577 5.431235 6.168405 6.054537 43 H 4.998977 5.062660 4.689748 5.088637 5.344819 44 H 2.720007 1.089653 2.184922 2.812920 4.225003 45 H 3.297555 1.089277 2.176728 2.737807 4.183527 46 H 6.080242 4.222730 2.784161 2.169376 1.091283 47 H 6.848256 4.710691 3.511989 2.171191 1.091842 48 H 5.884083 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717338 1.398343 26 C 3.869690 6.254436 5.761813 10.288137 6.767203 27 C 4.877260 7.243170 6.561537 10.529918 7.377565 28 C 6.126795 8.530546 7.910204 11.865512 8.754877 29 C 6.576017 8.989350 8.553839 12.909688 9.549054 30 C 5.870177 8.219174 7.962878 12.722582 9.092997 31 C 4.531499 6.861739 6.611894 11.479018 7.764491 32 H 6.786241 7.985495 7.083683 8.881530 7.164897 33 H 5.739792 7.647114 7.230566 11.274441 8.085682 34 H 2.440166 4.189442 3.174842 7.094359 3.780339 35 H 2.120359 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820197 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.673000 3.401445 39 H 6.184530 5.870666 4.631904 2.673275 3.401507 40 H 3.784650 4.022171 2.686876 4.590109 2.148096 41 H 4.899689 7.145389 6.290316 9.774556 6.919998 42 H 7.639167 10.054615 9.629360 13.927628 10.618844 43 H 6.510982 8.775594 8.659551 13.611222 9.864638 44 H 3.387399 5.160514 5.010284 9.858609 6.122774 45 H 2.569723 3.956270 3.547285 8.105672 4.479177 46 H 2.769324 4.791368 4.198132 8.597392 5.102149 47 H 2.685117 4.464727 4.392229 9.448123 5.588225 48 H 3.436938 5.698739 5.407189 10.257762 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070640 9.025599 7.925005 6.718404 27 C 8.702105 9.608975 9.365624 8.151581 7.069295 28 C 10.082207 10.990378 10.724509 9.489505 8.430286 29 C 10.838905 11.846030 11.706391 10.526760 9.387010 30 C 10.316527 11.422566 11.444983 10.360294 9.132851 31 C 8.963032 10.091854 10.173766 9.140346 7.882251 32 H 7.933158 8.371737 8.094814 7.336800 6.841011 33 H 9.088259 10.046488 10.107288 9.217230 8.168694 34 H 5.104761 5.995508 5.839045 4.726592 3.538842 35 H 6.797030 8.065431 8.393814 7.543031 6.170840 36 H 2.929251 4.246311 5.260326 5.271296 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263450 9.056072 8.681113 7.414159 6.432773 42 H 11.915613 12.911995 12.743966 11.543903 10.425610 43 H 11.040876 12.198996 12.304978 11.266958 10.007023 44 H 7.076621 8.228823 8.539786 7.771859 6.543392 45 H 5.409864 6.502993 6.797837 6.086187 4.904927 46 H 6.455266 7.444997 7.325338 6.172325 4.940645 47 H 6.782671 7.941593 8.097404 7.135849 5.821768 48 H 7.837336 8.942427 8.944949 7.838033 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625821 5.612851 6.429506 7.189266 7.200346 33 H 3.166066 3.689849 4.094511 4.083614 3.606117 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762726 4.037452 4.989200 5.046322 4.094281 36 H 7.308991 8.318831 9.600984 10.029784 9.215794 37 H 8.331421 9.142337 10.508215 11.151003 10.504465 38 H 10.045921 10.630011 12.013167 12.838790 12.368841 39 H 8.148946 8.191558 9.476933 10.606751 10.581672 40 H 5.904845 6.139087 7.478011 8.484415 8.322696 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988216 4.920627 4.975774 4.040430 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319637 3.649047 4.727765 5.433468 5.217274 47 H 4.007837 4.724257 5.633814 5.956964 5.404928 48 H 2.671947 3.194771 3.927326 4.236445 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466174 0.000000 33 H 3.108869 4.161423 0.000000 34 H 4.434559 5.024666 4.982109 0.000000 35 H 2.827980 7.126648 4.779798 3.483582 0.000000 36 H 7.861023 8.796489 8.574200 5.230106 5.211525 37 H 9.129049 8.394255 9.261530 5.632530 6.806434 38 H 11.022698 9.124438 10.880917 7.017706 8.931500 39 H 9.437545 7.383306 9.494065 5.012703 8.081807 40 H 7.130675 6.480388 7.591289 2.756619 5.632989 41 H 3.363420 5.278899 4.253283 3.182829 4.521331 42 H 3.383811 7.967532 4.847957 6.933365 6.052489 43 H 2.132504 7.986088 4.103013 6.554082 4.562786 44 H 2.800211 5.158834 2.677554 3.644837 2.561066 45 H 4.099033 4.602620 3.783844 2.559402 3.028851 46 H 4.242163 7.415417 6.259534 2.653510 3.060121 47 H 4.428738 8.596355 6.840302 3.881576 2.514094 48 H 3.069375 7.887894 5.750530 3.754530 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814951 10.099471 7.351511 5.456604 42 H 11.091050 12.233257 13.909946 11.582880 9.502755 43 H 9.723362 11.145005 13.113403 11.541160 9.239238 44 H 6.056168 7.087170 9.032626 8.286763 6.107814 45 H 4.864732 5.513110 7.318796 6.656059 4.598825 46 H 5.798913 6.885434 8.468954 6.399603 4.061898 47 H 5.351686 6.963054 8.869692 7.555546 5.164536 48 H 6.691900 8.110853 9.929638 8.105680 5.719907 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974888 4.514114 0.000000 45 H 4.571361 7.187005 6.069621 1.770110 0.000000 46 H 3.490856 6.387168 6.050623 4.763282 4.411683 47 H 4.893548 6.870053 5.983102 4.908912 4.829181 48 H 3.557997 5.131490 4.544767 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490163778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2074. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3347 934. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000066 0.000000744 0.000000237 2 9 0.000000398 0.000001110 0.000000646 3 9 -0.000000349 0.000000383 -0.000000114 4 8 -0.000000149 -0.000000071 -0.000000080 5 7 0.000000713 -0.000000071 0.000000296 6 7 0.000000751 -0.000000512 0.000000341 7 7 0.000001063 -0.000000483 0.000000403 8 7 -0.000000243 0.000000014 0.000000010 9 7 -0.000000443 -0.000002139 -0.000001122 10 6 0.000000970 -0.000000945 0.000000296 11 6 0.000000859 -0.000000125 0.000000518 12 6 0.000000439 0.000000047 0.000000371 13 6 0.000000076 0.000000518 0.000000126 14 6 -0.000000177 0.000000602 0.000000174 15 6 -0.000000595 0.000000854 -0.000000060 16 6 -0.000000149 0.000000493 0.000000091 17 6 -0.000000019 0.000000252 0.000000024 18 6 -0.000000115 -0.000000060 -0.000000177 19 6 -0.000000486 -0.000001745 -0.000001027 20 6 -0.000000247 -0.000000498 -0.000000353 21 6 -0.000000071 -0.000000701 -0.000000374 22 6 -0.000000050 -0.000001151 -0.000000547 23 6 -0.000000414 -0.000001317 -0.000000735 24 6 -0.000000519 -0.000001161 -0.000000747 25 6 -0.000000417 -0.000000770 -0.000000539 26 6 -0.000000001 0.000000528 0.000000226 27 6 -0.000000179 0.000000384 0.000000029 28 6 -0.000000233 0.000000565 0.000000211 29 6 -0.000000031 0.000000968 0.000000305 30 6 0.000000152 0.000001148 0.000000530 31 6 0.000000135 0.000000917 0.000000592 32 1 0.000001020 -0.000001137 0.000000162 33 1 0.000000960 0.000000195 0.000000674 34 1 -0.000000171 -0.000000136 -0.000000174 35 1 -0.000000042 0.000000972 0.000000360 36 1 -0.000000033 0.000000255 0.000000086 37 1 0.000000057 -0.000000485 -0.000000145 38 1 -0.000000040 -0.000001226 -0.000000536 39 1 -0.000000656 -0.000001374 -0.000000949 40 1 -0.000000547 -0.000000626 -0.000000582 41 1 -0.000000310 0.000000092 -0.000000173 42 1 -0.000000074 0.000001108 0.000000394 43 1 0.000000259 0.000001443 0.000000734 44 1 0.000000674 0.000000466 0.000000593 45 1 0.000000553 0.000000056 0.000000331 46 1 -0.000000801 0.000000555 -0.000000274 47 1 -0.000000792 0.000001046 -0.000000061 48 1 -0.000000657 0.000001021 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000023 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 121 DE= -1.68D-11 DEPred=-1.70D-11 R= 9.92D-01 Trust test= 9.92D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00279 0.00332 0.00349 0.00512 0.00804 Eigenvalues --- 0.00853 0.01060 0.01310 0.01605 0.01664 Eigenvalues --- 0.01855 0.01988 0.02125 0.02134 0.02149 Eigenvalues --- 0.02179 0.02191 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02276 0.02290 Eigenvalues --- 0.02300 0.02315 0.02351 0.02374 0.02476 Eigenvalues --- 0.02530 0.02920 0.02991 0.03469 0.04411 Eigenvalues --- 0.04899 0.05120 0.05234 0.05518 0.05568 Eigenvalues --- 0.05624 0.05995 0.06762 0.07235 0.07379 Eigenvalues --- 0.07723 0.08531 0.08680 0.09630 0.12843 Eigenvalues --- 0.15305 0.15767 0.15847 0.15975 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16022 Eigenvalues --- 0.16040 0.16099 0.16309 0.17500 0.17810 Eigenvalues --- 0.19231 0.19798 0.21541 0.22023 0.22264 Eigenvalues --- 0.22885 0.23146 0.23435 0.23521 0.23718 Eigenvalues --- 0.24175 0.24603 0.24980 0.25004 0.25087 Eigenvalues --- 0.25300 0.25777 0.25952 0.26879 0.28003 Eigenvalues --- 0.28441 0.29594 0.29792 0.30639 0.31637 Eigenvalues --- 0.33183 0.33864 0.34472 0.34586 0.34716 Eigenvalues --- 0.34762 0.35076 0.35167 0.35401 0.35509 Eigenvalues --- 0.35544 0.35579 0.35609 0.35648 0.35748 Eigenvalues --- 0.36001 0.36075 0.36171 0.36630 0.37912 Eigenvalues --- 0.40131 0.40772 0.41190 0.42798 0.42913 Eigenvalues --- 0.43623 0.45480 0.46117 0.46301 0.47070 Eigenvalues --- 0.47203 0.47460 0.47639 0.48134 0.48370 Eigenvalues --- 0.48728 0.50181 0.51244 0.51505 0.52512 Eigenvalues --- 0.52887 0.54007 0.55886 0.56861 0.60253 Eigenvalues --- 0.67122 0.70036 1.30931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.57426973D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79121630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.229181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926450 6.673800 2 9 0 -1.988854 10.819390 2.821663 3 9 0 2.368161 9.375484 -0.054384 4 8 0 1.084421 8.418279 4.470441 5 7 0 1.125772 11.197767 5.089104 6 7 0 2.143736 10.918704 5.934767 7 7 0 2.701417 12.623964 4.566409 8 7 0 -0.492433 7.381499 6.490008 9 7 0 3.769459 4.254633 11.989867 10 6 0 3.060350 11.797207 5.582694 11 6 0 1.479433 12.213733 4.284221 12 6 0 -0.101782 10.427968 5.116084 13 6 0 -0.055048 9.191348 4.179926 14 6 0 -1.351266 8.339411 4.374021 15 6 0 -1.369223 7.118135 3.444045 16 6 0 -1.478478 7.879645 5.803464 17 6 0 -2.193898 7.228584 8.034231 18 6 0 -0.874595 7.012633 7.765505 19 6 0 2.985447 4.722391 11.278437 20 6 0 0.120967 6.429657 8.682226 21 6 0 -0.114468 6.371231 10.060159 22 6 0 0.818244 5.809917 10.914100 23 6 0 2.013887 5.301694 10.397124 24 6 0 2.264363 5.361644 9.023624 25 6 0 1.322392 5.922136 8.177880 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179245 9.294625 1.966538 28 6 0 1.283839 9.733947 0.658683 29 6 0 0.321198 10.524497 0.058038 30 6 0 -0.790604 10.885532 0.808421 31 6 0 -0.892529 10.445714 2.114773 32 1 0 4.019144 11.848648 6.079456 33 1 0 0.823848 12.619194 3.527243 34 1 0 0.912128 7.972870 5.323132 35 1 0 -2.207679 8.975046 4.140850 36 1 0 -2.744167 7.002772 8.934837 37 1 0 -1.027533 6.782009 10.475309 38 1 0 0.628923 5.770739 11.980352 39 1 0 3.191587 4.967398 8.624407 40 1 0 1.511098 5.963230 7.112419 41 1 0 1.954130 8.677052 2.399306 42 1 0 0.441637 10.846924 -0.968927 43 1 0 -1.578960 11.502553 0.394460 44 1 0 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6.332993 9.531383 4.986316 5.953855 18 C 2.540022 6.338340 8.789153 4.083018 5.355365 19 C 8.187359 11.551368 12.266424 7.976359 9.148591 20 C 3.984786 7.620190 9.489791 4.756259 6.054340 21 C 4.699644 8.700303 10.839417 6.072289 7.038823 22 C 6.072253 9.922810 11.637146 6.956662 7.940659 23 C 6.758154 10.190903 11.222981 6.760369 7.982950 24 C 6.291546 9.291994 9.926324 5.609524 7.130018 25 C 4.977344 7.977249 8.988293 4.475764 6.116492 26 C 5.273666 2.369966 3.620786 2.360646 3.012765 27 C 6.427591 3.618425 2.346101 2.654524 3.657215 28 C 7.590324 4.070281 1.346371 4.037356 4.668660 29 C 7.836050 3.613990 2.350091 4.948531 5.139286 30 C 6.924167 2.343783 3.605895 4.797233 4.700451 31 C 5.610804 1.356928 4.059894 3.683476 3.672298 32 H 8.043546 6.911485 6.816618 4.792594 3.126666 33 H 6.810114 3.412979 5.072930 4.313375 2.133313 34 H 4.118314 4.772391 5.745001 0.977321 3.240427 35 H 2.847627 2.278101 6.220824 3.355078 4.117229 36 H 2.453610 7.246238 10.609984 6.049180 6.882156 37 H 4.423349 8.706485 11.363595 6.572380 7.290188 38 H 6.768852 10.780687 12.682824 7.975946 8.785715 39 H 7.115208 9.734198 9.768862 5.796910 7.455431 40 H 4.919322 7.364954 7.983802 3.631717 5.625180 41 H 6.569766 4.507229 2.584536 2.261184 3.778252 42 H 8.867650 4.502956 2.590950 5.991511 6.106625 43 H 7.360455 2.554612 4.506179 5.763676 5.426616 44 H 4.183669 2.295778 6.144689 3.359310 2.073718 45 H 3.538491 3.824740 6.766938 2.721896 2.044207 46 H 4.193570 4.642368 5.468554 2.623272 5.181300 47 H 3.433499 4.388079 6.569963 3.939847 5.961138 48 H 4.592876 3.471896 4.882128 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446291 6.433067 0.000000 9 N 9.149702 11.238066 7.628201 0.000000 10 C 1.317537 1.358380 5.739683 9.921951 0.000000 11 C 2.200613 1.319532 5.666060 11.312314 2.087780 12 C 2.439962 3.603119 3.364706 10.017257 3.477301 13 C 3.301193 4.419313 2.967042 9.999659 4.296972 14 C 4.615595 5.900733 2.476407 10.045314 5.734074 15 C 5.743597 6.938586 3.180568 10.374814 6.788863 16 C 4.730070 6.442857 1.300684 8.885557 5.999750 17 C 6.069580 8.068459 2.302822 7.749391 7.381698 18 C 5.264913 7.383029 1.381667 6.857042 6.568151 19 C 8.225423 10.371444 6.488109 1.157412 9.082957 20 C 5.638411 7.871983 2.467404 5.383559 6.859859 21 C 6.542007 8.786761 3.729541 4.825831 7.718055 22 C 7.256059 9.501092 4.874457 3.505118 8.324576 23 C 7.174977 9.385392 5.086529 2.591370 8.152638 24 C 6.358970 8.532237 4.254285 3.505622 7.340984 25 C 5.538218 7.736856 2.876150 4.827002 6.653717 26 C 4.022531 4.375435 4.426659 11.337056 4.657477 27 C 4.394851 4.490082 5.188095 11.514245 4.783101 28 C 5.475412 5.062811 6.534027 12.829533 5.626626 29 C 6.165468 5.513495 7.204906 13.912952 6.296394 30 C 5.906850 5.416534 6.681885 13.776346 6.201185 31 C 4.902549 4.865362 5.356507 12.553131 5.429390 32 H 2.098305 2.151006 6.362256 9.626233 1.081065 33 H 3.229542 2.145963 6.159872 12.257997 3.146822 34 H 3.250984 5.040522 1.919404 8.150765 4.394062 35 H 5.092225 6.131471 3.316626 10.936889 6.147816 36 H 6.944533 8.962999 3.345285 7.701480 8.241110 37 H 6.912721 9.107613 4.065507 5.629621 8.111762 38 H 8.083644 10.306720 5.830597 3.487353 9.119220 39 H 6.614394 8.679321 4.894440 3.488307 7.477669 40 H 5.132623 7.229413 2.532394 5.639946 6.227000 41 H 4.190517 4.564306 4.939430 10.715972 4.592717 42 H 7.110786 6.237341 8.277522 14.915194 7.119300 43 H 6.700324 6.081476 7.437697 14.683031 6.966190 44 H 3.266166 3.955061 4.073608 10.944322 4.121105 45 H 2.527587 4.182785 2.756331 9.188864 3.751503 46 H 5.641509 6.970086 3.005505 9.657298 6.672238 47 H 6.642027 7.926303 3.474369 10.554375 7.748527 48 H 6.090405 6.952466 4.187069 11.338850 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976866 2.526380 1.506942 2.481671 17 C 7.239312 4.809219 4.825224 3.916771 4.664986 18 C 6.686720 4.391034 4.274908 3.672835 4.350955 19 C 10.358925 8.947579 8.922166 8.919690 9.277955 20 C 7.392118 5.362227 5.284754 4.937131 5.489372 21 C 8.368799 6.395400 6.521789 6.142928 6.775341 22 C 9.241283 7.469258 7.585896 7.340146 7.892919 23 C 9.242808 7.657945 7.619938 7.538550 7.942934 24 C 8.368343 6.821667 6.596037 6.599899 6.886211 25 C 7.400637 5.630753 5.344972 5.240325 5.575338 26 C 3.313268 2.515617 1.525463 2.537334 2.997962 27 C 3.739379 3.584011 2.536381 3.621035 3.662626 28 C 4.396831 4.719114 3.806072 4.763638 4.651823 29 C 4.696345 5.076620 4.348426 5.118540 5.091746 30 C 4.358713 4.386321 3.844262 4.417078 4.634069 31 C 3.668597 3.103783 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221924 6.638114 7.639218 33 H 1.080373 2.860538 3.598414 4.874905 5.922680 34 H 4.402963 2.664279 1.930553 2.481555 3.076703 35 H 4.909628 2.738041 2.163824 1.091717 2.153292 36 H 8.162177 5.770359 5.884761 4.952557 5.661499 37 H 8.609185 6.547619 6.810469 6.305238 7.047582 38 H 10.073032 8.327177 8.544883 8.268948 8.869983 39 H 8.618472 7.278216 6.937997 7.076282 7.229302 40 H 6.860648 5.149817 4.633905 4.619327 4.804896 41 H 4.035635 3.830582 2.733478 3.865119 3.816593 42 H 5.526369 6.123577 5.431235 6.168405 6.054536 43 H 4.998979 5.062660 4.689748 5.088637 5.344819 44 H 2.720010 1.089653 2.184922 2.812921 4.225004 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080236 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884080 4.244455 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761813 10.288137 6.767203 27 C 4.877259 7.243170 6.561536 10.529917 7.377564 28 C 6.126794 8.530546 7.910203 11.865511 8.754876 29 C 6.576017 8.989350 8.553839 12.909687 9.549054 30 C 5.870178 8.219175 7.962878 12.722583 9.092997 31 C 4.531499 6.861739 6.611894 11.479019 7.764492 32 H 6.786237 7.985488 7.083677 8.881524 7.164891 33 H 5.739792 7.647117 7.230567 11.274441 8.085683 34 H 2.440165 4.189441 3.174842 7.094359 3.780338 35 H 2.120359 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644114 2.673000 3.401445 39 H 6.184530 5.870666 4.631904 2.673274 3.401507 40 H 3.784650 4.022171 2.686876 4.590108 2.148096 41 H 4.899689 7.145388 6.290315 9.774555 6.919997 42 H 7.639167 10.054615 9.629359 13.927627 10.618843 43 H 6.510982 8.775595 8.659551 13.611222 9.864639 44 H 3.387401 5.160517 5.010287 9.858613 6.122778 45 H 2.569723 3.956271 3.547287 8.105677 4.479181 46 H 2.769324 4.791368 4.198131 8.597389 5.102147 47 H 2.685117 4.464726 4.392227 9.448119 5.588222 48 H 3.436938 5.698738 5.407188 10.257759 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070639 9.025599 7.925006 6.718405 27 C 8.702104 9.608973 9.365623 8.151581 7.069295 28 C 10.082206 10.990376 10.724508 9.489504 8.430286 29 C 10.838904 11.846029 11.706390 10.526760 9.387010 30 C 10.316527 11.422566 11.444983 10.360295 9.132852 31 C 8.963032 10.091854 10.173767 9.140347 7.882252 32 H 7.933148 8.371727 8.094808 7.336797 6.841009 33 H 9.088260 10.046489 10.107288 9.217229 8.168694 34 H 5.104760 5.995507 5.839045 4.726593 3.538844 35 H 6.797029 8.065431 8.393814 7.543031 6.170841 36 H 2.929251 4.246311 5.260326 5.271296 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263448 9.056070 8.681112 7.414159 6.432773 42 H 11.915612 12.911994 12.743966 11.543903 10.425610 43 H 11.040876 12.198997 12.304978 11.266959 10.007024 44 H 7.076624 8.228827 8.539791 7.771865 6.543397 45 H 5.409866 6.502996 6.797842 6.086193 4.904933 46 H 6.455264 7.444995 7.325335 6.172322 4.940642 47 H 6.782669 7.941591 8.097400 7.135845 5.821763 48 H 7.837334 8.942426 8.944946 7.838031 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612855 6.429512 7.189274 7.200353 33 H 3.166056 3.689833 4.094494 4.083602 3.606111 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094281 36 H 7.308991 8.318830 9.600983 10.029784 9.215795 37 H 8.331420 9.142335 10.508213 11.151002 10.504464 38 H 10.045920 10.630009 12.013165 12.838789 12.368841 39 H 8.148948 8.191558 9.476933 10.606751 10.581673 40 H 5.904847 6.139088 7.478012 8.484416 8.322697 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988215 4.920626 4.975773 4.040429 45 H 3.461014 4.488533 5.708026 6.129240 5.423525 46 H 3.319636 3.649046 4.727764 5.433467 5.217273 47 H 4.007837 4.724257 5.633814 5.956964 5.404928 48 H 2.671947 3.194772 3.927327 4.236445 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434559 5.024662 4.982101 0.000000 35 H 2.827980 7.126648 4.779800 3.483582 0.000000 36 H 7.861023 8.796482 8.574205 5.230105 5.211526 37 H 9.129049 8.394242 9.261531 5.632527 6.806434 38 H 11.022698 9.124426 10.880918 7.017704 8.931500 39 H 9.437547 7.383307 9.494064 5.012706 8.081807 40 H 7.130677 6.480390 7.591288 2.756623 5.632989 41 H 3.363420 5.278901 4.253265 3.182828 4.521331 42 H 3.383811 7.967541 4.847945 6.933365 6.052489 43 H 2.132504 7.986096 4.103012 6.554082 4.562786 44 H 2.800210 5.158835 2.677559 3.644838 2.561068 45 H 4.099033 4.602618 3.783847 2.559403 3.028849 46 H 4.242162 7.415415 6.259525 2.653510 3.060121 47 H 4.428738 8.596353 6.840298 3.881575 2.514094 48 H 3.069375 7.887895 5.750523 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317030 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744380 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814949 10.099469 7.351511 5.456605 42 H 11.091050 12.233255 13.909945 11.582880 9.502756 43 H 9.723363 11.145005 13.113403 11.541161 9.239239 44 H 6.056171 7.087171 9.032628 8.286770 6.107821 45 H 4.864732 5.513109 7.318798 6.656067 4.598833 46 H 5.798913 6.885433 8.468952 6.399599 4.061894 47 H 5.351685 6.963053 8.869691 7.555541 5.164531 48 H 6.691900 8.110853 9.929637 8.105678 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974887 4.514113 0.000000 45 H 4.571361 7.187004 6.069621 1.770110 0.000000 46 H 3.490855 6.387167 6.050622 4.763283 4.411683 47 H 4.893548 6.870054 5.983102 4.908914 4.829181 48 H 3.557998 5.131490 4.544766 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491402057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3127 1517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000726 0.000000250 2 9 0.000000397 0.000001116 0.000000667 3 9 -0.000000343 0.000000380 -0.000000119 4 8 -0.000000146 -0.000000071 -0.000000066 5 7 0.000000697 -0.000000098 0.000000436 6 7 0.000000829 -0.000000686 0.000000022 7 7 0.000001097 -0.000000352 0.000000542 8 7 -0.000000205 0.000000084 -0.000000020 9 7 -0.000000507 -0.000002092 -0.000001170 10 6 0.000000922 -0.000000882 0.000000320 11 6 0.000000871 -0.000000180 0.000000529 12 6 0.000000442 0.000000085 0.000000372 13 6 0.000000078 0.000000474 0.000000079 14 6 -0.000000183 0.000000663 0.000000176 15 6 -0.000000592 0.000000866 -0.000000039 16 6 -0.000000193 0.000000430 0.000000011 17 6 -0.000000057 0.000000249 0.000000064 18 6 -0.000000139 -0.000000098 -0.000000131 19 6 -0.000000286 -0.000001872 -0.000000853 20 6 -0.000000240 -0.000000497 -0.000000360 21 6 -0.000000097 -0.000000692 -0.000000383 22 6 -0.000000178 -0.000001102 -0.000000505 23 6 -0.000000432 -0.000001304 -0.000000791 24 6 -0.000000468 -0.000001159 -0.000000837 25 6 -0.000000474 -0.000000728 -0.000000561 26 6 -0.000000003 0.000000545 0.000000217 27 6 -0.000000220 0.000000393 0.000000042 28 6 -0.000000235 0.000000555 0.000000205 29 6 -0.000000024 0.000000961 0.000000302 30 6 0.000000136 0.000001163 0.000000541 31 6 0.000000175 0.000000901 0.000000593 32 1 0.000001018 -0.000001145 0.000000143 33 1 0.000000916 0.000000234 0.000000683 34 1 -0.000000159 -0.000000158 -0.000000170 35 1 -0.000000037 0.000000956 0.000000354 36 1 -0.000000037 0.000000265 0.000000081 37 1 0.000000065 -0.000000519 -0.000000153 38 1 -0.000000044 -0.000001254 -0.000000514 39 1 -0.000000632 -0.000001357 -0.000000941 40 1 -0.000000535 -0.000000612 -0.000000576 41 1 -0.000000310 0.000000077 -0.000000185 42 1 -0.000000074 0.000001111 0.000000392 43 1 0.000000273 0.000001453 0.000000736 44 1 0.000000665 0.000000475 0.000000584 45 1 0.000000532 0.000000053 0.000000347 46 1 -0.000000798 0.000000553 -0.000000267 47 1 -0.000000791 0.000001057 -0.000000059 48 1 -0.000000659 0.000001033 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000625 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 0.000000056 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 122 DE= 2.55D-11 DEPred=-1.23D-12 R=-2.07D+01 Trust test=-2.07D+01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00279 0.00332 0.00349 0.00512 0.00804 Eigenvalues --- 0.00853 0.01060 0.01310 0.01605 0.01664 Eigenvalues --- 0.01855 0.01988 0.02125 0.02134 0.02149 Eigenvalues --- 0.02179 0.02191 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02276 0.02290 Eigenvalues --- 0.02300 0.02315 0.02351 0.02374 0.02476 Eigenvalues --- 0.02530 0.02920 0.02991 0.03469 0.04411 Eigenvalues --- 0.04899 0.05120 0.05234 0.05518 0.05568 Eigenvalues --- 0.05624 0.05995 0.06762 0.07235 0.07379 Eigenvalues --- 0.07723 0.08531 0.08680 0.09630 0.12843 Eigenvalues --- 0.15305 0.15767 0.15847 0.15975 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16022 Eigenvalues --- 0.16040 0.16099 0.16309 0.17500 0.17810 Eigenvalues --- 0.19231 0.19798 0.21541 0.22023 0.22264 Eigenvalues --- 0.22885 0.23146 0.23435 0.23521 0.23718 Eigenvalues --- 0.24175 0.24603 0.24980 0.25004 0.25087 Eigenvalues --- 0.25300 0.25777 0.25952 0.26879 0.28003 Eigenvalues --- 0.28441 0.29594 0.29792 0.30639 0.31637 Eigenvalues --- 0.33183 0.33864 0.34472 0.34586 0.34716 Eigenvalues --- 0.34762 0.35076 0.35167 0.35401 0.35509 Eigenvalues --- 0.35544 0.35579 0.35609 0.35648 0.35748 Eigenvalues --- 0.36001 0.36075 0.36171 0.36630 0.37912 Eigenvalues --- 0.40131 0.40772 0.41190 0.42798 0.42913 Eigenvalues --- 0.43623 0.45480 0.46117 0.46301 0.47070 Eigenvalues --- 0.47203 0.47460 0.47639 0.48134 0.48370 Eigenvalues --- 0.48728 0.50181 0.51244 0.51505 0.52512 Eigenvalues --- 0.52887 0.54007 0.55886 0.56861 0.60253 Eigenvalues --- 0.67122 0.70036 1.30931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-8.08548400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79121630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 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0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000030 0.000004 NO Predicted change in Energy=-3.097694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926428 6.673787 2 9 0 -1.988834 10.819410 2.821688 3 9 0 2.368143 9.375476 -0.054402 4 8 0 1.084423 8.418251 4.470426 5 7 0 1.125789 11.197752 5.089098 6 7 0 2.143785 10.918666 5.934715 7 7 0 2.701401 12.623988 4.566408 8 7 0 -0.492433 7.381493 6.490006 9 7 0 3.769455 4.254672 11.989895 10 6 0 3.060378 11.797193 5.582647 11 6 0 1.479412 12.213755 4.284246 12 6 0 -0.101760 10.427946 5.116093 13 6 0 -0.055040 9.191334 4.179923 14 6 0 -1.351264 8.339406 4.374017 15 6 0 -1.369234 7.118135 3.444035 16 6 0 -1.478479 7.879634 5.803458 17 6 0 -2.193906 7.228564 8.034220 18 6 0 -0.874599 7.012623 7.765501 19 6 0 2.985443 4.722420 11.278460 20 6 0 0.120961 6.429655 8.682228 21 6 0 -0.114488 6.371214 10.060158 22 6 0 0.818224 5.809910 10.914105 23 6 0 2.013882 5.301712 10.397139 24 6 0 2.264373 5.361677 9.023642 25 6 0 1.322401 5.922159 8.177892 26 6 0 0.070080 9.649264 2.730206 27 6 0 1.179241 9.294615 1.966529 28 6 0 1.283830 9.733946 0.658676 29 6 0 0.321194 10.524511 0.058043 30 6 0 -0.790599 10.885553 0.808437 31 6 0 -0.892520 10.445726 2.114787 32 1 0 4.019187 11.848624 6.079378 33 1 0 0.823796 12.619241 3.527307 34 1 0 0.912132 7.972844 5.323119 35 1 0 -2.207673 8.975050 4.140850 36 1 0 -2.744178 7.002749 8.934823 37 1 0 -1.027565 6.781972 10.475301 38 1 0 0.628891 5.770720 11.980355 39 1 0 3.191608 4.967451 8.624433 40 1 0 1.511119 5.963264 7.112433 41 1 0 1.954122 8.677030 2.399286 42 1 0 0.441629 10.846945 -0.968920 43 1 0 -1.578950 11.502587 0.394486 44 1 0 -0.929805 11.080952 4.841744 45 1 0 -0.239719 10.104689 6.147110 46 1 0 -0.487258 6.499163 3.616923 47 1 0 -2.260352 6.514497 3.627467 48 1 0 -1.377475 7.428141 2.397801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917999 0.000000 3 F 8.714980 5.416649 0.000000 4 O 4.647689 4.234243 4.799821 0.000000 5 N 5.482238 3.871068 5.596403 2.847822 0.000000 6 N 5.977768 5.174875 6.188804 3.085201 1.352505 7 N 7.665845 5.319667 5.658249 4.506890 2.188586 8 N 2.551354 5.245479 7.415399 2.764064 4.375502 9 N 9.341984 12.661347 13.162499 9.004843 10.139838 10 C 7.255133 5.837251 6.174158 4.069236 2.084599 11 C 6.630290 4.013976 5.260184 3.820541 1.343540 12 C 4.117948 2.996429 5.825987 2.421320 1.449209 13 C 4.045218 2.869668 4.882134 1.407275 2.499333 14 C 2.847135 2.994435 5.875230 2.438869 3.849321 15 C 3.697726 3.804031 5.594875 2.960441 5.057138 16 C 1.734535 4.218258 7.165791 2.938630 4.278133 17 C 1.718370 6.332986 9.531386 4.986323 5.953869 18 C 2.540022 6.338331 8.789160 4.083023 5.355370 19 C 8.187360 11.551351 12.266447 7.976363 9.148575 20 C 3.984786 7.620178 9.489804 4.756264 6.054338 21 C 4.699642 8.700291 10.839435 6.072302 7.038834 22 C 6.072252 9.922796 11.637167 6.956674 7.940664 23 C 6.758154 10.190888 11.223001 6.760373 7.982937 24 C 6.291548 9.291978 9.926340 5.609519 7.129991 25 C 4.977346 7.977234 8.988305 4.475758 6.116468 26 C 5.273667 2.369966 3.620786 2.360646 3.012758 27 C 6.427591 3.618424 2.346101 2.654526 3.657215 28 C 7.590321 4.070281 1.346371 4.037358 4.668656 29 C 7.836047 3.613990 2.350091 4.948532 5.139274 30 C 6.924163 2.343784 3.605895 4.797234 4.700433 31 C 5.610803 1.356928 4.059894 3.683476 3.672280 32 H 8.043592 6.911450 6.816572 4.792601 3.126666 33 H 6.810099 3.412942 5.073032 4.313434 2.133313 34 H 4.118323 4.772389 5.745004 0.977321 3.240438 35 H 2.847626 2.278101 6.220818 3.355077 4.117226 36 H 2.453610 7.246231 10.609987 6.049188 6.882172 37 H 4.423346 8.706477 11.363615 6.572399 7.290215 38 H 6.768850 10.780674 12.682848 7.975962 8.785727 39 H 7.115210 9.734180 9.768877 5.796898 7.455391 40 H 4.919326 7.364939 7.983809 3.631699 5.625142 41 H 6.569768 4.507229 2.584535 2.261186 3.778262 42 H 8.867645 4.502956 2.590950 5.991512 6.106613 43 H 7.360450 2.554612 4.506179 5.763677 5.426594 44 H 4.183663 2.295772 6.144701 3.359311 2.073715 45 H 3.538515 3.824743 6.766937 2.721891 2.044209 46 H 4.193558 4.642377 5.468557 2.623270 5.181308 47 H 3.433484 4.388084 6.569957 3.939845 5.961140 48 H 4.592868 3.471908 4.882117 3.367051 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446300 6.433083 0.000000 9 N 9.149690 11.238076 7.628203 0.000000 10 C 1.317537 1.358380 5.739701 9.921957 0.000000 11 C 2.200613 1.319532 5.666066 11.312309 2.087780 12 C 2.439963 3.603120 3.364689 10.017223 3.477302 13 C 3.301181 4.419327 2.967039 9.999652 4.296971 14 C 4.615596 5.900742 2.476408 10.045318 5.734079 15 C 5.743589 6.938603 3.180579 10.374839 6.788866 16 C 4.730088 6.442871 1.300684 8.885559 5.999770 17 C 6.069623 8.068478 2.302822 7.749391 7.381739 18 C 5.264940 7.383048 1.381667 6.857042 6.568181 19 C 8.225415 10.371455 6.488110 1.157412 9.082967 20 C 5.638427 7.872001 2.467405 5.383560 6.859886 21 C 6.542048 8.786791 3.729543 4.825831 7.718103 22 C 7.256089 9.501120 4.874459 3.505118 8.324617 23 C 7.174976 9.385405 5.086531 2.591370 8.152653 24 C 6.358941 8.532238 4.254286 3.505622 7.340976 25 C 5.538194 7.736858 2.876150 4.827002 6.653712 26 C 4.022501 4.375440 4.426658 11.337056 4.657457 27 C 4.394814 4.490108 5.188100 11.514257 4.783083 28 C 5.475370 5.062828 6.534031 12.829548 5.626598 29 C 6.165425 5.513488 7.204908 13.912961 6.296356 30 C 5.906812 5.416509 6.681883 13.776345 6.201144 31 C 4.902517 4.865341 5.356504 12.553124 5.429357 32 H 2.098305 2.151006 6.362279 9.626250 1.081065 33 H 3.229542 2.145963 6.159874 12.257990 3.146822 34 H 3.250982 5.040559 1.919408 8.150767 4.394082 35 H 5.092227 6.131465 3.316625 10.936888 6.147815 36 H 6.944583 8.963019 3.345285 7.701481 8.241155 37 H 6.912787 9.107654 4.065509 5.629621 8.111830 38 H 8.083688 10.306755 5.830599 3.487353 9.119274 39 H 6.614339 8.679311 4.894440 3.488308 7.477638 40 H 5.132572 7.229403 2.532393 5.639946 6.226972 41 H 4.190484 4.564354 4.939437 10.715991 4.592712 42 H 7.110742 6.237332 8.277524 14.915206 7.119259 43 H 6.700287 6.081437 7.437694 14.683024 6.966144 44 H 3.266172 3.955051 4.073581 10.944278 4.121104 45 H 2.527600 4.182784 2.756308 9.188814 3.751510 46 H 5.641502 6.970119 3.005518 9.657329 6.672249 47 H 6.642026 7.926316 3.474385 10.554410 7.748533 48 H 6.090385 6.952475 4.187078 11.338874 6.994741 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391232 1.551710 0.000000 14 C 4.799100 2.544392 1.563218 0.000000 15 C 5.897972 3.918815 2.562575 1.535153 0.000000 16 C 5.462758 2.976863 2.526381 1.506942 2.481671 17 C 7.239316 4.809218 4.825227 3.916771 4.664984 18 C 6.686725 4.391022 4.274907 3.672836 4.350962 19 C 10.358922 8.947548 8.922160 8.919694 9.277978 20 C 7.392121 5.362206 5.284751 4.937133 5.489386 21 C 8.368809 6.395390 6.521792 6.142930 6.775350 22 C 9.241290 7.469242 7.585896 7.340149 7.892933 23 C 9.242806 7.657915 7.619932 7.538554 7.942955 24 C 8.368334 6.821627 6.596026 6.599902 6.886237 25 C 7.400630 5.630716 5.344960 5.240328 5.575362 26 C 3.313287 2.515617 1.525462 2.537334 2.997964 27 C 3.739424 3.584014 2.536381 3.621033 3.662623 28 C 4.396870 4.719117 3.806072 4.763636 4.651821 29 C 4.696360 5.076621 4.348426 5.118538 5.091746 30 C 4.358705 4.386320 3.844261 4.417077 4.634073 31 C 3.668588 3.103781 2.557276 3.122683 3.614833 32 H 3.131498 4.464130 5.221919 6.638118 7.639217 33 H 1.080374 2.860536 3.598445 4.874914 5.922708 34 H 4.402998 2.664274 1.930553 2.481557 3.076705 35 H 4.909620 2.738042 2.163825 1.091717 2.153291 36 H 8.162179 5.770359 5.884764 4.952556 5.661497 37 H 8.609203 6.547622 6.810478 6.305240 7.047585 38 H 10.073043 8.327166 8.544887 8.268950 8.869994 39 H 8.618456 7.278168 6.937981 7.076285 7.229333 40 H 6.860634 5.149771 4.633887 4.619331 4.804926 41 H 4.035696 3.830587 2.733479 3.865117 3.816588 42 H 5.526383 6.123578 5.431235 6.168403 6.054536 43 H 4.998956 5.062658 4.689747 5.088636 5.344824 44 H 2.719995 1.089653 2.184921 2.812911 4.224998 45 H 3.297550 1.089277 2.176728 2.737811 4.183529 46 H 6.080269 4.222730 2.784164 2.169376 1.091283 47 H 6.848265 4.710690 3.511989 2.171191 1.091842 48 H 5.884095 4.244453 2.834368 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542439 4.933606 3.763201 2.452100 2.418957 25 C 4.161078 3.753898 2.487165 3.717338 1.398343 26 C 3.869690 6.254437 5.761813 10.288137 6.767203 27 C 4.877260 7.243173 6.561542 10.529928 7.377572 28 C 6.126794 8.530547 7.910208 11.865525 8.754884 29 C 6.576016 8.989348 8.553841 12.909695 9.549058 30 C 5.870175 8.219171 7.962875 12.722581 9.092995 31 C 4.531498 6.861736 6.611890 11.479012 7.764487 32 H 6.786262 7.985542 7.083719 8.881546 7.164930 33 H 5.739791 7.647102 7.230560 11.274434 8.085676 34 H 2.440170 4.189450 3.174849 7.094361 3.780344 35 H 2.120359 4.267168 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742020 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644115 2.672999 3.401445 39 H 6.184531 5.870668 4.631904 2.673275 3.401508 40 H 3.784652 4.022174 2.686877 4.590109 2.148096 41 H 4.899691 7.145394 6.290324 9.774573 6.920010 42 H 7.639165 10.054613 9.629361 13.927638 10.618848 43 H 6.510980 8.775589 8.659547 13.611217 9.864634 44 H 3.387385 5.160499 5.010261 9.858570 6.122744 45 H 2.569725 3.956276 3.547271 8.105630 4.479150 46 H 2.769323 4.791365 4.198139 8.597418 5.102164 47 H 2.685118 4.464725 4.392239 9.448153 5.588243 48 H 3.436938 5.698737 5.407194 10.257781 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070643 9.025599 7.925002 6.718400 27 C 8.702117 9.608987 9.365634 8.151586 7.069299 28 C 10.082218 10.990390 10.724521 9.489513 8.430292 29 C 10.838911 11.846037 11.706397 10.526764 9.387013 30 C 10.316527 11.422565 11.444981 10.360292 9.132848 31 C 8.963030 10.091850 10.173761 9.140339 7.882245 32 H 7.933215 8.371787 8.094836 7.336794 6.841009 33 H 9.088254 10.046482 10.107281 9.217222 8.168687 34 H 5.104773 5.995518 5.839048 4.726587 3.538836 35 H 6.797028 8.065429 8.393812 7.543030 6.170840 36 H 2.929247 4.246308 5.260326 5.271298 4.275241 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263467 9.056091 8.681129 7.414170 6.432781 42 H 11.915619 12.912003 12.743974 11.543910 10.425615 43 H 11.040872 12.198992 12.304973 11.266953 10.007018 44 H 7.076597 8.228795 8.539750 7.771818 6.543353 45 H 5.409849 6.502970 6.797798 6.086138 4.904880 46 H 6.455277 7.445013 7.325361 6.172354 4.940671 47 H 6.782682 7.941610 8.097430 7.135883 5.821799 48 H 7.837343 8.942439 8.944966 7.838055 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625797 5.612823 6.429467 7.189221 7.200303 33 H 3.166105 3.689919 4.094582 4.083662 3.606133 34 H 3.200411 3.617336 4.999667 5.880581 5.636090 35 H 2.762723 4.037447 4.989194 5.046317 4.094277 36 H 7.308992 8.318833 9.600984 10.029782 9.215790 37 H 8.331428 9.142351 10.508227 11.151010 10.504466 38 H 10.045926 10.630025 12.013181 12.838798 12.368841 39 H 8.148941 8.191561 9.476940 10.606755 10.581668 40 H 5.904838 6.139086 7.478014 8.484416 8.322692 41 H 2.145777 1.081263 2.143848 3.400155 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740090 3.988224 4.920637 4.975783 4.040436 45 H 3.461014 4.488532 5.708026 6.129242 5.423527 46 H 3.319643 3.649051 4.727769 5.433475 5.217282 47 H 4.007837 4.724254 5.633809 5.956961 5.404927 48 H 2.671946 3.194764 3.927320 4.236443 3.850221 31 32 33 34 35 31 C 0.000000 32 H 6.466141 0.000000 33 H 3.108877 4.161423 0.000000 34 H 4.434558 5.024678 4.982142 0.000000 35 H 2.827976 7.126648 4.779787 3.483584 0.000000 36 H 7.861019 8.796544 8.574185 5.230114 5.211524 37 H 9.129049 8.394332 9.261526 5.632547 6.806432 38 H 11.022695 9.124503 10.880912 7.017718 8.931498 39 H 9.437537 7.383275 9.494058 5.012692 8.081807 40 H 7.130668 6.480361 7.591283 2.756601 5.632990 41 H 3.363420 5.278881 4.253362 3.182832 4.521327 42 H 3.383811 7.967483 4.848004 6.933367 6.052482 43 H 2.132504 7.986042 4.103007 6.554082 4.562782 44 H 2.800214 5.158836 2.677534 3.644830 2.561059 45 H 4.099034 4.602628 3.783834 2.559391 3.028861 46 H 4.242171 7.415421 6.259572 2.653513 3.060121 47 H 4.428739 8.596359 6.840314 3.881580 2.514092 48 H 3.069381 7.887879 5.750556 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221343 8.814971 10.099493 7.351518 5.456605 42 H 11.091047 12.233263 13.909955 11.582887 9.502758 43 H 9.723356 11.145002 13.113398 11.541155 9.239234 44 H 6.056153 7.087155 9.032601 8.286718 6.107772 45 H 4.864739 5.513111 7.318779 6.656002 4.598770 46 H 5.798909 6.885438 8.468967 6.399637 4.061932 47 H 5.351682 6.963055 8.869705 7.555587 5.164576 48 H 6.691898 8.110856 9.929647 8.105706 5.719930 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.479004 5.974898 4.514118 0.000000 45 H 4.571360 7.187006 6.069624 1.770110 0.000000 46 H 3.490857 6.387174 6.050632 4.763279 4.411681 47 H 4.893543 6.870049 5.983102 4.908903 4.829185 48 H 3.557986 5.131488 4.544774 4.417725 4.745072 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724517 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4488167686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2625 2510. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000051 0.000000684 0.000000293 2 9 0.000000183 0.000001160 0.000000642 3 9 -0.000000505 0.000000434 0.000000007 4 8 -0.000000147 0.000000046 -0.000000173 5 7 0.000000584 -0.000000271 0.000000404 6 7 0.000000563 -0.000000408 0.000000429 7 7 0.000001003 -0.000000643 0.000000484 8 7 -0.000000204 -0.000000046 -0.000000357 9 7 -0.000000495 -0.000002140 -0.000001166 10 6 0.000001043 -0.000000722 0.000000083 11 6 0.000001060 -0.000000179 0.000000488 12 6 0.000000700 0.000000380 0.000000389 13 6 -0.000000005 0.000000192 0.000000367 14 6 -0.000000205 0.000000574 0.000000120 15 6 -0.000000691 0.000000803 -0.000000074 16 6 -0.000000066 0.000000619 0.000000308 17 6 -0.000000205 0.000000275 0.000000101 18 6 -0.000000163 0.000000051 -0.000000229 19 6 -0.000000470 -0.000001707 -0.000001049 20 6 -0.000000228 -0.000000560 -0.000000252 21 6 -0.000000080 -0.000000645 -0.000000246 22 6 -0.000000173 -0.000001101 -0.000000600 23 6 -0.000000262 -0.000001408 -0.000000692 24 6 -0.000000546 -0.000001156 -0.000000772 25 6 -0.000000335 -0.000000862 -0.000000596 26 6 0.000000081 0.000000527 0.000000282 27 6 -0.000000135 0.000000318 0.000000038 28 6 -0.000000112 0.000000608 -0.000000096 29 6 -0.000000092 0.000000959 0.000000470 30 6 0.000000169 0.000001107 0.000000519 31 6 0.000000218 0.000001017 0.000000253 32 1 0.000001019 -0.000001178 0.000000195 33 1 0.000000961 0.000000215 0.000000629 34 1 -0.000000170 -0.000000067 -0.000000138 35 1 -0.000000014 0.000000934 0.000000402 36 1 -0.000000035 0.000000220 0.000000076 37 1 0.000000069 -0.000000482 -0.000000158 38 1 -0.000000057 -0.000001229 -0.000000513 39 1 -0.000000650 -0.000001370 -0.000000960 40 1 -0.000000530 -0.000000608 -0.000000614 41 1 -0.000000283 0.000000076 -0.000000088 42 1 -0.000000056 0.000001089 0.000000420 43 1 0.000000268 0.000001418 0.000000762 44 1 0.000000654 0.000000454 0.000000657 45 1 0.000000551 -0.000000014 0.000000312 46 1 -0.000000767 0.000000574 -0.000000267 47 1 -0.000000753 0.000001058 -0.000000064 48 1 -0.000000645 0.000001003 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000077 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 123 DE= 1.01D-10 DEPred=-3.10D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00279 0.00332 0.00349 0.00512 0.00804 Eigenvalues --- 0.00853 0.01060 0.01310 0.01605 0.01664 Eigenvalues --- 0.01855 0.01988 0.02125 0.02134 0.02149 Eigenvalues --- 0.02179 0.02191 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02276 0.02290 Eigenvalues --- 0.02300 0.02315 0.02351 0.02374 0.02476 Eigenvalues --- 0.02530 0.02920 0.02991 0.03469 0.04411 Eigenvalues --- 0.04899 0.05120 0.05234 0.05518 0.05568 Eigenvalues --- 0.05624 0.05995 0.06762 0.07235 0.07379 Eigenvalues --- 0.07723 0.08531 0.08680 0.09630 0.12843 Eigenvalues --- 0.15305 0.15767 0.15847 0.15975 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16022 Eigenvalues --- 0.16040 0.16099 0.16309 0.17500 0.17810 Eigenvalues --- 0.19231 0.19798 0.21541 0.22023 0.22264 Eigenvalues --- 0.22885 0.23146 0.23435 0.23521 0.23718 Eigenvalues --- 0.24175 0.24603 0.24980 0.25004 0.25087 Eigenvalues --- 0.25300 0.25777 0.25952 0.26879 0.28003 Eigenvalues --- 0.28441 0.29594 0.29792 0.30639 0.31637 Eigenvalues --- 0.33183 0.33864 0.34472 0.34586 0.34716 Eigenvalues --- 0.34762 0.35076 0.35167 0.35401 0.35509 Eigenvalues --- 0.35544 0.35579 0.35609 0.35648 0.35748 Eigenvalues --- 0.36001 0.36075 0.36171 0.36630 0.37912 Eigenvalues --- 0.40131 0.40772 0.41190 0.42798 0.42913 Eigenvalues --- 0.43623 0.45480 0.46117 0.46301 0.47070 Eigenvalues --- 0.47203 0.47460 0.47639 0.48134 0.48370 Eigenvalues --- 0.48728 0.50181 0.51244 0.51505 0.52512 Eigenvalues --- 0.52887 0.54007 0.55886 0.56861 0.60253 Eigenvalues --- 0.67122 0.70036 1.30931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.12556689D-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= 2.79121631D-03 Quartic linear search produced a step of -0.90713. Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 -0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 -0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11332 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91520 -0.00000 -0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86991 -0.00000 -0.00000 0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 -0.00000 0.00000 0.00000 1.91410 A26 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 -0.00000 0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 -0.00000 0.00000 0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 -0.00000 0.00000 2.14209 A41 2.15741 -0.00000 -0.00000 0.00000 -0.00000 2.15741 A42 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24540 0.00000 -0.00000 0.00000 -0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 0.00000 2.11242 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 0.00000 2.07674 A51 2.10756 -0.00000 -0.00000 0.00000 -0.00000 2.10756 A52 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 -0.00000 0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 -0.00000 0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A60 2.08959 0.00000 -0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 -0.00000 -0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08386 0.00000 -0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 0.00000 -0.00000 0.00000 2.09195 A66 2.10604 -0.00000 -0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 -0.00000 0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 -0.00000 0.00000 2.06134 A76 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 -0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 -0.00000 0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 -0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 -0.00000 0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14183 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 -0.00000 -0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 -0.00000 -0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 0.00000 -3.11457 D5 1.27169 0.00000 0.00001 -0.00000 0.00001 1.27170 D6 -0.83569 -0.00000 0.00001 -0.00000 0.00001 -0.83568 D7 -2.93454 -0.00000 0.00001 -0.00000 0.00001 -2.93454 D8 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11833 -0.00000 -0.00001 -0.00000 -0.00001 3.11832 D10 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D12 -3.11622 0.00000 0.00001 0.00000 0.00001 -3.11621 D13 0.03448 0.00000 0.00001 0.00000 0.00001 0.03450 D14 -1.55878 -0.00000 -0.00003 -0.00000 -0.00003 -1.55881 D15 2.58207 -0.00000 -0.00003 -0.00000 -0.00004 2.58203 D16 0.54248 -0.00000 -0.00003 -0.00000 -0.00004 0.54245 D17 1.55327 -0.00000 -0.00004 -0.00001 -0.00004 1.55322 D18 -0.58907 -0.00000 -0.00004 -0.00001 -0.00005 -0.58912 D19 -2.62866 -0.00000 -0.00004 -0.00001 -0.00005 -2.62871 D20 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D22 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 0.00000 -0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 -0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 -0.00000 0.00000 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0.00000 3.13789 D100 0.00429 -0.00000 -0.00000 -0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 -0.00000 0.00000 -3.12678 D102 0.01496 -0.00000 0.00000 -0.00000 0.00000 0.01496 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 -0.00000 0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.414162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978124 7.926444 6.673795 2 9 0 -1.988853 10.819397 2.821669 3 9 0 2.368149 9.375485 -0.054394 4 8 0 1.084421 8.418276 4.470433 5 7 0 1.125777 11.197757 5.089110 6 7 0 2.143739 10.918689 5.934773 7 7 0 2.701429 12.623950 4.566420 8 7 0 -0.492433 7.381496 6.490005 9 7 0 3.769461 4.254656 11.989876 10 6 0 3.060357 11.797188 5.582704 11 6 0 1.479444 12.213723 4.284229 12 6 0 -0.101779 10.427962 5.116085 13 6 0 -0.055048 9.191346 4.179922 14 6 0 -1.351266 8.339408 4.374017 15 6 0 -1.369223 7.118133 3.444040 16 6 0 -1.478479 7.879641 5.803460 17 6 0 -2.193900 7.228579 8.034226 18 6 0 -0.874595 7.012631 7.765502 19 6 0 2.985449 4.722408 11.278444 20 6 0 0.120966 6.429658 8.682225 21 6 0 -0.114472 6.371230 10.060157 22 6 0 0.818239 5.809920 10.914100 23 6 0 2.013888 5.301705 10.397128 24 6 0 2.264368 5.361660 9.023628 25 6 0 1.322396 5.922146 8.177882 26 6 0 0.070072 9.649269 2.730202 27 6 0 1.179239 9.294625 1.966532 28 6 0 1.283831 9.733950 0.658677 29 6 0 0.321190 10.524505 0.058037 30 6 0 -0.790609 10.885541 0.808424 31 6 0 -0.892532 10.445719 2.114775 32 1 0 4.019150 11.848624 6.079466 33 1 0 0.823861 12.619189 3.527251 34 1 0 0.912129 7.972866 5.323124 35 1 0 -2.207680 8.975044 4.140847 36 1 0 -2.744170 7.002766 8.934831 37 1 0 -1.027541 6.782001 10.475305 38 1 0 0.628915 5.770739 11.980352 39 1 0 3.191596 4.967420 8.624415 40 1 0 1.511106 5.963242 7.112421 41 1 0 1.954123 8.677049 2.399296 42 1 0 0.441627 10.846934 -0.968928 43 1 0 -1.578964 11.502566 0.394467 44 1 0 -0.929816 11.080973 4.841722 45 1 0 -0.239756 10.104709 6.147101 46 1 0 -0.487238 6.499174 3.616929 47 1 0 -2.260332 6.514483 3.627480 48 1 0 -1.377473 7.428133 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917998 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647685 4.234244 4.799820 0.000000 5 N 5.482219 3.871094 5.596409 2.847804 0.000000 6 N 5.977722 5.174900 6.188858 3.085208 1.352506 7 N 7.665828 5.319710 5.658226 4.506841 2.188586 8 N 2.551354 5.245485 7.415395 2.764064 4.375495 9 N 9.341984 12.661359 13.162485 9.004843 10.139837 10 C 7.255095 5.837287 6.174194 4.069216 2.084599 11 C 6.630287 4.014015 5.260137 3.820489 1.343540 12 C 4.117938 2.996434 5.825986 2.421317 1.449209 13 C 4.045213 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994436 5.875231 2.438870 3.849319 15 C 3.697735 3.804029 5.594876 2.960443 5.057135 16 C 1.734535 4.218260 7.165790 2.938629 4.278123 17 C 1.718370 6.332990 9.531383 4.986319 5.953851 18 C 2.540022 6.338337 8.789155 4.083021 5.355357 19 C 8.187359 11.551363 12.266434 7.976362 9.148572 20 C 3.984786 7.620187 9.489796 4.756262 6.054328 21 C 4.699643 8.700299 10.839423 6.072294 7.038814 22 C 6.072252 9.922805 11.637154 6.956667 7.940647 23 C 6.758154 10.190899 11.222989 6.760372 7.982933 24 C 6.291547 9.291990 9.926332 5.609524 7.129997 25 C 4.977345 7.977246 8.988299 4.475765 6.116474 26 C 5.273666 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618424 2.346101 2.654525 3.657221 28 C 7.590322 4.070281 1.346371 4.037357 4.668667 29 C 7.836048 3.613990 2.350091 4.948532 5.139292 30 C 6.924165 2.343784 3.605895 4.797233 4.700456 31 C 5.610803 1.356928 4.059894 3.683476 3.672302 32 H 8.043543 6.911488 6.816632 4.792589 3.126666 33 H 6.810117 3.412984 5.072930 4.313369 2.133313 34 H 4.118318 4.772391 5.745001 0.977321 3.240422 35 H 2.847626 2.278103 6.220821 3.355078 4.117231 36 H 2.453610 7.246235 10.609985 6.049184 6.882152 37 H 4.423347 8.706481 11.363601 6.572386 7.290184 38 H 6.768851 10.780683 12.682832 7.975952 8.785705 39 H 7.115209 9.734194 9.768870 5.796909 7.455407 40 H 4.919324 7.364951 7.983807 3.631715 5.625159 41 H 6.569765 4.507229 2.584536 2.261184 3.778257 42 H 8.867647 4.502956 2.590950 5.991511 6.106632 43 H 7.360452 2.554612 4.506179 5.763677 5.426620 44 H 4.183672 2.295777 6.144690 3.359310 2.073718 45 H 3.538490 3.824738 6.766940 2.721896 2.044207 46 H 4.193572 4.642371 5.468548 2.623268 5.181296 47 H 3.433496 4.388087 6.569960 3.939844 5.961137 48 H 4.592873 3.471903 4.882125 3.367059 5.264926 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433059 0.000000 9 N 9.149677 11.238037 7.628201 0.000000 10 C 1.317537 1.358380 5.739673 9.921919 0.000000 11 C 2.200613 1.319532 5.666053 11.312291 2.087780 12 C 2.439962 3.603119 3.364702 10.017246 3.477301 13 C 3.301193 4.419312 2.967042 9.999658 4.296971 14 C 4.615593 5.900733 2.476407 10.045315 5.734072 15 C 5.743594 6.938585 3.180569 10.374820 6.788861 16 C 4.730064 6.442853 1.300684 8.885558 5.999745 17 C 6.069573 8.068454 2.302822 7.749391 7.381692 18 C 5.264903 7.383020 1.381667 6.857042 6.568139 19 C 8.225399 10.371417 6.488109 1.157412 9.082928 20 C 5.638395 7.871968 2.467404 5.383559 6.859842 21 C 6.541995 8.786749 3.729541 4.825831 7.718041 22 C 7.256043 9.501076 4.874458 3.505118 8.324558 23 C 7.174955 9.385368 5.086530 2.591370 8.152612 24 C 6.358943 8.532209 4.254285 3.505622 7.340953 25 C 5.538193 7.736832 2.876150 4.827002 6.653690 26 C 4.022535 4.375438 4.426659 11.337058 4.657481 27 C 4.394858 4.490087 5.188097 11.514251 4.783109 28 C 5.475421 5.062819 6.534029 12.829540 5.626637 29 C 6.165476 5.513504 7.204908 13.912957 6.296404 30 C 5.906856 5.416542 6.681886 13.776347 6.201193 31 C 4.902553 4.865368 5.356508 12.553130 5.429395 32 H 2.098305 2.151006 6.362245 9.626196 1.081065 33 H 3.229542 2.145963 6.159867 12.257977 3.146822 34 H 3.250977 5.040514 1.919407 8.150767 4.394054 35 H 5.092226 6.131474 3.316626 10.936889 6.147818 36 H 6.944526 8.962994 3.345285 7.701480 8.241103 37 H 6.912715 9.107607 4.065508 5.629621 8.111755 38 H 8.083631 10.306706 5.830598 3.487353 9.119205 39 H 6.614361 8.679287 4.894440 3.488308 7.477631 40 H 5.132595 7.229385 2.532394 5.639946 6.226969 41 H 4.190525 4.564309 4.939432 10.715980 4.592724 42 H 7.110795 6.237352 8.277523 14.915200 7.119312 43 H 6.700330 6.081485 7.437698 14.683030 6.966198 44 H 3.266166 3.955062 4.073606 10.944310 4.121105 45 H 2.527586 4.182785 2.756323 9.188850 3.751504 46 H 5.641503 6.970080 3.005509 9.657307 6.672231 47 H 6.642023 7.926302 3.474367 10.554378 7.748523 48 H 6.090406 6.952470 4.187071 11.338858 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462749 2.976865 2.526380 1.506942 2.481671 17 C 7.239309 4.809217 4.825225 3.916771 4.664986 18 C 6.686713 4.391030 4.274908 3.672835 4.350956 19 C 10.358904 8.947569 8.922165 8.919691 9.277960 20 C 7.392106 5.362220 5.284754 4.937131 5.489375 21 C 8.368790 6.395395 6.521790 6.142928 6.775342 22 C 9.241270 7.469252 7.585896 7.340146 7.892921 23 C 9.242789 7.657935 7.619937 7.538551 7.942938 24 C 8.368320 6.821654 6.596035 6.599900 6.886217 25 C 7.400618 5.630742 5.344970 5.240325 5.575344 26 C 3.313269 2.515618 1.525463 2.537334 2.997963 27 C 3.739382 3.584013 2.536381 3.621033 3.662623 28 C 4.396836 4.719116 3.806072 4.763637 4.651821 29 C 4.696351 5.076621 4.348426 5.118539 5.091747 30 C 4.358719 4.386321 3.844262 4.417079 4.634073 31 C 3.668601 3.103783 2.557277 3.122685 3.614832 32 H 3.131499 4.464129 5.221924 6.638111 7.639214 33 H 1.080373 2.860538 3.598412 4.874906 5.922682 34 H 4.402956 2.664278 1.930553 2.481555 3.076702 35 H 4.909632 2.738043 2.163825 1.091717 2.153292 36 H 8.162174 5.770357 5.884761 4.952556 5.661499 37 H 8.609181 6.547618 6.810472 6.305237 7.047582 38 H 10.073021 8.327172 8.544884 8.268948 8.869985 39 H 8.618444 7.278202 6.937994 7.076283 7.229310 40 H 6.860626 5.149804 4.633901 4.619329 4.804903 41 H 4.035636 3.830584 2.733478 3.865116 3.816588 42 H 5.526376 6.123578 5.431235 6.168404 6.054537 43 H 4.998985 5.062660 4.689748 5.088638 5.344824 44 H 2.720010 1.089653 2.184923 2.812924 4.225008 45 H 3.297557 1.089277 2.176727 2.737803 4.183524 46 H 6.080230 4.222728 2.784159 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884083 4.244457 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717551 3.027121 2.500924 3.716497 1.399122 22 C 5.973048 4.402187 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452100 2.418956 25 C 4.161078 3.753896 2.487164 3.717338 1.398343 26 C 3.869690 6.254436 5.761814 10.288139 6.767204 27 C 4.877259 7.243170 6.561538 10.529922 7.377568 28 C 6.126794 8.530546 7.910205 11.865517 8.754880 29 C 6.576017 8.989349 8.553840 12.909691 9.549056 30 C 5.870177 8.219173 7.962878 12.722583 9.092997 31 C 4.531499 6.861738 6.611893 11.479018 7.764491 32 H 6.786231 7.985480 7.083664 8.881489 7.164872 33 H 5.739791 7.647116 7.230562 11.274422 8.085673 34 H 2.440168 4.189445 3.174846 7.094361 3.780342 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820196 2.742023 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644114 2.673000 3.401445 39 H 6.184531 5.870667 4.631904 2.673275 3.401507 40 H 3.784651 4.022172 2.686876 4.590109 2.148096 41 H 4.899688 7.145389 6.290318 9.774563 6.920002 42 H 7.639166 10.054614 9.629360 13.927632 10.618846 43 H 6.510982 8.775593 8.659550 13.611222 9.864638 44 H 3.387402 5.160516 5.010284 9.858602 6.122772 45 H 2.569718 3.956266 3.547280 8.105664 4.479171 46 H 2.769326 4.791371 4.198135 8.597398 5.102153 47 H 2.685115 4.464723 4.392226 9.448122 5.588222 48 H 3.436938 5.698737 5.407189 10.257766 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031676 9.070641 9.025600 7.925007 6.718405 27 C 8.702108 9.608979 9.365628 8.151585 7.069298 28 C 10.082210 10.990382 10.724514 9.489509 8.430290 29 C 10.838907 11.846032 11.706394 10.526763 9.387013 30 C 10.316527 11.422566 11.444984 10.360296 9.132852 31 C 8.963031 10.091853 10.173766 9.140346 7.882251 32 H 7.933132 8.371706 8.094778 7.336761 6.840978 33 H 9.088252 10.046478 10.107271 9.217210 8.168678 34 H 5.104765 5.995512 5.839048 4.726593 3.538843 35 H 6.797028 8.065430 8.393813 7.543031 6.170841 36 H 2.929250 4.246310 5.260326 5.271296 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263454 9.056078 8.681119 7.414165 6.432778 42 H 11.915615 12.911998 12.743970 11.543907 10.425613 43 H 11.040874 12.198995 12.304978 11.266959 10.007024 44 H 7.076619 8.228820 8.539781 7.771853 6.543388 45 H 5.409859 6.502988 6.797829 6.086178 4.904919 46 H 6.455270 7.445002 7.325343 6.172331 4.940651 47 H 6.782667 7.941590 8.097402 7.135849 5.821767 48 H 7.837336 8.942429 8.944953 7.838038 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612864 6.429524 7.189285 7.200361 33 H 3.166056 3.689832 4.094495 4.083605 3.606116 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762725 4.037449 4.989197 5.046320 4.094280 36 H 7.308991 8.318831 9.600983 10.029783 9.215793 37 H 8.331422 9.142340 10.508217 11.151004 10.504464 38 H 10.045922 10.630015 12.013171 12.838792 12.368840 39 H 8.148948 8.191562 9.476938 10.606755 10.581674 40 H 5.904846 6.139090 7.478015 8.484419 8.322698 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920627 4.975773 4.040429 45 H 3.461014 4.488535 5.708028 6.129241 5.423524 46 H 3.319635 3.649042 4.727760 5.433467 5.217274 47 H 4.007839 4.724255 5.633813 5.956967 5.404934 48 H 2.671950 3.194771 3.927326 4.236447 3.850222 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108868 4.161424 0.000000 34 H 4.434559 5.024653 4.982095 0.000000 35 H 2.827979 7.126649 4.779805 3.483583 0.000000 36 H 7.861021 8.796474 8.574204 5.230109 5.211525 37 H 9.129048 8.394234 9.261528 5.632534 6.806432 38 H 11.022697 9.124408 10.880909 7.017710 8.931499 39 H 9.437546 7.383263 9.494041 5.012703 8.081807 40 H 7.130676 6.480355 7.591270 2.756618 5.632990 41 H 3.363420 5.278909 4.253263 3.182828 4.521328 42 H 3.383811 7.967554 4.847949 6.933365 6.052487 43 H 2.132504 7.986104 4.103018 6.554082 4.562786 44 H 2.800210 5.158834 2.677560 3.644838 2.561073 45 H 4.099031 4.602619 3.783848 2.559401 3.028849 46 H 4.242164 7.415406 6.259522 2.653507 3.060121 47 H 4.428744 8.596348 6.840302 3.881572 2.514095 48 H 3.069381 7.887896 5.750528 3.754531 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317026 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814956 10.099477 7.351516 5.456607 42 H 11.091049 12.233257 13.909948 11.582885 9.502759 43 H 9.723360 11.145003 13.113401 11.541162 9.239240 44 H 6.056170 7.087169 9.032622 8.286757 6.107810 45 H 4.864728 5.513106 7.318791 6.656050 4.598816 46 H 5.798916 6.885436 8.468958 6.399610 4.061905 47 H 5.351682 6.963049 8.869689 7.555547 5.164536 48 H 6.691899 8.110853 9.929640 8.105687 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974887 4.514112 0.000000 45 H 4.571364 7.187005 6.069620 1.770110 0.000000 46 H 3.490847 6.387166 6.050625 4.763284 4.411678 47 H 4.893543 6.870056 5.983110 4.908919 4.829176 48 H 3.557994 5.131492 4.544773 4.417732 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493522422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000005 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000011 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3610 3356. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000034 0.000000678 0.000000245 2 9 0.000000392 0.000001106 0.000000690 3 9 -0.000000394 0.000000401 -0.000000056 4 8 -0.000000126 -0.000000182 -0.000000034 5 7 0.000000951 -0.000000087 0.000000110 6 7 0.000000649 -0.000000628 0.000000304 7 7 0.000000999 -0.000000658 0.000000290 8 7 -0.000000179 0.000000198 -0.000000064 9 7 -0.000000462 -0.000002126 -0.000001150 10 6 0.000000882 -0.000000792 0.000000262 11 6 0.000000937 0.000000074 0.000000777 12 6 0.000000460 0.000000114 0.000000489 13 6 0.000000056 0.000000340 0.000000177 14 6 -0.000000272 0.000000606 0.000000171 15 6 -0.000000593 0.000000921 -0.000000015 16 6 -0.000000124 0.000000360 0.000000093 17 6 -0.000000231 0.000000346 0.000000094 18 6 -0.000000138 -0.000000100 -0.000000374 19 6 -0.000000551 -0.000001714 -0.000001055 20 6 -0.000000174 -0.000000519 -0.000000217 21 6 -0.000000156 -0.000000727 -0.000000290 22 6 -0.000000007 -0.000001148 -0.000000578 23 6 -0.000000303 -0.000001374 -0.000000762 24 6 -0.000000480 -0.000001206 -0.000000609 25 6 -0.000000329 -0.000000745 -0.000000607 26 6 -0.000000090 0.000000583 0.000000340 27 6 -0.000000030 0.000000337 -0.000000058 28 6 -0.000000193 0.000000599 0.000000064 29 6 -0.000000117 0.000000969 0.000000392 30 6 0.000000221 0.000001098 0.000000565 31 6 0.000000075 0.000001020 0.000000385 32 1 0.000001020 -0.000001128 0.000000184 33 1 0.000000952 0.000000165 0.000000657 34 1 -0.000000189 -0.000000083 -0.000000192 35 1 -0.000000027 0.000001003 0.000000333 36 1 -0.000000015 0.000000257 0.000000073 37 1 0.000000079 -0.000000516 -0.000000170 38 1 -0.000000049 -0.000001245 -0.000000513 39 1 -0.000000673 -0.000001353 -0.000000950 40 1 -0.000000569 -0.000000622 -0.000000589 41 1 -0.000000278 0.000000070 -0.000000152 42 1 -0.000000077 0.000001099 0.000000426 43 1 0.000000303 0.000001418 0.000000756 44 1 0.000000582 0.000000442 0.000000513 45 1 0.000000547 0.000000124 0.000000408 46 1 -0.000000798 0.000000530 -0.000000258 47 1 -0.000000800 0.000001055 -0.000000083 48 1 -0.000000648 0.000001042 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 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 0.000000053 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 124 DE= -1.10D-10 DEPred=-3.41D-11 R= 3.21D+00 Trust test= 3.21D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00279 0.00332 0.00349 0.00512 0.00804 Eigenvalues --- 0.00853 0.01060 0.01310 0.01605 0.01664 Eigenvalues --- 0.01855 0.01988 0.02125 0.02134 0.02149 Eigenvalues --- 0.02179 0.02191 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02276 0.02290 Eigenvalues --- 0.02300 0.02315 0.02351 0.02374 0.02476 Eigenvalues --- 0.02530 0.02920 0.02991 0.03469 0.04411 Eigenvalues --- 0.04899 0.05120 0.05234 0.05518 0.05568 Eigenvalues --- 0.05624 0.05995 0.06762 0.07235 0.07379 Eigenvalues --- 0.07723 0.08531 0.08680 0.09630 0.12843 Eigenvalues --- 0.15305 0.15767 0.15847 0.15975 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16022 Eigenvalues --- 0.16040 0.16099 0.16309 0.17500 0.17810 Eigenvalues --- 0.19231 0.19798 0.21541 0.22023 0.22264 Eigenvalues --- 0.22885 0.23146 0.23435 0.23521 0.23718 Eigenvalues --- 0.24175 0.24603 0.24980 0.25004 0.25087 Eigenvalues --- 0.25300 0.25777 0.25952 0.26879 0.28003 Eigenvalues --- 0.28441 0.29594 0.29792 0.30639 0.31637 Eigenvalues --- 0.33183 0.33864 0.34472 0.34586 0.34716 Eigenvalues --- 0.34762 0.35076 0.35167 0.35401 0.35509 Eigenvalues --- 0.35544 0.35579 0.35609 0.35648 0.35748 Eigenvalues --- 0.36001 0.36075 0.36171 0.36630 0.37912 Eigenvalues --- 0.40131 0.40772 0.41190 0.42798 0.42913 Eigenvalues --- 0.43623 0.45480 0.46117 0.46301 0.47070 Eigenvalues --- 0.47203 0.47460 0.47639 0.48134 0.48370 Eigenvalues --- 0.48728 0.50181 0.51244 0.51505 0.52512 Eigenvalues --- 0.52887 0.54007 0.55886 0.56861 0.60253 Eigenvalues --- 0.67122 0.70036 1.30931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.49724094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79121630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -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 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.868259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978129 7.926434 6.673795 2 9 0 -1.988849 10.819399 2.821669 3 9 0 2.368154 9.375477 -0.054388 4 8 0 1.084419 8.418272 4.470437 5 7 0 1.125780 11.197761 5.089103 6 7 0 2.143748 10.918694 5.934759 7 7 0 2.701425 12.623957 4.566404 8 7 0 -0.492434 7.381502 6.490009 9 7 0 3.769462 4.254653 11.989875 10 6 0 3.060362 11.797196 5.582684 11 6 0 1.479438 12.213730 4.284222 12 6 0 -0.101775 10.427964 5.116087 13 6 0 -0.055048 9.191346 4.179926 14 6 0 -1.351269 8.339413 4.374022 15 6 0 -1.369232 7.118140 3.444042 16 6 0 -1.478481 7.879643 5.803463 17 6 0 -2.193903 7.228569 8.034225 18 6 0 -0.874597 7.012628 7.765504 19 6 0 2.985450 4.722407 11.278443 20 6 0 0.120965 6.429657 8.682226 21 6 0 -0.114479 6.371215 10.060157 22 6 0 0.818234 5.809906 10.914100 23 6 0 2.013888 5.301704 10.397128 24 6 0 2.264373 5.361670 9.023631 25 6 0 1.322401 5.922157 8.177885 26 6 0 0.070074 9.649267 2.730206 27 6 0 1.179241 9.294621 1.966537 28 6 0 1.283835 9.733944 0.658681 29 6 0 0.321196 10.524499 0.058039 30 6 0 -0.790603 10.885538 0.808425 31 6 0 -0.892528 10.445719 2.114777 32 1 0 4.019158 11.848633 6.079440 33 1 0 0.823849 12.619195 3.527249 34 1 0 0.912126 7.972866 5.323130 35 1 0 -2.207680 8.975052 4.140854 36 1 0 -2.744174 7.002750 8.934829 37 1 0 -1.027552 6.781976 10.475305 38 1 0 0.628906 5.770715 11.980350 39 1 0 3.191606 4.967440 8.624417 40 1 0 1.511115 5.963262 7.112425 41 1 0 1.954124 8.677044 2.399302 42 1 0 0.441635 10.846928 -0.968925 43 1 0 -1.578956 11.502564 0.394466 44 1 0 -0.929815 11.080973 4.841725 45 1 0 -0.239747 10.104714 6.147105 46 1 0 -0.487251 6.499175 3.616930 47 1 0 -2.260345 6.514495 3.627479 48 1 0 -1.377479 7.428143 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918007 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647686 4.234244 4.799819 0.000000 5 N 5.482235 3.871089 5.596402 2.847809 0.000000 6 N 5.977743 5.174895 6.188842 3.085211 1.352505 7 N 7.665843 5.319699 5.658216 4.506851 2.188586 8 N 2.551354 5.245485 7.415392 2.764060 4.375499 9 N 9.341984 12.661360 13.162476 9.004839 10.139845 10 C 7.255115 5.837279 6.174177 4.069222 2.084599 11 C 6.630299 4.014005 5.260136 3.820499 1.343540 12 C 4.117950 2.996435 5.825984 2.421318 1.449209 13 C 4.045218 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994434 5.875232 2.438870 3.849320 15 C 3.697728 3.804023 5.594876 2.960445 5.057136 16 C 1.734535 4.218262 7.165790 2.938628 4.278129 17 C 1.718370 6.332997 9.531382 4.986319 5.953867 18 C 2.540022 6.338340 8.789152 4.083019 5.355368 19 C 8.187359 11.551363 12.266425 7.976358 9.148580 20 C 3.984786 7.620189 9.489792 4.756259 6.054338 21 C 4.699643 8.700305 10.839422 6.072295 7.038833 22 C 6.072252 9.922811 11.637151 6.956667 7.940665 23 C 6.758154 10.190900 11.222982 6.760368 7.982942 24 C 6.291547 9.291987 9.926320 5.609517 7.129997 25 C 4.977345 7.977243 8.988289 4.475757 6.116472 26 C 5.273670 2.369966 3.620786 2.360645 3.012764 27 C 6.427592 3.618425 2.346101 2.654524 3.657215 28 C 7.590324 4.070281 1.346371 4.037356 4.668659 29 C 7.836052 3.613990 2.350091 4.948531 5.139284 30 C 6.924170 2.343784 3.605895 4.797233 4.700448 31 C 5.610809 1.356928 4.059894 3.683476 3.672295 32 H 8.043565 6.911479 6.816610 4.792595 3.126666 33 H 6.810124 3.412972 5.072939 4.313380 2.133313 34 H 4.118317 4.772391 5.745001 0.977321 3.240427 35 H 2.847627 2.278102 6.220824 3.355078 4.117228 36 H 2.453610 7.246243 10.609984 6.049183 6.882170 37 H 4.423348 8.706492 11.363604 6.572391 7.290210 38 H 6.768852 10.780690 12.682832 7.975954 8.785727 39 H 7.115209 9.734188 9.768855 5.796898 7.455399 40 H 4.919324 7.364944 7.983792 3.631700 5.625148 41 H 6.569766 4.507230 2.584536 2.261183 3.778254 42 H 8.867651 4.502956 2.590950 5.991511 6.106623 43 H 7.360459 2.554612 4.506179 5.763676 5.426612 44 H 4.183681 2.295779 6.144692 3.359310 2.073718 45 H 3.538509 3.824742 6.766938 2.721895 2.044207 46 H 4.193562 4.642367 5.468549 2.623272 5.181300 47 H 3.433486 4.388079 6.569960 3.939847 5.961138 48 H 4.592868 3.471894 4.882125 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433065 0.000000 9 N 9.149689 11.238055 7.628202 0.000000 10 C 1.317537 1.358380 5.739682 9.921938 0.000000 11 C 2.200613 1.319532 5.666057 11.312303 2.087780 12 C 2.439962 3.603119 3.364701 10.017246 3.477301 13 C 3.301193 4.419313 2.967040 9.999656 4.296971 14 C 4.615596 5.900733 2.476407 10.045316 5.734075 15 C 5.743598 6.938586 3.180574 10.374825 6.788863 16 C 4.730075 6.442860 1.300684 8.885558 5.999755 17 C 6.069596 8.068472 2.302822 7.749391 7.381715 18 C 5.264920 7.383034 1.381667 6.857042 6.568158 19 C 8.225412 10.371434 6.488110 1.157412 9.082947 20 C 5.638411 7.871984 2.467404 5.383559 6.859861 21 C 6.542022 8.786775 3.729542 4.825831 7.718072 22 C 7.256069 9.501102 4.874458 3.505118 8.324588 23 C 7.174969 9.385385 5.086530 2.591370 8.152631 24 C 6.358946 8.532215 4.254285 3.505622 7.340960 25 C 5.538196 7.736836 2.876150 4.827002 6.653695 26 C 4.022528 4.375433 4.426657 11.337054 4.657473 27 C 4.394847 4.490082 5.188094 11.514244 4.783098 28 C 5.475407 5.062809 6.534026 12.829533 5.626621 29 C 6.165462 5.513489 7.204905 13.912951 6.296387 30 C 5.906845 5.416527 6.681884 13.776344 6.201177 31 C 4.902545 4.865357 5.356506 12.553127 5.429384 32 H 2.098305 2.151006 6.362255 9.626220 1.081065 33 H 3.229542 2.145963 6.159868 12.257986 3.146821 34 H 3.250983 5.040524 1.919403 8.150765 4.394063 35 H 5.092226 6.131469 3.316625 10.936889 6.147816 36 H 6.944553 8.963016 3.345285 7.701481 8.241130 37 H 6.912751 9.107641 4.065509 5.629621 8.111794 38 H 8.083663 10.306739 5.830599 3.487353 9.119242 39 H 6.614355 8.679286 4.894440 3.488307 7.477628 40 H 5.132585 7.229379 2.532393 5.639946 6.226962 41 H 4.190514 4.564309 4.939429 10.715973 4.592715 42 H 7.110780 6.237335 8.277521 14.915194 7.119293 43 H 6.700319 6.081468 7.437696 14.683027 6.966182 44 H 3.266166 3.955061 4.073601 10.944308 4.121105 45 H 2.527588 4.182785 2.756324 9.188848 3.751504 46 H 5.641510 6.970087 3.005513 9.657313 6.672239 47 H 6.642029 7.926303 3.474376 10.554389 7.748528 48 H 6.090404 6.952464 4.187074 11.338862 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976868 2.526381 1.506942 2.481671 17 C 7.239322 4.809227 4.825227 3.916771 4.664982 18 C 6.686723 4.391034 4.274908 3.672836 4.350957 19 C 10.358915 8.947569 8.922163 8.919692 9.277965 20 C 7.392117 5.362222 5.284753 4.937132 5.489378 21 C 8.368809 6.395405 6.521793 6.142930 6.775344 22 C 9.241289 7.469259 7.585898 7.340148 7.892924 23 C 9.242800 7.657935 7.619935 7.538552 7.942944 24 C 8.368323 6.821649 6.596029 6.599900 6.886224 25 C 7.400619 5.630736 5.344964 5.240325 5.575350 26 C 3.313268 2.515618 1.525463 2.537334 2.997961 27 C 3.739382 3.584012 2.536381 3.621034 3.662623 28 C 4.396833 4.719115 3.806072 4.763637 4.651820 29 C 4.696344 5.076620 4.348426 5.118539 5.091743 30 C 4.358709 4.386321 3.844262 4.417078 4.634067 31 C 3.668594 3.103783 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221924 6.638114 7.639218 33 H 1.080373 2.860538 3.598415 4.874904 5.922680 34 H 4.402965 2.664277 1.930553 2.481556 3.076706 35 H 4.909626 2.738041 2.163824 1.091717 2.153292 36 H 8.162190 5.770368 5.884764 4.952556 5.661495 37 H 8.609207 6.547633 6.810478 6.305240 7.047582 38 H 10.073045 8.327183 8.544889 8.268950 8.869987 39 H 8.618441 7.278191 6.937985 7.076282 7.229318 40 H 6.860618 5.149791 4.633891 4.619328 4.804912 41 H 4.035641 3.830583 2.733478 3.865118 3.816590 42 H 5.526368 6.123577 5.431235 6.168404 6.054533 43 H 4.998973 5.062660 4.689748 5.088637 5.344817 44 H 2.720009 1.089653 2.184922 2.812920 4.225003 45 H 3.297556 1.089277 2.176728 2.737808 4.183529 46 H 6.080237 4.222730 2.784160 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761813 10.288135 6.767202 27 C 4.877259 7.243171 6.561537 10.529916 7.377564 28 C 6.126794 8.530546 7.910203 11.865511 8.754876 29 C 6.576017 8.989351 8.553839 12.909686 9.549054 30 C 5.870178 8.219177 7.962878 12.722580 9.092997 31 C 4.531500 6.861742 6.611895 11.479016 7.764491 32 H 6.786242 7.985506 7.083685 8.881514 7.164895 33 H 5.739793 7.647124 7.230568 11.274431 8.085680 34 H 2.440166 4.189443 3.174843 7.094358 3.780339 35 H 2.120360 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742022 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899687 7.145388 6.290315 9.774556 6.919997 42 H 7.639167 10.054616 9.629360 13.927627 10.618843 43 H 6.510983 8.775598 8.659552 13.611220 9.864638 44 H 3.387401 5.160523 5.010285 9.858600 6.122771 45 H 2.569726 3.956281 3.547287 8.105663 4.479174 46 H 2.769324 4.791365 4.198135 8.597404 5.102155 47 H 2.685116 4.464720 4.392230 9.448132 5.588229 48 H 3.436938 5.698735 5.407190 10.257770 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070643 9.025598 7.925000 6.718398 27 C 8.702109 9.608978 9.365623 8.151576 7.069289 28 C 10.082211 10.990381 10.724508 9.489500 8.430281 29 C 10.838909 11.846033 11.706390 10.526755 9.387005 30 C 10.316531 11.422568 11.444982 10.360290 9.132846 31 C 8.963036 10.091856 10.173765 9.140341 7.882246 32 H 7.933169 8.371743 8.094802 7.336772 6.840987 33 H 9.088267 10.046492 10.107280 9.217211 8.168677 34 H 5.104765 5.995512 5.839045 4.726587 3.538836 35 H 6.797030 8.065431 8.393813 7.543030 6.170840 36 H 2.929249 4.246310 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056076 8.681112 7.414154 6.432767 42 H 11.915616 12.911998 12.743965 11.543898 10.425605 43 H 11.040879 12.198999 12.304976 11.266953 10.007019 44 H 7.076625 8.228825 8.539780 7.771846 6.543380 45 H 5.409869 6.502995 6.797829 6.086172 4.904912 46 H 6.455270 7.445003 7.325348 6.172339 4.940658 47 H 6.782670 7.941595 8.097412 7.135862 5.821780 48 H 7.837338 8.942432 8.944956 7.838044 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625820 5.612850 6.429505 7.189265 7.200344 33 H 3.166059 3.689840 4.094501 4.083605 3.606109 34 H 3.200410 3.617334 4.999664 5.880579 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308994 8.318831 9.600984 10.029786 9.215798 37 H 8.331428 9.142344 10.508221 11.151010 10.504472 38 H 10.045926 10.630016 12.013172 12.838795 12.368845 39 H 8.148938 8.191549 9.476925 10.606743 10.581664 40 H 5.904835 6.139076 7.478002 8.484406 8.322687 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740087 3.988218 4.920629 4.975776 4.040432 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319634 3.649042 4.727759 5.433463 5.217270 47 H 4.007836 4.724255 5.633811 5.956962 5.404926 48 H 2.671945 3.194770 3.927324 4.236442 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466173 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434558 5.024662 4.982103 0.000000 35 H 2.827981 7.126647 4.779797 3.483582 0.000000 36 H 7.861027 8.796505 8.574215 5.230108 5.211526 37 H 9.129056 8.394279 9.261548 5.632537 6.806435 38 H 11.022702 9.124453 10.880928 7.017711 8.931501 39 H 9.437537 7.383263 9.494037 5.012695 8.081806 40 H 7.130667 6.480350 7.591262 2.756605 5.632988 41 H 3.363420 5.278898 4.253274 3.182828 4.521330 42 H 3.383811 7.967531 4.847948 6.933365 6.052489 43 H 2.132504 7.986087 4.103007 6.554082 4.562787 44 H 2.800212 5.158835 2.677557 3.644836 2.561067 45 H 4.099034 4.602619 3.783846 2.559399 3.028851 46 H 4.242160 7.415415 6.259526 2.653514 3.060121 47 H 4.428737 8.596354 6.840297 3.881578 2.514094 48 H 3.069373 7.887893 5.750522 3.754534 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814958 10.099477 7.351502 5.456592 42 H 11.091051 12.233263 13.909951 11.582872 9.502747 43 H 9.723366 11.145012 13.113407 11.541152 9.239230 44 H 6.056178 7.087181 9.032630 8.286745 6.107797 45 H 4.864745 5.513124 7.318802 6.656038 4.598803 46 H 5.798909 6.885434 8.468959 6.399619 4.061915 47 H 5.351677 6.963048 8.869692 7.555563 5.164554 48 H 6.691895 8.110853 9.929641 8.105693 5.719919 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974890 4.514115 0.000000 45 H 4.571360 7.187005 6.069622 1.770110 0.000000 46 H 3.490851 6.387163 6.050619 4.763282 4.411684 47 H 4.893546 6.870051 5.983101 4.908913 4.829182 48 H 3.557996 5.131487 4.544764 4.417726 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491533184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000003 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3099 757. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000058 0.000000734 0.000000279 2 9 0.000000394 0.000001095 0.000000674 3 9 -0.000000367 0.000000398 -0.000000099 4 8 -0.000000139 -0.000000061 -0.000000009 5 7 0.000000602 -0.000000088 0.000000412 6 7 0.000000753 -0.000000536 0.000000121 7 7 0.000001047 -0.000000373 0.000000563 8 7 -0.000000219 -0.000000109 -0.000000124 9 7 -0.000000475 -0.000002118 -0.000001139 10 6 0.000001023 -0.000000890 0.000000368 11 6 0.000000959 -0.000000309 0.000000389 12 6 0.000000448 0.000000099 0.000000426 13 6 0.000000122 0.000000415 0.000000104 14 6 -0.000000200 0.000000640 0.000000202 15 6 -0.000000613 0.000000857 -0.000000037 16 6 -0.000000259 0.000000570 0.000000033 17 6 -0.000000075 0.000000248 0.000000014 18 6 -0.000000155 -0.000000007 -0.000000041 19 6 -0.000000359 -0.000001822 -0.000000923 20 6 -0.000000247 -0.000000510 -0.000000312 21 6 -0.000000097 -0.000000645 -0.000000383 22 6 -0.000000179 -0.000001073 -0.000000505 23 6 -0.000000394 -0.000001329 -0.000000754 24 6 -0.000000496 -0.000001185 -0.000000863 25 6 -0.000000435 -0.000000784 -0.000000586 26 6 -0.000000029 0.000000599 0.000000192 27 6 -0.000000190 0.000000399 0.000000029 28 6 -0.000000185 0.000000555 0.000000179 29 6 -0.000000045 0.000000975 0.000000309 30 6 0.000000139 0.000001153 0.000000506 31 6 0.000000169 0.000000912 0.000000580 32 1 0.000001026 -0.000001136 0.000000167 33 1 0.000000935 0.000000199 0.000000631 34 1 -0.000000141 -0.000000145 -0.000000153 35 1 -0.000000013 0.000000948 0.000000372 36 1 -0.000000023 0.000000273 0.000000090 37 1 0.000000092 -0.000000480 -0.000000150 38 1 -0.000000030 -0.000001204 -0.000000512 39 1 -0.000000654 -0.000001398 -0.000000958 40 1 -0.000000551 -0.000000647 -0.000000583 41 1 -0.000000327 0.000000101 -0.000000177 42 1 -0.000000071 0.000001111 0.000000386 43 1 0.000000256 0.000001442 0.000000732 44 1 0.000000658 0.000000461 0.000000556 45 1 0.000000514 0.000000049 0.000000323 46 1 -0.000000790 0.000000545 -0.000000278 47 1 -0.000000779 0.000001057 -0.000000062 48 1 -0.000000657 0.000001013 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000059 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 102 125 DE= 1.86D-11 DEPred=-5.87D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00275 0.00327 0.00359 0.00512 0.00713 Eigenvalues --- 0.00852 0.01034 0.01304 0.01567 0.01664 Eigenvalues --- 0.01852 0.01988 0.02125 0.02131 0.02144 Eigenvalues --- 0.02178 0.02191 0.02219 0.02232 0.02237 Eigenvalues --- 0.02241 0.02248 0.02265 0.02276 0.02290 Eigenvalues --- 0.02300 0.02315 0.02342 0.02359 0.02475 Eigenvalues --- 0.02530 0.02960 0.02988 0.03470 0.04404 Eigenvalues --- 0.04902 0.05078 0.05235 0.05519 0.05565 Eigenvalues --- 0.05624 0.05979 0.06759 0.07234 0.07379 Eigenvalues --- 0.07686 0.08534 0.08705 0.09630 0.12856 Eigenvalues --- 0.15303 0.15809 0.15853 0.15976 0.15983 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16023 Eigenvalues --- 0.16041 0.16105 0.16313 0.17499 0.17789 Eigenvalues --- 0.19204 0.19768 0.21560 0.22023 0.22304 Eigenvalues --- 0.22893 0.23169 0.23435 0.23510 0.23716 Eigenvalues --- 0.24177 0.24604 0.24978 0.25004 0.25090 Eigenvalues --- 0.25286 0.25772 0.25928 0.26914 0.27885 Eigenvalues --- 0.28459 0.29581 0.29782 0.30631 0.31648 Eigenvalues --- 0.33183 0.33901 0.34474 0.34587 0.34716 Eigenvalues --- 0.34761 0.35079 0.35182 0.35426 0.35509 Eigenvalues --- 0.35546 0.35580 0.35609 0.35658 0.35750 Eigenvalues --- 0.35997 0.36090 0.36212 0.36627 0.37913 Eigenvalues --- 0.40217 0.40786 0.41216 0.42798 0.42937 Eigenvalues --- 0.43622 0.45480 0.46117 0.46342 0.47065 Eigenvalues --- 0.47208 0.47460 0.47639 0.48170 0.48388 Eigenvalues --- 0.48757 0.50239 0.51290 0.51588 0.52475 Eigenvalues --- 0.52887 0.53996 0.55899 0.57308 0.60305 Eigenvalues --- 0.67147 0.70155 1.30975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-7.35784830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75096035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 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0.00000 -3.14055 D30 0.92748 0.00000 0.00000 -0.00001 -0.00001 0.92747 D31 3.04252 -0.00000 0.00000 -0.00001 -0.00001 3.04251 D32 -1.12207 -0.00000 0.00000 -0.00001 -0.00001 -1.12208 D33 3.05317 0.00000 0.00000 -0.00001 -0.00001 3.05316 D34 -1.11498 -0.00000 0.00000 -0.00001 -0.00001 -1.11499 D35 1.00362 -0.00000 0.00000 -0.00001 -0.00001 1.00361 D36 -1.13974 -0.00000 0.00000 -0.00001 -0.00001 -1.13975 D37 0.97530 -0.00000 0.00000 -0.00001 -0.00001 0.97529 D38 3.09389 -0.00000 0.00000 -0.00001 -0.00001 3.09388 D39 -1.05532 -0.00000 0.00000 0.00000 0.00000 -1.05532 D40 1.07456 -0.00000 0.00000 0.00000 0.00000 1.07456 D41 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D42 3.11847 -0.00000 0.00000 0.00000 0.00000 3.11847 D43 -1.03484 -0.00000 0.00000 0.00000 0.00000 -1.03484 D44 1.03061 -0.00000 0.00000 0.00000 0.00000 1.03061 D45 1.00825 0.00000 0.00000 0.00000 0.00000 1.00825 D46 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D47 -1.07961 0.00000 0.00000 0.00000 0.00000 -1.07961 D48 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0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000025 0.000004 NO Predicted change in Energy=-1.813830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926458 6.673803 2 9 0 -1.988858 10.819385 2.821658 3 9 0 2.368165 9.375490 -0.054382 4 8 0 1.084421 8.418285 4.470443 5 7 0 1.125766 11.197767 5.089109 6 7 0 2.143719 10.918710 5.934786 7 7 0 2.701421 12.623956 4.566420 8 7 0 -0.492433 7.381496 6.490005 9 7 0 3.769462 4.254630 11.989859 10 6 0 3.060340 11.797207 5.582717 11 6 0 1.479440 12.213724 4.284220 12 6 0 -0.101789 10.427970 5.116082 13 6 0 -0.055050 9.191349 4.179925 14 6 0 -1.351266 8.339408 4.374019 15 6 0 -1.369218 7.118131 3.444044 16 6 0 -1.478479 7.879645 5.803462 17 6 0 -2.193895 7.228593 8.034233 18 6 0 -0.874593 7.012636 7.765504 19 6 0 2.985450 4.722388 11.278431 20 6 0 0.120968 6.429658 8.682224 21 6 0 -0.114458 6.371246 10.060159 22 6 0 0.818254 5.809931 10.914099 23 6 0 2.013889 5.301692 10.397119 24 6 0 2.264357 5.361629 9.023617 25 6 0 1.322385 5.922122 8.177874 26 6 0 0.070074 9.649267 2.730204 27 6 0 1.179246 9.294628 1.966539 28 6 0 1.283841 9.733950 0.658683 29 6 0 0.321198 10.524498 0.058036 30 6 0 -0.790606 10.885530 0.808418 31 6 0 -0.892532 10.445711 2.114770 32 1 0 4.019127 11.848651 6.079490 33 1 0 0.823865 12.619180 3.527231 34 1 0 0.912126 7.972873 5.323132 35 1 0 -2.207681 8.975041 4.140845 36 1 0 -2.744163 7.002786 8.934841 37 1 0 -1.027516 6.782036 10.475311 38 1 0 0.628940 5.770764 11.980352 39 1 0 3.191575 4.967370 8.624398 40 1 0 1.511085 5.963205 7.112411 41 1 0 1.954132 8.677057 2.399308 42 1 0 0.441638 10.846925 -0.968928 43 1 0 -1.578962 11.502549 0.394455 44 1 0 -0.929827 11.080976 4.841710 45 1 0 -0.239770 10.104722 6.147099 46 1 0 -0.487234 6.499172 3.616938 47 1 0 -2.260328 6.514481 3.627481 48 1 0 -1.377463 7.428129 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917995 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647680 4.234243 4.799821 0.000000 5 N 5.482208 3.871097 5.596405 2.847802 0.000000 6 N 5.977705 5.174903 6.188864 3.085213 1.352506 7 N 7.665816 5.319717 5.658216 4.506836 2.188586 8 N 2.551354 5.245487 7.415392 2.764061 4.375501 9 N 9.341984 12.661365 13.162469 9.004837 10.139854 10 C 7.255079 5.837293 6.174197 4.069217 2.084599 11 C 6.630279 4.014021 5.260122 3.820482 1.343540 12 C 4.117929 2.996433 5.825983 2.421317 1.449209 13 C 4.045209 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875233 2.438871 3.849319 15 C 3.697742 3.804024 5.594881 2.960446 5.057135 16 C 1.734535 4.218260 7.165791 2.938627 4.278122 17 C 1.718370 6.332990 9.531382 4.986313 5.953843 18 C 2.540022 6.338339 8.789152 4.083016 5.355358 19 C 8.187359 11.551368 12.266419 7.976356 9.148588 20 C 3.984786 7.620190 9.489790 4.756257 6.054334 21 C 4.699644 8.700299 10.839411 6.072281 7.038806 22 C 6.072253 9.922807 11.637139 6.956655 7.940645 23 C 6.758154 10.190904 11.222977 6.760366 7.982946 24 C 6.291546 9.291998 9.926325 5.609526 7.130025 25 C 4.977343 7.977253 8.988295 4.475769 6.116499 26 C 5.273664 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657218 28 C 7.590323 4.070281 1.346371 4.037357 4.668664 29 C 7.836050 3.613990 2.350091 4.948532 5.139291 30 C 6.924165 2.343784 3.605895 4.797234 4.700456 31 C 5.610802 1.356928 4.059894 3.683476 3.672303 32 H 8.043524 6.911494 6.816641 4.792593 3.126666 33 H 6.810113 3.412990 5.072902 4.313358 2.133313 34 H 4.118311 4.772391 5.745002 0.977321 3.240424 35 H 2.847626 2.278100 6.220824 3.355078 4.117230 36 H 2.453610 7.246235 10.609984 6.049177 6.882142 37 H 4.423350 8.706478 11.363586 6.572369 7.290163 38 H 6.768853 10.780682 12.682815 7.975937 8.785695 39 H 7.115207 9.734205 9.768866 5.796917 7.455446 40 H 4.919320 7.364961 7.983809 3.631729 5.625199 41 H 6.569765 4.507229 2.584536 2.261186 3.778253 42 H 8.867649 4.502956 2.590950 5.991512 6.106630 43 H 7.360453 2.554612 4.506179 5.763677 5.426621 44 H 4.183665 2.295776 6.144685 3.359310 2.073718 45 H 3.538476 3.824736 6.766940 2.721898 2.044206 46 H 4.193576 4.642368 5.468555 2.623273 5.181298 47 H 3.433509 4.388080 6.569964 3.939848 5.961137 48 H 4.592882 3.471897 4.882129 3.367060 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446285 6.433061 0.000000 9 N 9.149694 11.238050 7.628200 0.000000 10 C 1.317537 1.358380 5.739676 9.921935 0.000000 11 C 2.200613 1.319532 5.666057 11.312305 2.087780 12 C 2.439961 3.603120 3.364710 10.017262 3.477301 13 C 3.301196 4.419310 2.967043 9.999658 4.296973 14 C 4.615594 5.900732 2.476406 10.045312 5.734073 15 C 5.743598 6.938584 3.180564 10.374807 6.788863 16 C 4.730061 6.442851 1.300684 8.885557 5.999742 17 C 6.069558 8.068444 2.302822 7.749391 7.381677 18 C 5.264898 7.383017 1.381667 6.857042 6.568134 19 C 8.225415 10.371429 6.488108 1.157412 9.082941 20 C 5.638397 7.871970 2.467404 5.383559 6.859842 21 C 6.541979 8.786735 3.729540 4.825831 7.718023 22 C 7.256034 9.501067 4.874456 3.505118 8.324545 23 C 7.174967 9.385377 5.086529 2.591370 8.152622 24 C 6.358976 8.532235 4.254285 3.505622 7.340984 25 C 5.538224 7.736855 2.876150 4.827002 6.653717 26 C 4.022541 4.375438 4.426659 11.337055 4.657485 27 C 4.394865 4.490081 5.188095 11.514241 4.783112 28 C 5.475428 5.062814 6.534027 12.829529 5.626641 29 C 6.165482 5.513503 7.204906 13.912949 6.296410 30 C 5.906862 5.416545 6.681885 13.776345 6.201199 31 C 4.902558 4.865371 5.356508 12.553130 5.429401 32 H 2.098305 2.151006 6.362246 9.626212 1.081065 33 H 3.229542 2.145963 6.159871 12.257990 3.146822 34 H 3.250984 5.040512 1.919403 8.150764 4.394057 35 H 5.092225 6.131475 3.316627 10.936889 6.147818 36 H 6.944507 8.962982 3.345285 7.701481 8.241084 37 H 6.912682 9.107579 4.065505 5.629622 8.111719 38 H 8.083611 10.306688 5.830596 3.487353 9.119181 39 H 6.614413 8.679328 4.894441 3.488307 7.477681 40 H 5.132646 7.229424 2.532395 5.639946 6.227016 41 H 4.190532 4.564299 4.939429 10.715968 4.592725 42 H 7.110802 6.237350 8.277522 14.915191 7.119318 43 H 6.700335 6.081491 7.437698 14.683030 6.966205 44 H 3.266164 3.955064 4.073616 10.944330 4.121105 45 H 2.527582 4.182785 2.756336 9.188872 3.751501 46 H 5.641511 6.970080 3.005500 9.657289 6.672236 47 H 6.642027 7.926301 3.474364 10.554367 7.748526 48 H 6.090409 6.952466 4.187066 11.338843 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897950 3.918816 2.562575 1.535153 0.000000 16 C 5.462749 2.976865 2.526379 1.506942 2.481671 17 C 7.239304 4.809212 4.825221 3.916772 4.664989 18 C 6.686713 4.391033 4.274907 3.672835 4.350954 19 C 10.358917 8.947584 8.922166 8.919689 9.277948 20 C 7.392111 5.362228 5.284754 4.937130 5.489369 21 C 8.368783 6.395394 6.521784 6.142926 6.775340 22 C 9.241267 7.469254 7.585891 7.340144 7.892916 23 C 9.242800 7.657948 7.619937 7.538549 7.942928 24 C 8.368344 6.821678 6.596041 6.599898 6.886203 25 C 7.400640 5.630765 5.344977 5.240324 5.575330 26 C 3.313264 2.515617 1.525463 2.537335 2.997963 27 C 3.739370 3.584011 2.536381 3.621035 3.662626 28 C 4.396824 4.719114 3.806072 4.763639 4.651824 29 C 4.696343 5.076619 4.348426 5.118541 5.091747 30 C 4.358717 4.386319 3.844262 4.417079 4.634071 31 C 3.668601 3.103782 2.557277 3.122684 3.614830 32 H 3.131499 4.464129 5.221927 6.638113 7.639218 33 H 1.080373 2.860539 3.598406 4.874904 5.922675 34 H 4.402954 2.664281 1.930554 2.481554 3.076701 35 H 4.909632 2.738041 2.163825 1.091717 2.153292 36 H 8.162167 5.770351 5.884757 4.952557 5.661504 37 H 8.609162 6.547606 6.810461 6.305235 7.047583 38 H 10.073010 8.327169 8.544877 8.268945 8.869982 39 H 8.618480 7.278233 6.938005 7.076281 7.229292 40 H 6.860660 5.149837 4.633915 4.619328 4.804885 41 H 4.035621 3.830583 2.733478 3.865119 3.816593 42 H 5.526368 6.123576 5.431235 6.168406 6.054538 43 H 4.998987 5.062659 4.689747 5.088637 5.344821 44 H 2.720014 1.089653 2.184922 2.812924 4.225006 45 H 3.297558 1.089277 2.176728 2.737804 4.183525 46 H 6.080228 4.222730 2.784161 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717551 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763200 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254434 5.761812 10.288136 6.767202 27 C 4.877259 7.243169 6.561535 10.529914 7.377563 28 C 6.126794 8.530545 7.910202 11.865507 8.754875 29 C 6.576017 8.989349 8.553838 12.909685 9.549053 30 C 5.870177 8.219173 7.962877 12.722582 9.092996 31 C 4.531499 6.861737 6.611893 11.479018 7.764491 32 H 6.786227 7.985462 7.083656 8.881503 7.164870 33 H 5.739792 7.647115 7.230565 11.274435 8.085679 34 H 2.440164 4.189438 3.174839 7.094357 3.780336 35 H 2.120359 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820196 2.742028 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870665 4.631903 2.673274 3.401507 40 H 3.784651 4.022169 2.686875 4.590109 2.148096 41 H 4.899689 7.145387 6.290314 9.774551 6.919995 42 H 7.639167 10.054614 9.629359 13.927625 10.618842 43 H 6.510982 8.775593 8.659551 13.611222 9.864639 44 H 3.387405 5.160516 5.010292 9.858621 6.122784 45 H 2.569719 3.956261 3.547286 8.105685 4.479184 46 H 2.769324 4.791371 4.198129 8.597381 5.102143 47 H 2.685117 4.464732 4.392227 9.448112 5.588219 48 H 3.436938 5.698741 5.407187 10.257753 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031670 9.070635 9.025598 7.925009 6.718408 27 C 8.702098 9.608967 9.365621 8.151583 7.069298 28 C 10.082200 10.990370 10.724505 9.489506 8.430288 29 C 10.838899 11.846024 11.706388 10.526762 9.387012 30 C 10.316523 11.422562 11.444982 10.360298 9.132855 31 C 8.963028 10.091850 10.173766 9.140350 7.882256 32 H 7.933109 8.371689 8.094787 7.336795 6.841008 33 H 9.088249 10.046478 10.107282 9.217230 8.168696 34 H 5.104753 5.995501 5.839043 4.726596 3.538848 35 H 6.797029 8.065430 8.393814 7.543032 6.170842 36 H 2.929254 4.246313 5.260326 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263441 9.056064 8.681108 7.414160 6.432776 42 H 11.915607 12.911989 12.743963 11.543904 10.425612 43 H 11.040872 12.198993 12.304978 11.266962 10.007027 44 H 7.076623 8.228828 8.539799 7.771878 6.543411 45 H 5.409860 6.502994 6.797849 6.086209 4.904949 46 H 6.455262 7.444991 7.325327 6.172311 4.940632 47 H 6.782670 7.941590 8.097394 7.135833 5.821752 48 H 7.837333 8.942423 8.944941 7.838023 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625836 5.612872 6.429533 7.189295 7.200370 33 H 3.166044 3.689811 4.094471 4.083586 3.606106 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037452 4.989200 5.046323 4.094281 36 H 7.308989 8.318829 9.600982 10.029783 9.215793 37 H 8.331411 9.142326 10.508204 11.150994 10.504457 38 H 10.045913 10.630001 12.013157 12.838781 12.368834 39 H 8.148954 8.191563 9.476937 10.606756 10.581678 40 H 5.904855 6.139096 7.478019 8.484422 8.322703 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920622 4.975768 4.040424 45 H 3.461014 4.488534 5.708027 6.129239 5.423522 46 H 3.319637 3.649047 4.727766 5.433469 5.217275 47 H 4.007838 4.724258 5.633815 5.956966 5.404930 48 H 2.671947 3.194772 3.927328 4.236447 3.850219 31 32 33 34 35 31 C 0.000000 32 H 6.466192 0.000000 33 H 3.108863 4.161424 0.000000 34 H 4.434559 5.024658 4.982090 0.000000 35 H 2.827980 7.126648 4.779806 3.483582 0.000000 36 H 7.861021 8.796450 8.574203 5.230101 5.211526 37 H 9.129041 8.394191 9.261516 5.632517 6.806432 38 H 11.022691 9.124377 10.880904 7.017696 8.931499 39 H 9.437553 7.383320 9.494069 5.012712 8.081808 40 H 7.130684 6.480407 7.591297 2.756635 5.632991 41 H 3.363420 5.278916 4.253239 3.182829 4.521331 42 H 3.383811 7.967564 4.847930 6.933366 6.052489 43 H 2.132504 7.986114 4.103014 6.554082 4.562786 44 H 2.800206 5.158834 2.677566 3.644841 2.561072 45 H 4.099030 4.602615 3.783851 2.559408 3.028846 46 H 4.242163 7.415414 6.259515 2.653507 3.060122 47 H 4.428739 8.596352 6.840295 3.881573 2.514094 48 H 3.069376 7.887900 5.750517 3.754528 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317035 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744377 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814940 10.099460 7.351516 5.456613 42 H 11.091049 12.233248 13.909937 11.582884 9.502762 43 H 9.723361 11.144998 13.113398 11.541167 9.239245 44 H 6.056169 7.087164 9.032626 8.286788 6.107841 45 H 4.864720 5.513094 7.318791 6.656089 4.598857 46 H 5.798918 6.885434 8.468950 6.399585 4.061880 47 H 5.351692 6.963059 8.869692 7.555526 5.164514 48 H 6.691904 8.110854 9.929635 8.105667 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974882 4.514108 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490856 6.387169 6.050624 4.763285 4.411682 47 H 4.893548 6.870056 5.983104 4.908917 4.829178 48 H 3.557997 5.131492 4.544769 4.417728 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494566905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1653 162. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000283 0.000000713 0.000000287 2 9 0.000000322 0.000001153 0.000000688 3 9 -0.000000400 0.000000378 -0.000000063 4 8 -0.000000122 -0.000000046 -0.000000223 5 7 0.000000778 -0.000000200 0.000000254 6 7 0.000000819 -0.000000766 0.000000303 7 7 0.000001020 -0.000000717 0.000000382 8 7 -0.000000293 0.000000263 0.000000068 9 7 -0.000000389 -0.000002167 -0.000001058 10 6 0.000000878 -0.000000644 0.000000150 11 6 0.000000912 0.000000206 0.000000708 12 6 0.000000497 0.000000218 0.000000410 13 6 0.000000003 0.000000221 0.000000257 14 6 -0.000000137 0.000000761 0.000000061 15 6 -0.000000636 0.000000835 -0.000000042 16 6 0.000000190 0.000000212 0.000000272 17 6 -0.000000072 0.000000233 0.000000102 18 6 -0.000000082 -0.000000052 -0.000000505 19 6 -0.000000720 -0.000001601 -0.000001244 20 6 -0.000000254 -0.000000492 -0.000000369 21 6 -0.000000109 -0.000000764 -0.000000246 22 6 -0.000000029 -0.000001211 -0.000000587 23 6 -0.000000220 -0.000001414 -0.000000697 24 6 -0.000000494 -0.000001125 -0.000000563 25 6 -0.000000355 -0.000000718 -0.000000579 26 6 -0.000000016 0.000000573 0.000000287 27 6 -0.000000095 0.000000327 -0.000000010 28 6 -0.000000243 0.000000629 0.000000012 29 6 -0.000000061 0.000000935 0.000000423 30 6 0.000000202 0.000001124 0.000000577 31 6 0.000000144 0.000001009 0.000000307 32 1 0.000001001 -0.000001198 0.000000153 33 1 0.000000933 0.000000206 0.000000712 34 1 -0.000000223 -0.000000160 -0.000000141 35 1 -0.000000043 0.000000978 0.000000355 36 1 -0.000000073 0.000000243 0.000000084 37 1 0.000000025 -0.000000560 -0.000000157 38 1 -0.000000090 -0.000001287 -0.000000543 39 1 -0.000000649 -0.000001291 -0.000000953 40 1 -0.000000524 -0.000000576 -0.000000563 41 1 -0.000000291 0.000000043 -0.000000135 42 1 -0.000000066 0.000001094 0.000000420 43 1 0.000000297 0.000001436 0.000000766 44 1 0.000000653 0.000000474 0.000000589 45 1 0.000000512 0.000000053 0.000000383 46 1 -0.000000776 0.000000562 -0.000000250 47 1 -0.000000784 0.000001067 -0.000000058 48 1 -0.000000656 0.000001043 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002167 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000130 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 126 DE= -3.18D-12 DEPred=-1.81D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00275 0.00327 0.00359 0.00512 0.00713 Eigenvalues --- 0.00852 0.01034 0.01304 0.01567 0.01664 Eigenvalues --- 0.01852 0.01988 0.02125 0.02131 0.02144 Eigenvalues --- 0.02178 0.02191 0.02219 0.02232 0.02237 Eigenvalues --- 0.02241 0.02248 0.02265 0.02276 0.02290 Eigenvalues --- 0.02300 0.02315 0.02342 0.02359 0.02475 Eigenvalues --- 0.02530 0.02960 0.02988 0.03470 0.04404 Eigenvalues --- 0.04902 0.05078 0.05235 0.05519 0.05565 Eigenvalues --- 0.05624 0.05979 0.06759 0.07234 0.07379 Eigenvalues --- 0.07686 0.08534 0.08705 0.09630 0.12856 Eigenvalues --- 0.15303 0.15809 0.15853 0.15976 0.15983 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16023 Eigenvalues --- 0.16041 0.16105 0.16313 0.17499 0.17789 Eigenvalues --- 0.19204 0.19768 0.21560 0.22023 0.22304 Eigenvalues --- 0.22893 0.23169 0.23435 0.23510 0.23716 Eigenvalues --- 0.24177 0.24604 0.24978 0.25004 0.25090 Eigenvalues --- 0.25286 0.25772 0.25928 0.26914 0.27885 Eigenvalues --- 0.28459 0.29581 0.29782 0.30631 0.31648 Eigenvalues --- 0.33183 0.33901 0.34474 0.34587 0.34716 Eigenvalues --- 0.34761 0.35079 0.35182 0.35426 0.35509 Eigenvalues --- 0.35546 0.35580 0.35609 0.35658 0.35750 Eigenvalues --- 0.35997 0.36090 0.36212 0.36627 0.37913 Eigenvalues --- 0.40217 0.40786 0.41216 0.42798 0.42937 Eigenvalues --- 0.43622 0.45480 0.46117 0.46342 0.47065 Eigenvalues --- 0.47208 0.47460 0.47639 0.48170 0.48388 Eigenvalues --- 0.48757 0.50239 0.51290 0.51588 0.52475 Eigenvalues --- 0.52887 0.53996 0.55899 0.57308 0.60305 Eigenvalues --- 0.67147 0.70155 1.30975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.12669455D-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= 2.75096036D-03 Quartic linear search produced a step of -0.37565. Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55587 0.00000 -0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 -0.00000 0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 -0.00000 0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 -0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 -0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 -0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 0.00000 0.00000 -0.00000 0.00000 2.15740 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 -0.00000 0.00000 2.08640 A47 2.20647 -0.00000 -0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 -0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 -0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 -0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 -0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 -0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 -0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 -0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 -0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 -0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 0.00000 -0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 -0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 -0.00000 -0.00000 -0.00001 3.11344 D3 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00683 D4 -3.11457 0.00000 -0.00000 0.00000 -0.00000 -3.11457 D5 1.27170 0.00000 -0.00000 0.00000 0.00000 1.27170 D6 -0.83567 -0.00000 -0.00000 0.00000 0.00000 -0.83567 D7 -2.93453 0.00000 -0.00000 0.00000 0.00000 -2.93453 D8 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 -0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 0.00000 -0.00000 0.00001 0.00001 0.03450 D14 -1.55882 0.00000 0.00000 -0.00001 -0.00000 -1.55882 D15 2.58203 0.00000 0.00000 -0.00001 -0.00000 2.58202 D16 0.54244 0.00000 0.00000 -0.00001 -0.00000 0.54244 D17 1.55321 0.00000 0.00001 -0.00001 -0.00001 1.55321 D18 -0.58913 0.00000 0.00001 -0.00001 -0.00001 -0.58913 D19 -2.62871 0.00000 0.00001 -0.00001 -0.00001 -2.62872 D20 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D25 3.13336 0.00000 -0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 -0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.390276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978122 7.926456 6.673800 2 9 0 -1.988860 10.819394 2.821662 3 9 0 2.368148 9.375484 -0.054393 4 8 0 1.084421 8.418289 4.470438 5 7 0 1.125772 11.197762 5.089112 6 7 0 2.143721 10.918699 5.934793 7 7 0 2.701440 12.623936 4.566422 8 7 0 -0.492432 7.381499 6.490005 9 7 0 3.769462 4.254644 11.989866 10 6 0 3.060350 11.797188 5.582723 11 6 0 1.479456 12.213714 4.284221 12 6 0 -0.101788 10.427973 5.116081 13 6 0 -0.055051 9.191353 4.179923 14 6 0 -1.351265 8.339410 4.374019 15 6 0 -1.369213 7.118130 3.444047 16 6 0 -1.478478 7.879647 5.803462 17 6 0 -2.193897 7.228587 8.034229 18 6 0 -0.874594 7.012635 7.765503 19 6 0 2.985450 4.722399 11.278436 20 6 0 0.120967 6.429659 8.682224 21 6 0 -0.114469 6.371229 10.060156 22 6 0 0.818242 5.809916 10.914098 23 6 0 2.013889 5.301699 10.397122 24 6 0 2.264367 5.361655 9.023623 25 6 0 1.322395 5.922144 8.177879 26 6 0 0.070069 9.649271 2.730201 27 6 0 1.179237 9.294628 1.966532 28 6 0 1.283828 9.733949 0.658676 29 6 0 0.321187 10.524500 0.058033 30 6 0 -0.790614 10.885536 0.808418 31 6 0 -0.892537 10.445718 2.114770 32 1 0 4.019137 11.848624 6.079497 33 1 0 0.823886 12.619172 3.527228 34 1 0 0.912128 7.972877 5.323127 35 1 0 -2.207682 8.975039 4.140843 36 1 0 -2.744166 7.002777 8.934836 37 1 0 -1.027537 6.782002 10.475306 38 1 0 0.628919 5.770734 11.980349 39 1 0 3.191594 4.967414 8.624407 40 1 0 1.511104 5.963242 7.112418 41 1 0 1.954122 8.677054 2.399299 42 1 0 0.441624 10.846926 -0.968932 43 1 0 -1.578970 11.502557 0.394458 44 1 0 -0.929821 11.080984 4.841709 45 1 0 -0.239773 10.104724 6.147097 46 1 0 -0.487227 6.499174 3.616944 47 1 0 -2.260322 6.514479 3.627483 48 1 0 -1.377456 7.428126 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.714980 5.416649 0.000000 4 O 4.647683 4.234244 4.799820 0.000000 5 N 5.482209 3.871102 5.596414 2.847795 0.000000 6 N 5.977702 5.174908 6.188880 3.085207 1.352506 7 N 7.665819 5.319725 5.658220 4.506820 2.188586 8 N 2.551355 5.245490 7.415393 2.764065 4.375494 9 N 9.341983 12.661366 13.162480 9.004843 10.139842 10 C 7.255077 5.837299 6.174210 4.069204 2.084599 11 C 6.630284 4.014029 5.260123 3.820468 1.343540 12 C 4.117933 2.996433 5.825987 2.421316 1.449209 13 C 4.045211 2.869670 4.882134 1.407275 2.499330 14 C 2.847137 2.994438 5.875229 2.438870 3.849318 15 C 3.697740 3.804035 5.594873 2.960442 5.057133 16 C 1.734535 4.218262 7.165789 2.938629 4.278118 17 C 1.718370 6.332992 9.531382 4.986318 5.953844 18 C 2.540022 6.338341 8.789153 4.083021 5.355354 19 C 8.187359 11.551370 12.266429 7.976362 9.148577 20 C 3.984786 7.620193 9.489794 4.756263 6.054328 21 C 4.699643 8.700305 10.839421 6.072293 7.038813 22 C 6.072252 9.922813 11.637150 6.956667 7.940649 23 C 6.758154 10.190906 11.222985 6.760372 7.982937 24 C 6.291547 9.291996 9.926327 5.609526 7.130002 25 C 4.977345 7.977251 8.988296 4.475767 6.116477 26 C 5.273664 2.369967 3.620786 2.360646 3.012772 27 C 6.427588 3.618425 2.346101 2.654525 3.657224 28 C 7.590321 4.070281 1.346371 4.037357 4.668672 29 C 7.836048 3.613990 2.350091 4.948532 5.139300 30 C 6.924164 2.343784 3.605895 4.797234 4.700464 31 C 5.610802 1.356928 4.059894 3.683476 3.672309 32 H 8.043520 6.911500 6.816655 4.792580 3.126666 33 H 6.810122 3.413000 5.072896 4.313344 2.133313 34 H 4.118315 4.772392 5.745000 0.977321 3.240416 35 H 2.847626 2.278106 6.220819 3.355078 4.117236 36 H 2.453610 7.246237 10.609983 6.049182 6.882145 37 H 4.423348 8.706489 11.363599 6.572385 7.290182 38 H 6.768851 10.780691 12.682829 7.975951 8.785707 39 H 7.115208 9.734199 9.768865 5.796911 7.455412 40 H 4.919324 7.364955 7.983802 3.631718 5.625162 41 H 6.569763 4.507229 2.584536 2.261184 3.778257 42 H 8.867647 4.502956 2.590949 5.991512 6.106640 43 H 7.360453 2.554612 4.506179 5.763677 5.426630 44 H 4.183676 2.295775 6.144684 3.359309 2.073718 45 H 3.538477 3.824733 6.766944 2.721900 2.044206 46 H 4.193573 4.642378 5.468551 2.623268 5.181291 47 H 3.433506 4.388090 6.569954 3.939844 5.961135 48 H 4.592881 3.471911 4.882116 3.367054 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446274 6.433051 0.000000 9 N 9.149677 11.238027 7.628200 0.000000 10 C 1.317537 1.358380 5.739663 9.921910 0.000000 11 C 2.200613 1.319532 5.666050 11.312289 2.087780 12 C 2.439961 3.603119 3.364710 10.017259 3.477301 13 C 3.301196 4.419305 2.967045 9.999661 4.296970 14 C 4.615591 5.900729 2.476406 10.045312 5.734068 15 C 5.743592 6.938577 3.180561 10.374805 6.788854 16 C 4.730053 6.442845 1.300684 8.885557 5.999733 17 C 6.069554 8.068445 2.302823 7.749391 7.381673 18 C 5.264889 7.383010 1.381667 6.857041 6.568124 19 C 8.225397 10.371407 6.488108 1.157412 9.082917 20 C 5.638386 7.871959 2.467404 5.383559 6.859828 21 C 6.541982 8.786740 3.729541 4.825830 7.718025 22 C 7.256034 9.501067 4.874457 3.505118 8.324543 23 C 7.174951 9.385358 5.086529 2.591370 8.152600 24 C 6.358944 8.532198 4.254284 3.505622 7.340944 25 C 5.538192 7.736821 2.876149 4.827002 6.653680 26 C 4.022548 4.375438 4.426661 11.337059 4.657489 27 C 4.394876 4.490081 5.188097 11.514249 4.783119 28 C 5.475441 5.062818 6.534028 12.829537 5.626652 29 C 6.165496 5.513512 7.204908 13.912956 6.296423 30 C 5.906872 5.416556 6.681888 13.776350 6.201211 31 C 4.902565 4.865378 5.356510 12.553133 5.429409 32 H 2.098305 2.151006 6.362231 9.626180 1.081065 33 H 3.229542 2.145963 6.159867 12.257977 3.146822 34 H 3.250973 5.040495 1.919407 8.150768 4.394041 35 H 5.092227 6.131480 3.316627 10.936890 6.147821 36 H 6.944505 8.962985 3.345285 7.701481 8.241083 37 H 6.912698 9.107600 4.065508 5.629621 8.111737 38 H 8.083620 10.306698 5.830598 3.487353 9.119190 39 H 6.614368 8.679275 4.894439 3.488307 7.477625 40 H 5.132598 7.229374 2.532392 5.639946 6.226962 41 H 4.190542 4.564295 4.939430 10.715977 4.592729 42 H 7.110816 6.237362 8.277524 14.915199 7.119333 43 H 6.700345 6.081504 7.437700 14.683033 6.966217 44 H 3.266164 3.955065 4.073620 10.944329 4.121106 45 H 2.527582 4.182786 2.756334 9.188871 3.751502 46 H 5.641499 6.970066 3.005495 9.657285 6.672221 47 H 6.642020 7.926295 3.474362 10.554364 7.748517 48 H 6.090405 6.952462 4.187063 11.338840 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391203 1.551710 0.000000 14 C 4.799091 2.544395 1.563218 0.000000 15 C 5.897947 3.918816 2.562574 1.535153 0.000000 16 C 5.462746 2.976866 2.526380 1.506942 2.481671 17 C 7.239307 4.809218 4.825224 3.916771 4.664984 18 C 6.686710 4.391036 4.274909 3.672835 4.350950 19 C 10.358902 8.947582 8.922168 8.919689 9.277946 20 C 7.392105 5.362230 5.284757 4.937130 5.489365 21 C 8.368790 6.395405 6.521792 6.142928 6.775334 22 C 9.241271 7.469263 7.585899 7.340145 7.892911 23 C 9.242788 7.657948 7.619940 7.538549 7.942925 24 C 8.368317 6.821668 6.596038 6.599897 6.886202 25 C 7.400614 5.630754 5.344973 5.240323 5.575330 26 C 3.313264 2.515618 1.525463 2.537334 2.997963 27 C 3.739368 3.584013 2.536381 3.621032 3.662620 28 C 4.396826 4.719117 3.806072 4.763636 4.651820 29 C 4.696350 5.076621 4.348426 5.118540 5.091748 30 C 4.358725 4.386321 3.844262 4.417080 4.634076 31 C 3.668607 3.103782 2.557277 3.122686 3.614836 32 H 3.131499 4.464128 5.221923 6.638107 7.639207 33 H 1.080373 2.860539 3.598401 4.874906 5.922674 34 H 4.402940 2.664280 1.930554 2.481553 3.076695 35 H 4.909639 2.738046 2.163825 1.091717 2.153292 36 H 8.162173 5.770357 5.884760 4.952556 5.661499 37 H 8.609183 6.547626 6.810474 6.305238 7.047576 38 H 10.073023 8.327183 8.544887 8.268947 8.869976 39 H 8.618439 7.278215 6.937998 7.076279 7.229293 40 H 6.860619 5.149816 4.633905 4.619325 4.804887 41 H 4.035616 3.830585 2.733478 3.865114 3.816582 42 H 5.526375 6.123578 5.431235 6.168405 6.054538 43 H 4.998997 5.062660 4.689748 5.088640 5.344828 44 H 2.720016 1.089653 2.184923 2.812931 4.225013 45 H 3.297559 1.089277 2.176728 2.737801 4.183522 46 H 6.080219 4.222728 2.784160 2.169376 1.091283 47 H 6.848249 4.710693 3.511988 2.171191 1.091842 48 H 5.884076 4.244456 2.834369 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533136 1.473560 4.226147 0.000000 21 C 4.717551 3.027121 2.500925 3.716496 1.399122 22 C 5.973048 4.402187 3.771720 2.451984 2.418994 23 C 6.320138 5.196308 4.265683 1.433957 2.792189 24 C 5.542437 4.933605 3.763200 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761814 10.288140 6.767206 27 C 4.877258 7.243169 6.561537 10.529921 7.377567 28 C 6.126793 8.530545 7.910204 11.865515 8.754879 29 C 6.576017 8.989349 8.553840 12.909691 9.549057 30 C 5.870178 8.219174 7.962879 12.722586 9.093000 31 C 4.531500 6.861739 6.611896 11.479021 7.764494 32 H 6.786216 7.985456 7.083644 8.881472 7.164852 33 H 5.739792 7.647122 7.230565 11.274422 8.085676 34 H 2.440166 4.189443 3.174845 7.094362 3.780342 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205162 6.597051 2.932792 37 H 4.820197 2.742023 2.723897 4.581599 2.158321 38 H 6.858758 5.066112 4.644114 2.673000 3.401445 39 H 6.184529 5.870667 4.631903 2.673274 3.401507 40 H 3.784650 4.022172 2.686876 4.590108 2.148096 41 H 4.899686 7.145387 6.290316 9.774559 6.919999 42 H 7.639166 10.054614 9.629360 13.927631 10.618846 43 H 6.510983 8.775595 8.659553 13.611225 9.864641 44 H 3.387411 5.160527 5.010298 9.858621 6.122789 45 H 2.569716 3.956264 3.547287 8.105684 4.479186 46 H 2.769322 4.791364 4.198123 8.597376 5.102136 47 H 2.685117 4.464726 4.392222 9.448109 5.588214 48 H 3.436938 5.698738 5.407183 10.257749 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070643 9.025602 7.925008 6.718407 27 C 8.702108 9.608978 9.365627 8.151583 7.069297 28 C 10.082209 10.990381 10.724512 9.489507 8.430288 29 C 10.838908 11.846033 11.706394 10.526762 9.387012 30 C 10.316530 11.422570 11.444987 10.360298 9.132854 31 C 8.963036 10.091857 10.173770 9.140349 7.882254 32 H 7.933108 8.371683 8.094759 7.336747 6.840964 33 H 9.088259 10.046484 10.107273 9.217207 8.168675 34 H 5.104764 5.995512 5.839049 4.726595 3.538846 35 H 6.797031 8.065432 8.393814 7.543031 6.170840 36 H 2.929250 4.246310 5.260326 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397015 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263451 9.056075 8.681116 7.414162 6.432775 42 H 11.915616 12.911999 12.743969 11.543905 10.425612 43 H 11.040879 12.199000 12.304981 11.266961 10.007026 44 H 7.076637 8.228839 8.539800 7.771871 6.543405 45 H 5.409872 6.503004 6.797849 6.086199 4.904938 46 H 6.455254 7.444983 7.325322 6.172309 4.940630 47 H 6.782661 7.941582 8.097390 7.135835 5.821754 48 H 7.837328 8.942418 8.944937 7.838021 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625840 5.612879 6.429546 7.189309 7.200383 33 H 3.166039 3.689803 4.094466 4.083587 3.606111 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762725 4.037448 4.989196 5.046320 4.094281 36 H 7.308991 8.318830 9.600982 10.029783 9.215794 37 H 8.331424 9.142339 10.508217 11.151006 10.504468 38 H 10.045925 10.630014 12.013170 12.838793 12.368845 39 H 8.148949 8.191560 9.476935 10.606753 10.581674 40 H 5.904847 6.139088 7.478012 8.484417 8.322698 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920621 4.975766 4.040423 45 H 3.461014 4.488537 5.708030 6.129241 5.423522 46 H 3.319639 3.649044 4.727764 5.433473 5.217282 47 H 4.007837 4.724251 5.633809 5.956965 5.404934 48 H 2.671947 3.194763 3.927320 4.236446 3.850225 31 32 33 34 35 31 C 0.000000 32 H 6.466200 0.000000 33 H 3.108866 4.161424 0.000000 34 H 4.434559 5.024641 4.982078 0.000000 35 H 2.827981 7.126650 4.779816 3.483582 0.000000 36 H 7.861022 8.796446 8.574212 5.230107 5.211526 37 H 9.129052 8.394207 9.261539 5.632533 6.806436 38 H 11.022702 9.124384 10.880918 7.017709 8.931502 39 H 9.437548 7.383254 9.494034 5.012706 8.081806 40 H 7.130678 6.480345 7.591262 2.756622 5.632988 41 H 3.363420 5.278920 4.253229 3.182827 4.521326 42 H 3.383811 7.967581 4.847932 6.933365 6.052486 43 H 2.132504 7.986127 4.103023 6.554082 4.562788 44 H 2.800205 5.158834 2.677568 3.644842 2.561083 45 H 4.099029 4.602616 3.783852 2.559409 3.028846 46 H 4.242171 7.415396 6.259509 2.653499 3.060121 47 H 4.428744 8.596341 6.840298 3.881568 2.514094 48 H 3.069385 7.887892 5.750518 3.754521 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221336 8.814953 10.099474 7.351513 5.456604 42 H 11.091049 12.233259 13.909949 11.582882 9.502757 43 H 9.723362 11.145009 13.113407 11.541163 9.239240 44 H 6.056180 7.087187 9.032642 8.286773 6.107825 45 H 4.864725 5.513116 7.318806 6.656072 4.598836 46 H 5.798910 6.885423 8.468940 6.399586 4.061883 47 H 5.351685 6.963046 8.869681 7.555531 5.164522 48 H 6.691900 8.110848 9.929629 8.105667 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974880 4.514107 0.000000 45 H 4.571368 7.187005 6.069616 1.770110 0.000000 46 H 3.490846 6.387173 6.050633 4.763289 4.411677 47 H 4.893537 6.870054 5.983111 4.908925 4.829175 48 H 3.557982 5.131492 4.544779 4.417736 4.745066 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495350454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000018 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1619 1400. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000133 0.000000587 0.000000144 2 9 0.000000455 0.000001071 0.000000682 3 9 -0.000000338 0.000000394 -0.000000108 4 8 -0.000000233 -0.000000292 0.000000035 5 7 0.000000943 -0.000000096 0.000000251 6 7 0.000000639 -0.000000579 0.000000071 7 7 0.000001176 -0.000000502 0.000000290 8 7 -0.000000137 0.000000240 -0.000000014 9 7 -0.000000490 -0.000002118 -0.000001181 10 6 0.000000882 -0.000000898 0.000000420 11 6 0.000000783 -0.000000016 0.000000754 12 6 0.000000386 0.000000057 0.000000449 13 6 0.000000144 0.000000494 0.000000072 14 6 -0.000000228 0.000000575 0.000000202 15 6 -0.000000631 0.000000892 -0.000000044 16 6 -0.000000503 0.000000437 -0.000000228 17 6 -0.000000090 0.000000439 0.000000103 18 6 -0.000000246 -0.000000284 -0.000000031 19 6 -0.000000340 -0.000001836 -0.000000848 20 6 -0.000000153 -0.000000463 -0.000000274 21 6 -0.000000170 -0.000000795 -0.000000371 22 6 -0.000000082 -0.000001072 -0.000000501 23 6 -0.000000444 -0.000001308 -0.000000799 24 6 -0.000000469 -0.000001238 -0.000000780 25 6 -0.000000362 -0.000000648 -0.000000575 26 6 0.000000004 0.000000545 0.000000279 27 6 -0.000000174 0.000000413 0.000000014 28 6 -0.000000160 0.000000526 0.000000220 29 6 -0.000000079 0.000000975 0.000000275 30 6 0.000000153 0.000001150 0.000000565 31 6 0.000000109 0.000000864 0.000000634 32 1 0.000001025 -0.000001087 0.000000186 33 1 0.000000922 0.000000176 0.000000652 34 1 -0.000000112 -0.000000033 -0.000000276 35 1 0.000000021 0.000001071 0.000000374 36 1 0.000000017 0.000000286 0.000000068 37 1 0.000000103 -0.000000487 -0.000000168 38 1 -0.000000016 -0.000001224 -0.000000513 39 1 -0.000000662 -0.000001401 -0.000000947 40 1 -0.000000586 -0.000000669 -0.000000580 41 1 -0.000000288 0.000000105 -0.000000189 42 1 -0.000000079 0.000001117 0.000000396 43 1 0.000000278 0.000001438 0.000000733 44 1 0.000000623 0.000000403 0.000000554 45 1 0.000000565 0.000000164 0.000000364 46 1 -0.000000825 0.000000543 -0.000000301 47 1 -0.000000802 0.000001044 -0.000000065 48 1 -0.000000665 0.000001039 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000063 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 102 127 DE= -3.37D-11 DEPred=-2.39D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00277 0.00318 0.00361 0.00512 0.00660 Eigenvalues --- 0.00852 0.01022 0.01315 0.01577 0.01665 Eigenvalues --- 0.01854 0.01988 0.02118 0.02127 0.02137 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02244 0.02248 0.02265 0.02277 0.02291 Eigenvalues --- 0.02300 0.02309 0.02338 0.02355 0.02478 Eigenvalues --- 0.02536 0.02930 0.02993 0.03470 0.04416 Eigenvalues --- 0.04893 0.05053 0.05234 0.05520 0.05562 Eigenvalues --- 0.05625 0.05971 0.06759 0.07183 0.07380 Eigenvalues --- 0.07666 0.08534 0.08726 0.09639 0.12860 Eigenvalues --- 0.15293 0.15827 0.15879 0.15976 0.15986 Eigenvalues --- 0.15999 0.16002 0.16004 0.16010 0.16024 Eigenvalues --- 0.16039 0.16112 0.16322 0.17506 0.17766 Eigenvalues --- 0.19192 0.19746 0.21539 0.22023 0.22322 Eigenvalues --- 0.22844 0.23155 0.23440 0.23501 0.23716 Eigenvalues --- 0.24177 0.24598 0.24979 0.25004 0.25086 Eigenvalues --- 0.25285 0.25769 0.25921 0.26929 0.27961 Eigenvalues --- 0.28456 0.29576 0.29781 0.30627 0.31678 Eigenvalues --- 0.33183 0.33929 0.34473 0.34590 0.34715 Eigenvalues --- 0.34764 0.35074 0.35198 0.35431 0.35509 Eigenvalues --- 0.35546 0.35581 0.35609 0.35670 0.35750 Eigenvalues --- 0.35995 0.36094 0.36227 0.36635 0.37915 Eigenvalues --- 0.40293 0.40823 0.41212 0.42800 0.42966 Eigenvalues --- 0.43622 0.45473 0.46117 0.46351 0.47065 Eigenvalues --- 0.47214 0.47460 0.47678 0.48173 0.48390 Eigenvalues --- 0.48749 0.50255 0.51277 0.51707 0.52506 Eigenvalues --- 0.52887 0.53991 0.55905 0.57854 0.60329 Eigenvalues --- 0.67270 0.70630 1.30971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.21475602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77424346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.156250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926442 6.673796 2 9 0 -1.988852 10.819394 2.821667 3 9 0 2.368157 9.375485 -0.054387 4 8 0 1.084419 8.418275 4.470438 5 7 0 1.125775 11.197761 5.089107 6 7 0 2.143736 10.918697 5.934772 7 7 0 2.701424 12.623955 4.566415 8 7 0 -0.492434 7.381497 6.490005 9 7 0 3.769463 4.254650 11.989870 10 6 0 3.060353 11.797197 5.582701 11 6 0 1.479439 12.213726 4.284225 12 6 0 -0.101781 10.427964 5.116086 13 6 0 -0.055049 9.191346 4.179925 14 6 0 -1.351268 8.339409 4.374019 15 6 0 -1.369226 7.118135 3.444040 16 6 0 -1.478481 7.879641 5.803460 17 6 0 -2.193900 7.228578 8.034227 18 6 0 -0.874596 7.012630 7.765502 19 6 0 2.985451 4.722404 11.278440 20 6 0 0.120966 6.429657 8.682225 21 6 0 -0.114468 6.371234 10.060158 22 6 0 0.818245 5.809924 10.914100 23 6 0 2.013889 5.301702 10.397125 24 6 0 2.264365 5.361651 9.023625 25 6 0 1.322393 5.922139 8.177880 26 6 0 0.070074 9.649267 2.730205 27 6 0 1.179243 9.294624 1.966537 28 6 0 1.283836 9.733949 0.658682 29 6 0 0.321196 10.524502 0.058039 30 6 0 -0.790605 10.885538 0.808424 31 6 0 -0.892530 10.445717 2.114775 32 1 0 4.019146 11.848637 6.079464 33 1 0 0.823856 12.619188 3.527245 34 1 0 0.912126 7.972864 5.323128 35 1 0 -2.207681 8.975046 4.140848 36 1 0 -2.744169 7.002765 8.934833 37 1 0 -1.027534 6.782010 10.475307 38 1 0 0.628923 5.770747 11.980352 39 1 0 3.191590 4.967406 8.624409 40 1 0 1.511100 5.963231 7.112418 41 1 0 1.954127 8.677049 2.399303 42 1 0 0.441635 10.846931 -0.968925 43 1 0 -1.578959 11.502562 0.394465 44 1 0 -0.929819 11.080973 4.841720 45 1 0 -0.239757 10.104714 6.147103 46 1 0 -0.487245 6.499171 3.616931 47 1 0 -2.260339 6.514489 3.627474 48 1 0 -1.377469 7.428137 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918000 0.000000 3 F 8.714982 5.416650 0.000000 4 O 4.647684 4.234243 4.799820 0.000000 5 N 5.482223 3.871091 5.596404 2.847807 0.000000 6 N 5.977727 5.174898 6.188852 3.085212 1.352505 7 N 7.665832 5.319706 5.658218 4.506845 2.188586 8 N 2.551354 5.245484 7.415392 2.764060 4.375498 9 N 9.341984 12.661359 13.162475 9.004838 10.139843 10 C 7.255099 5.837284 6.174187 4.069221 2.084599 11 C 6.630290 4.014011 5.260132 3.820492 1.343540 12 C 4.117941 2.996433 5.825984 2.421318 1.449209 13 C 4.045214 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849320 15 C 3.697735 3.804024 5.594877 2.960445 5.057136 16 C 1.734535 4.218260 7.165790 2.938628 4.278127 17 C 1.718370 6.332991 9.531382 4.986317 5.953854 18 C 2.540022 6.338338 8.789152 4.083017 5.355361 19 C 8.187359 11.551363 12.266425 7.976357 9.148578 20 C 3.984786 7.620187 9.489792 4.756258 6.054332 21 C 4.699644 8.700298 10.839417 6.072288 7.038814 22 C 6.072253 9.922805 11.637146 6.956661 7.940649 23 C 6.758154 10.190899 11.222981 6.760367 7.982938 24 C 6.291547 9.291991 9.926325 5.609522 7.130007 25 C 4.977345 7.977247 8.988294 4.475763 6.116483 26 C 5.273667 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654524 3.657217 28 C 7.590323 4.070281 1.346371 4.037356 4.668661 29 C 7.836050 3.613990 2.350091 4.948531 5.139287 30 C 6.924167 2.343784 3.605895 4.797233 4.700451 31 C 5.610804 1.356928 4.059894 3.683476 3.672298 32 H 8.043547 6.911485 6.816625 4.792595 3.126666 33 H 6.810119 3.412980 5.072925 4.313372 2.133313 34 H 4.118315 4.772390 5.745001 0.977321 3.240427 35 H 2.847627 2.278101 6.220823 3.355078 4.117230 36 H 2.453610 7.246237 10.609984 6.049181 6.882155 37 H 4.423349 8.706480 11.363595 6.572379 7.290181 38 H 6.768853 10.780681 12.682824 7.975945 8.785704 39 H 7.115208 9.734196 9.768864 5.796909 7.455419 40 H 4.919322 7.364953 7.983804 3.631716 5.625173 41 H 6.569766 4.507229 2.584536 2.261184 3.778254 42 H 8.867649 4.502956 2.590950 5.991511 6.106626 43 H 7.360455 2.554612 4.506179 5.763676 5.426615 44 H 4.183674 2.295776 6.144689 3.359310 2.073718 45 H 3.538495 3.824738 6.766939 2.721897 2.044207 46 H 4.193568 4.642370 5.468553 2.623273 5.181301 47 H 3.433497 4.388079 6.569960 3.939847 5.961138 48 H 4.592875 3.471897 4.882123 3.367057 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446286 6.433062 0.000000 9 N 9.149684 11.238045 7.628202 0.000000 10 C 1.317537 1.358380 5.739678 9.921929 0.000000 11 C 2.200613 1.319532 5.666056 11.312297 2.087780 12 C 2.439962 3.603120 3.364703 10.017248 3.477301 13 C 3.301194 4.419312 2.967041 9.999655 4.296972 14 C 4.615596 5.900734 2.476407 10.045314 5.734074 15 C 5.743598 6.938585 3.180571 10.374820 6.788863 16 C 4.730069 6.442857 1.300684 8.885558 5.999750 17 C 6.069577 8.068458 2.302822 7.749391 7.381696 18 C 5.264908 7.383024 1.381667 6.857042 6.568145 19 C 8.225406 10.371425 6.488109 1.157412 9.082937 20 C 5.638401 7.871974 2.467404 5.383559 6.859849 21 C 6.541996 8.786750 3.729541 4.825831 7.718043 22 C 7.256045 9.501079 4.874457 3.505118 8.324561 23 C 7.174962 9.385375 5.086530 2.591370 8.152620 24 C 6.358956 8.532221 4.254286 3.505622 7.340968 25 C 5.538206 7.736843 2.876151 4.827002 6.653703 26 C 4.022534 4.375436 4.426657 11.337053 4.657479 27 C 4.394855 4.490083 5.188095 11.514244 4.783105 28 C 5.475416 5.062812 6.534026 12.829532 5.626631 29 C 6.165471 5.513496 7.204905 13.912950 6.296398 30 C 5.906852 5.416535 6.681884 13.776343 6.201187 31 C 4.902550 4.865363 5.356506 12.553127 5.429391 32 H 2.098305 2.151006 6.362250 9.626208 1.081065 33 H 3.229541 2.145963 6.159868 12.257982 3.146822 34 H 3.250984 5.040520 1.919403 8.150764 4.394062 35 H 5.092226 6.131473 3.316626 10.936889 6.147818 36 H 6.944530 8.962998 3.345285 7.701480 8.241107 37 H 6.912712 9.107604 4.065507 5.629621 8.111752 38 H 8.083630 10.306706 5.830597 3.487353 9.119205 39 H 6.614379 8.679304 4.894441 3.488307 7.477651 40 H 5.132613 7.229402 2.532395 5.639946 6.226988 41 H 4.190523 4.564306 4.939430 10.715972 4.592721 42 H 7.110790 6.237343 8.277521 14.915193 7.119304 43 H 6.700325 6.081477 7.437696 14.683027 6.966191 44 H 3.266165 3.955062 4.073606 10.944313 4.121105 45 H 2.527585 4.182785 2.756327 9.188854 3.751503 46 H 5.641511 6.970086 3.005508 9.657305 6.672239 47 H 6.642028 7.926302 3.474374 10.554386 7.748527 48 H 6.090404 6.952464 4.187071 11.338856 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563219 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976867 2.526380 1.506942 2.481671 17 C 7.239312 4.809218 4.825224 3.916772 4.664987 18 C 6.686716 4.391032 4.274907 3.672836 4.350957 19 C 10.358910 8.947571 8.922163 8.919691 9.277961 20 C 7.392111 5.362222 5.284752 4.937131 5.489377 21 C 8.368791 6.395395 6.521787 6.142928 6.775344 22 C 9.241272 7.469251 7.585893 7.340146 7.892924 23 C 9.242795 7.657937 7.619935 7.538551 7.942940 24 C 8.368330 6.821660 6.596035 6.599900 6.886217 25 C 7.400627 5.630747 5.344970 5.240326 5.575344 26 C 3.313267 2.515617 1.525462 2.537334 2.997962 27 C 3.739378 3.584011 2.536381 3.621034 3.662624 28 C 4.396831 4.719114 3.806072 4.763638 4.651821 29 C 4.696345 5.076619 4.348426 5.118539 5.091745 30 C 4.358713 4.386320 3.844261 4.417078 4.634069 31 C 3.668597 3.103782 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221925 6.638114 7.639218 33 H 1.080373 2.860538 3.598412 4.874905 5.922678 34 H 4.402962 2.664280 1.930553 2.481554 3.076703 35 H 4.909630 2.738042 2.163825 1.091717 2.153292 36 H 8.162177 5.770358 5.884760 4.952557 5.661500 37 H 8.609178 6.547614 6.810467 6.305237 7.047585 38 H 10.073020 8.327170 8.544880 8.268947 8.869988 39 H 8.618458 7.278209 6.937995 7.076283 7.229309 40 H 6.860639 5.149813 4.633904 4.619329 4.804902 41 H 4.035634 3.830583 2.733478 3.865118 3.816591 42 H 5.526369 6.123576 5.431235 6.168404 6.054535 43 H 4.998979 5.062659 4.689747 5.088637 5.344819 44 H 2.720011 1.089653 2.184922 2.812923 4.225005 45 H 3.297556 1.089277 2.176729 2.737807 4.183528 46 H 6.080235 4.222731 2.784162 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027123 2.500925 3.716497 1.399122 22 C 5.973049 4.402189 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792189 24 C 5.542439 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254435 5.761812 10.288135 6.767201 27 C 4.877259 7.243169 6.561536 10.529916 7.377564 28 C 6.126794 8.530545 7.910203 11.865510 8.754876 29 C 6.576016 8.989349 8.553838 12.909686 9.549053 30 C 5.870177 8.219174 7.962877 12.722580 9.092995 31 C 4.531499 6.861738 6.611893 11.479015 7.764490 32 H 6.786236 7.985485 7.083671 8.881501 7.164879 33 H 5.739793 7.647118 7.230564 11.274427 8.085676 34 H 2.440166 4.189441 3.174841 7.094358 3.780338 35 H 2.120359 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066114 4.644115 2.672999 3.401445 39 H 6.184531 5.870666 4.631904 2.673274 3.401507 40 H 3.784652 4.022171 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774555 6.919997 42 H 7.639166 10.054614 9.629359 13.927626 10.618843 43 H 6.510982 8.775594 8.659550 13.611219 9.864637 44 H 3.387403 5.160518 5.010286 9.858605 6.122774 45 H 2.569724 3.956270 3.547284 8.105668 4.479175 46 H 2.769324 4.791368 4.198133 8.597396 5.102151 47 H 2.685118 4.464729 4.392232 9.448129 5.588230 48 H 3.436938 5.698739 5.407190 10.257764 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031673 9.070637 9.025597 7.925005 6.718404 27 C 8.702103 9.608972 9.365622 8.151581 7.069295 28 C 10.082205 10.990375 10.724508 9.489505 8.430286 29 C 10.838903 11.846027 11.706389 10.526760 9.387010 30 C 10.316524 11.422563 11.444981 10.360294 9.132851 31 C 8.963029 10.091850 10.173764 9.140345 7.882251 32 H 7.933135 8.371710 8.094788 7.336779 6.840994 33 H 9.088252 10.046479 10.107276 9.217218 8.168685 34 H 5.104759 5.995506 5.839044 4.726592 3.538842 35 H 6.797029 8.065430 8.393813 7.543032 6.170841 36 H 2.929252 4.246312 5.260326 5.271296 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263448 9.056070 8.681112 7.414160 6.432774 42 H 11.915611 12.911993 12.743965 11.543903 10.425610 43 H 11.040873 12.198993 12.304976 11.266957 10.007023 44 H 7.076618 8.228820 8.539784 7.771858 6.543393 45 H 5.409859 6.502988 6.797833 6.086186 4.904927 46 H 6.455269 7.445001 7.325341 6.172329 4.940648 47 H 6.782676 7.941600 8.097410 7.135855 5.821773 48 H 7.837337 8.942430 8.944951 7.838036 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612860 6.429518 7.189279 7.200356 33 H 3.166053 3.689829 4.094490 4.083598 3.606108 34 H 3.200410 3.617334 4.999664 5.880579 5.636089 35 H 2.762726 4.037451 4.989199 5.046322 4.094281 36 H 7.308991 8.318830 9.600983 10.029784 9.215794 37 H 8.331417 9.142334 10.508211 11.150999 10.504461 38 H 10.045917 10.630008 12.013164 12.838786 12.368837 39 H 8.148947 8.191559 9.476934 10.606752 10.581672 40 H 5.904847 6.139089 7.478013 8.484417 8.322697 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319637 3.649047 4.727764 5.433468 5.217274 47 H 4.007836 4.724255 5.633811 5.956962 5.404926 48 H 2.671945 3.194768 3.927323 4.236442 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466181 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434558 5.024662 4.982099 0.000000 35 H 2.827979 7.126649 4.779801 3.483582 0.000000 36 H 7.861022 8.796478 8.574206 5.230105 5.211526 37 H 9.129045 8.394231 9.261526 5.632527 6.806432 38 H 11.022693 9.124408 10.880908 7.017703 8.931499 39 H 9.437545 7.383287 9.494052 5.012704 8.081808 40 H 7.130677 6.480377 7.591280 2.756621 5.632991 41 H 3.363420 5.278907 4.253261 3.182828 4.521330 42 H 3.383811 7.967546 4.847941 6.933365 6.052488 43 H 2.132504 7.986098 4.103010 6.554081 4.562786 44 H 2.800209 5.158834 2.677560 3.644839 2.561070 45 H 4.099031 4.602618 3.783847 2.559405 3.028850 46 H 4.242164 7.415416 6.259524 2.653510 3.060122 47 H 4.428737 8.596354 6.840296 3.881576 2.514093 48 H 3.069374 7.887895 5.750520 3.754528 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317030 0.000000 38 H 4.708589 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744380 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814949 10.099469 7.351512 5.456606 42 H 11.091049 12.233253 13.909942 11.582881 9.502757 43 H 9.723362 11.145001 13.113399 11.541161 9.239240 44 H 6.056172 7.087167 9.032621 8.286764 6.107818 45 H 4.864731 5.513104 7.318789 6.656060 4.598828 46 H 5.798913 6.885436 8.468957 6.399607 4.061901 47 H 5.351688 6.963059 8.869699 7.555552 5.164540 48 H 6.691901 8.110855 9.929640 8.105683 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974885 4.514111 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490855 6.387168 6.050624 4.763285 4.411684 47 H 4.893546 6.870051 5.983101 4.908915 4.829182 48 H 3.557993 5.131488 4.544767 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493931726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000024 -0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2339 2303. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000172 0.000000749 0.000000334 2 9 0.000000299 0.000001135 0.000000664 3 9 -0.000000397 0.000000401 -0.000000069 4 8 -0.000000114 0.000000004 -0.000000114 5 7 0.000000542 -0.000000177 0.000000391 6 7 0.000000758 -0.000000505 0.000000358 7 7 0.000001022 -0.000000561 0.000000548 8 7 -0.000000280 -0.000000135 -0.000000122 9 7 -0.000000538 -0.000002097 -0.000001191 10 6 0.000001016 -0.000000759 0.000000230 11 6 0.000000985 -0.000000224 0.000000333 12 6 0.000000558 0.000000200 0.000000409 13 6 0.000000070 0.000000232 0.000000230 14 6 -0.000000198 0.000000658 0.000000080 15 6 -0.000000689 0.000000840 -0.000000077 16 6 0.000000125 0.000000537 0.000000344 17 6 -0.000000056 0.000000210 0.000000046 18 6 -0.000000071 0.000000098 -0.000000274 19 6 -0.000000239 -0.000001871 -0.000000837 20 6 -0.000000280 -0.000000521 -0.000000361 21 6 -0.000000084 -0.000000662 -0.000000369 22 6 -0.000000302 -0.000001080 -0.000000518 23 6 -0.000000386 -0.000001338 -0.000000793 24 6 -0.000000497 -0.000001119 -0.000000914 25 6 -0.000000458 -0.000000754 -0.000000569 26 6 0.000000035 0.000000619 0.000000204 27 6 -0.000000142 0.000000360 0.000000011 28 6 -0.000000239 0.000000614 0.000000071 29 6 -0.000000042 0.000000957 0.000000392 30 6 0.000000152 0.000001117 0.000000506 31 6 0.000000202 0.000000987 0.000000395 32 1 0.000000997 -0.000001175 0.000000169 33 1 0.000000963 0.000000195 0.000000626 34 1 -0.000000194 -0.000000130 -0.000000063 35 1 -0.000000010 0.000000966 0.000000384 36 1 -0.000000075 0.000000247 0.000000091 37 1 0.000000065 -0.000000522 -0.000000139 38 1 -0.000000055 -0.000001254 -0.000000501 39 1 -0.000000621 -0.000001356 -0.000000947 40 1 -0.000000509 -0.000000605 -0.000000568 41 1 -0.000000314 0.000000087 -0.000000142 42 1 -0.000000069 0.000001093 0.000000403 43 1 0.000000263 0.000001425 0.000000746 44 1 0.000000634 0.000000465 0.000000568 45 1 0.000000512 0.000000013 0.000000340 46 1 -0.000000751 0.000000563 -0.000000249 47 1 -0.000000759 0.000001068 -0.000000053 48 1 -0.000000656 0.000001008 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000067 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 128 DE= 9.09D-13 DEPred=-1.16D-11 R=-7.87D-02 Trust test=-7.87D-02 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00277 0.00318 0.00361 0.00512 0.00660 Eigenvalues --- 0.00852 0.01022 0.01315 0.01577 0.01665 Eigenvalues --- 0.01854 0.01988 0.02118 0.02127 0.02137 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02244 0.02248 0.02265 0.02277 0.02291 Eigenvalues --- 0.02300 0.02309 0.02338 0.02355 0.02478 Eigenvalues --- 0.02536 0.02930 0.02993 0.03470 0.04416 Eigenvalues --- 0.04893 0.05053 0.05234 0.05520 0.05562 Eigenvalues --- 0.05625 0.05971 0.06759 0.07183 0.07380 Eigenvalues --- 0.07666 0.08534 0.08726 0.09639 0.12860 Eigenvalues --- 0.15293 0.15827 0.15879 0.15976 0.15986 Eigenvalues --- 0.15999 0.16002 0.16004 0.16010 0.16024 Eigenvalues --- 0.16039 0.16112 0.16322 0.17506 0.17766 Eigenvalues --- 0.19192 0.19746 0.21539 0.22023 0.22322 Eigenvalues --- 0.22844 0.23155 0.23440 0.23501 0.23716 Eigenvalues --- 0.24177 0.24598 0.24979 0.25004 0.25086 Eigenvalues --- 0.25285 0.25769 0.25921 0.26929 0.27961 Eigenvalues --- 0.28456 0.29576 0.29781 0.30627 0.31678 Eigenvalues --- 0.33183 0.33929 0.34473 0.34590 0.34715 Eigenvalues --- 0.34764 0.35074 0.35198 0.35431 0.35509 Eigenvalues --- 0.35546 0.35581 0.35609 0.35670 0.35750 Eigenvalues --- 0.35995 0.36094 0.36227 0.36635 0.37915 Eigenvalues --- 0.40293 0.40823 0.41212 0.42800 0.42966 Eigenvalues --- 0.43622 0.45473 0.46117 0.46351 0.47065 Eigenvalues --- 0.47214 0.47460 0.47678 0.48173 0.48390 Eigenvalues --- 0.48749 0.50255 0.51277 0.51707 0.52506 Eigenvalues --- 0.52887 0.53991 0.55905 0.57854 0.60329 Eigenvalues --- 0.67270 0.70630 1.30971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-9.54084298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77424343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 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-3.12677 D102 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 -0.00000 -0.00000 -0.01156 D106 3.12685 0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.673139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978124 7.926458 6.673809 2 9 0 -1.988866 10.819383 2.821647 3 9 0 2.368165 9.375477 -0.054377 4 8 0 1.084417 8.418298 4.470450 5 7 0 1.125768 11.197773 5.089108 6 7 0 2.143705 10.918726 5.934808 7 7 0 2.701448 12.623930 4.566407 8 7 0 -0.492434 7.381508 6.490011 9 7 0 3.769468 4.254622 11.989848 10 6 0 3.060341 11.797203 5.582730 11 6 0 1.479466 12.213705 4.284199 12 6 0 -0.101793 10.427986 5.116077 13 6 0 -0.055055 9.191360 4.179928 14 6 0 -1.351271 8.339420 4.374027 15 6 0 -1.369226 7.118141 3.444054 16 6 0 -1.478480 7.879656 5.803470 17 6 0 -2.193897 7.228588 8.034236 18 6 0 -0.874594 7.012639 7.765508 19 6 0 2.985456 4.722383 11.278422 20 6 0 0.120969 6.429659 8.682225 21 6 0 -0.114470 6.371213 10.060156 22 6 0 0.818243 5.809895 10.914093 23 6 0 2.013893 5.301689 10.397114 24 6 0 2.264373 5.361661 9.023615 25 6 0 1.322400 5.922155 8.177876 26 6 0 0.070070 9.649269 2.730204 27 6 0 1.179243 9.294626 1.966543 28 6 0 1.283839 9.733940 0.658685 29 6 0 0.321197 10.524483 0.058032 30 6 0 -0.790609 10.885518 0.808409 31 6 0 -0.892537 10.445708 2.114763 32 1 0 4.019122 11.848648 6.079516 33 1 0 0.823907 12.619150 3.527188 34 1 0 0.912123 7.972891 5.323143 35 1 0 -2.207686 8.975052 4.140855 36 1 0 -2.744166 7.002773 8.934842 37 1 0 -1.027540 6.781977 10.475309 38 1 0 0.628918 5.770700 11.980344 39 1 0 3.191603 4.967429 8.624397 40 1 0 1.511111 5.963266 7.112416 41 1 0 1.954129 8.677060 2.399317 42 1 0 0.441638 10.846904 -0.968935 43 1 0 -1.578966 11.502533 0.394441 44 1 0 -0.929826 11.080996 4.841697 45 1 0 -0.239783 10.104746 6.147096 46 1 0 -0.487239 6.499184 3.616945 47 1 0 -2.260333 6.514489 3.627496 48 1 0 -1.377476 7.428136 2.397818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647681 4.234244 4.799819 0.000000 5 N 5.482218 3.871111 5.596405 2.847794 0.000000 6 N 5.977702 5.174918 6.188888 3.085218 1.352506 7 N 7.665829 5.319739 5.658195 4.506810 2.188586 8 N 2.551354 5.245492 7.415386 2.764058 4.375498 9 N 9.341984 12.661375 13.162453 9.004835 10.139858 10 C 7.255080 5.837311 6.174208 4.069207 2.084599 11 C 6.630297 4.014040 5.260092 3.820454 1.343540 12 C 4.117943 2.996438 5.825982 2.421317 1.449209 13 C 4.045214 2.869671 4.882134 1.407275 2.499329 14 C 2.847137 2.994433 5.875234 2.438871 3.849318 15 C 3.697736 3.804016 5.594879 2.960450 5.057134 16 C 1.734535 4.218265 7.165789 2.938625 4.278121 17 C 1.718370 6.333003 9.531380 4.986313 5.953854 18 C 2.540022 6.338349 8.789146 4.083014 5.355363 19 C 8.187359 11.551378 12.266404 7.976354 9.148592 20 C 3.984786 7.620200 9.489781 4.756255 6.054339 21 C 4.699644 8.700321 10.839412 6.072289 7.038834 22 C 6.072253 9.922828 11.637137 6.956662 7.940671 23 C 6.758154 10.190914 11.222964 6.760364 7.982951 24 C 6.291546 9.291996 9.926300 5.609513 7.130005 25 C 4.977344 7.977249 8.988272 4.475754 6.116477 26 C 5.273669 2.369967 3.620786 2.360645 3.012772 27 C 6.427592 3.618425 2.346101 2.654524 3.657218 28 C 7.590326 4.070281 1.346371 4.037356 4.668667 29 C 7.836055 3.613990 2.350091 4.948531 5.139298 30 C 6.924173 2.343783 3.605894 4.797233 4.700467 31 C 5.610810 1.356928 4.059894 3.683476 3.672313 32 H 8.043520 6.911513 6.816662 4.792586 3.126666 33 H 6.810141 3.413011 5.072844 4.313323 2.133313 34 H 4.118310 4.772392 5.745000 0.977321 3.240414 35 H 2.847628 2.278102 6.220829 3.355078 4.117231 36 H 2.453610 7.246250 10.609981 6.049177 6.882157 37 H 4.423350 8.706511 11.363597 6.572384 7.290209 38 H 6.768852 10.780710 12.682819 7.975948 8.785733 39 H 7.115207 9.734193 9.768831 5.796896 7.455410 40 H 4.919322 7.364944 7.983774 3.631699 5.625152 41 H 6.569764 4.507230 2.584536 2.261183 3.778247 42 H 8.867655 4.502956 2.590949 5.991511 6.106638 43 H 7.360463 2.554611 4.506179 5.763676 5.426635 44 H 4.183691 2.295781 6.144679 3.359309 2.073720 45 H 3.538486 3.824736 6.766940 2.721901 2.044205 46 H 4.193571 4.642359 5.468546 2.623275 5.181293 47 H 3.433497 4.388074 6.569965 3.939849 5.961136 48 H 4.592875 3.471884 4.882133 3.367067 5.264925 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433049 0.000000 9 N 9.149694 11.238037 7.628200 0.000000 10 C 1.317537 1.358380 5.739663 9.921923 0.000000 11 C 2.200613 1.319532 5.666050 11.312301 2.087780 12 C 2.439960 3.603119 3.364717 10.017276 3.477300 13 C 3.301203 4.419300 2.967044 9.999661 4.296972 14 C 4.615594 5.900726 2.476406 10.045312 5.734069 15 C 5.743604 6.938572 3.180563 10.374802 6.788861 16 C 4.730054 6.442846 1.300684 8.885557 5.999733 17 C 6.069555 8.068454 2.302822 7.749392 7.381676 18 C 5.264893 7.383015 1.381667 6.857042 6.568127 19 C 8.225413 10.371416 6.488108 1.157412 9.082929 20 C 5.638393 7.871964 2.467403 5.383559 6.859833 21 C 6.541997 8.786760 3.729542 4.825831 7.718040 22 C 7.256051 9.501087 4.874458 3.505118 8.324559 23 C 7.174965 9.385366 5.086529 2.591370 8.152610 24 C 6.358951 8.532192 4.254282 3.505622 7.340944 25 C 5.538195 7.736813 2.876147 4.827002 6.653676 26 C 4.022557 4.375431 4.426658 11.337054 4.657494 27 C 4.394885 4.490063 5.188091 11.514233 4.783120 28 C 5.475451 5.062800 6.534023 12.829519 5.626654 29 C 6.165506 5.513504 7.204905 13.912943 6.296430 30 C 5.906883 5.416557 6.681886 13.776345 6.201221 31 C 4.902576 4.865381 5.356510 12.553133 5.429418 32 H 2.098305 2.151006 6.362230 9.626193 1.081065 33 H 3.229542 2.145963 6.159867 12.257988 3.146822 34 H 3.250980 5.040486 1.919400 8.150762 4.394041 35 H 5.092223 6.131476 3.316626 10.936889 6.147817 36 H 6.944506 8.962998 3.345285 7.701482 8.241087 37 H 6.912715 9.107628 4.065510 5.629622 8.111756 38 H 8.083641 10.306726 5.830599 3.487354 9.119211 39 H 6.614372 8.679260 4.894436 3.488307 7.477619 40 H 5.132594 7.229351 2.532388 5.639946 6.226948 41 H 4.190548 4.564269 4.939423 10.715955 4.592724 42 H 7.110826 6.237353 8.277520 14.915184 7.119339 43 H 6.700356 6.081511 7.437700 14.683032 6.966229 44 H 3.266161 3.955070 4.073630 10.944351 4.121106 45 H 2.527576 4.182787 2.756346 9.188896 3.751498 46 H 5.641516 6.970059 3.005500 9.657284 6.672229 47 H 6.642028 7.926291 3.474361 10.554357 7.748521 48 H 6.090421 6.952458 4.187066 11.338840 6.994758 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391195 1.551711 0.000000 14 C 4.799086 2.544394 1.563218 0.000000 15 C 5.897938 3.918817 2.562576 1.535153 0.000000 16 C 5.462748 2.976871 2.526380 1.506942 2.481671 17 C 7.239321 4.809230 4.825226 3.916772 4.664982 18 C 6.686719 4.391048 4.274910 3.672835 4.350949 19 C 10.358913 8.947598 8.922168 8.919688 9.277943 20 C 7.392113 5.362243 5.284757 4.937129 5.489364 21 C 8.368813 6.395427 6.521798 6.142930 6.775332 22 C 9.241293 7.469285 7.585903 7.340147 7.892909 23 C 9.242798 7.657963 7.619940 7.538549 7.942923 24 C 8.368313 6.821675 6.596033 6.599894 6.886201 25 C 7.400608 5.630759 5.344967 5.240320 5.575330 26 C 3.313251 2.515617 1.525463 2.537335 2.997960 27 C 3.739343 3.584010 2.536381 3.621035 3.662625 28 C 4.396801 4.719113 3.806072 4.763639 4.651822 29 C 4.696333 5.076619 4.348426 5.118541 5.091743 30 C 4.358720 4.386321 3.844262 4.417079 4.634065 31 C 3.668605 3.103784 2.557278 3.122684 3.614824 32 H 3.131499 4.464128 5.221928 6.638109 7.639218 33 H 1.080373 2.860540 3.598387 4.874897 5.922655 34 H 4.402930 2.664281 1.930554 2.481555 3.076706 35 H 4.909635 2.738040 2.163824 1.091717 2.153292 36 H 8.162191 5.770371 5.884763 4.952557 5.661495 37 H 8.609216 6.547653 6.810483 6.305242 7.047574 38 H 10.073053 8.327209 8.544894 8.268950 8.869973 39 H 8.618425 7.278217 6.937988 7.076275 7.229292 40 H 6.860598 5.149811 4.633892 4.619319 4.804888 41 H 4.035585 3.830580 2.733477 3.865119 3.816594 42 H 5.526359 6.123576 5.431235 6.168406 6.054533 43 H 4.998999 5.062661 4.689748 5.088638 5.344813 44 H 2.720022 1.089653 2.184923 2.812930 4.225010 45 H 3.297561 1.089277 2.176728 2.737801 4.183526 46 H 6.080206 4.222730 2.784159 2.169375 1.091283 47 H 6.848242 4.710693 3.511989 2.171192 1.091842 48 H 5.884065 4.244455 2.834373 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605415 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771720 2.451984 2.418994 23 C 6.320138 5.196309 4.265683 1.433958 2.792189 24 C 5.542435 4.933605 3.763200 2.452099 2.418956 25 C 4.161075 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761814 10.288135 6.767203 27 C 4.877258 7.243168 6.561533 10.529906 7.377558 28 C 6.126794 8.530545 7.910200 11.865498 8.754870 29 C 6.576018 8.989352 8.553839 12.909679 9.549051 30 C 5.870180 8.219181 7.962881 12.722582 9.092999 31 C 4.531502 6.861746 6.611898 11.479021 7.764496 32 H 6.786215 7.985454 7.083643 8.881483 7.164853 33 H 5.739795 7.647142 7.230576 11.274434 8.085686 34 H 2.440162 4.189436 3.174837 7.094355 3.780334 35 H 2.120359 4.267171 4.332011 9.797897 5.703131 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820200 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644114 2.673000 3.401445 39 H 6.184527 5.870667 4.631903 2.673274 3.401507 40 H 3.784646 4.022173 2.686875 4.590108 2.148096 41 H 4.899686 7.145383 6.290308 9.774539 6.919986 42 H 7.639168 10.054618 9.629359 13.927617 10.618840 43 H 6.510985 8.775603 8.659557 13.611225 9.864643 44 H 3.387419 5.160545 5.010315 9.858642 6.122806 45 H 2.569722 3.956279 3.547304 8.105708 4.479206 46 H 2.769324 4.791364 4.198125 8.597376 5.102138 47 H 2.685114 4.464718 4.392217 9.448101 5.588209 48 H 3.436938 5.698734 5.407183 10.257749 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070645 9.025598 7.924997 6.718396 27 C 8.702104 9.608971 9.365614 8.151564 7.069280 28 C 10.082206 10.990374 10.724497 9.489486 8.430269 29 C 10.838909 11.846031 11.706384 10.526745 9.386996 30 C 10.316537 11.422574 11.444983 10.360286 9.132843 31 C 8.963044 10.091864 10.173770 9.140342 7.882246 32 H 7.933118 8.371695 8.094767 7.336747 6.840960 33 H 9.088285 10.046509 10.107283 9.217201 8.168667 34 H 5.104759 5.995506 5.839041 4.726585 3.538834 35 H 6.797033 8.065434 8.393814 7.543028 6.170837 36 H 2.929249 4.246310 5.260328 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263442 9.056063 8.681097 7.414138 6.432754 42 H 11.915616 12.911996 12.743958 11.543886 10.425595 43 H 11.040890 12.199009 12.304981 11.266952 10.007017 44 H 7.076664 8.228866 8.539820 7.771881 6.543412 45 H 5.409899 6.503032 6.797872 6.086215 4.904951 46 H 6.455254 7.444983 7.325322 6.172310 4.940632 47 H 6.782652 7.941573 8.097383 7.135831 5.821752 48 H 7.837328 8.942417 8.944937 7.838022 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625849 5.612886 6.429555 7.189321 7.200396 33 H 3.166014 3.689760 4.094421 4.083552 3.606093 34 H 3.200411 3.617333 4.999664 5.880579 5.636090 35 H 2.762730 4.037456 4.989205 5.046328 4.094286 36 H 7.308994 8.318829 9.600983 10.029788 9.215802 37 H 8.331432 9.142341 10.508220 11.151014 10.504482 38 H 10.045929 10.630010 12.013166 12.838796 12.368854 39 H 8.148933 8.191535 9.476907 10.606729 10.581657 40 H 5.904829 6.139064 7.477987 8.484394 8.322679 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740080 3.988208 4.920617 4.975763 4.040422 45 H 3.461014 4.488535 5.708027 6.129240 5.423522 46 H 3.319629 3.649039 4.727756 5.433458 5.217263 47 H 4.007837 4.724258 5.633815 5.956964 5.404927 48 H 2.671947 3.194776 3.927329 4.236443 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466212 0.000000 33 H 3.108854 4.161424 0.000000 34 H 4.434559 5.024643 4.982063 0.000000 35 H 2.827984 7.126647 4.779811 3.483581 0.000000 36 H 7.861031 8.796445 8.574238 5.230100 5.211527 37 H 9.129067 8.394220 9.261578 5.632529 6.806441 38 H 11.022713 9.124401 10.880952 7.017705 8.931505 39 H 9.437535 7.383250 9.494016 5.012695 8.081801 40 H 7.130662 6.480333 7.591238 2.756607 5.632982 41 H 3.363420 5.278923 4.253183 3.182827 4.521334 42 H 3.383811 7.967593 4.847897 6.933364 6.052495 43 H 2.132504 7.986142 4.103016 6.554082 4.562791 44 H 2.800205 5.158833 2.677579 3.644843 2.561076 45 H 4.099030 4.602611 3.783858 2.559412 3.028837 46 H 4.242153 7.415410 6.259484 2.653514 3.060121 47 H 4.428736 8.596348 6.840284 3.881575 2.514096 48 H 3.069368 7.887908 5.750494 3.754537 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221332 8.814949 10.099464 7.351484 5.456578 42 H 11.091054 12.233267 13.909951 11.582856 9.502732 43 H 9.723373 11.145027 13.113421 11.541148 9.239223 44 H 6.056201 7.087221 9.032674 8.286778 6.107823 45 H 4.864741 5.513147 7.318837 6.656084 4.598840 46 H 5.798909 6.885423 8.468939 6.399588 4.061887 47 H 5.351676 6.963036 8.869671 7.555529 5.164523 48 H 6.691895 8.110847 9.929628 8.105668 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478987 5.974877 4.514107 0.000000 45 H 4.571365 7.187004 6.069617 1.770110 0.000000 46 H 3.490851 6.387157 6.050612 4.763287 4.411686 47 H 4.893550 6.870054 5.983100 4.908923 4.829177 48 H 3.558006 5.131488 4.544758 4.417728 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298965 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494785742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000028 0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000108 0.000000718 0.000000240 2 9 0.000000557 0.000001079 0.000000712 3 9 -0.000000284 0.000000364 -0.000000133 4 8 -0.000000115 -0.000000187 0.000000000 5 7 0.000001074 0.000000049 0.000000082 6 7 0.000000748 -0.000000727 0.000000168 7 7 0.000000995 -0.000000487 0.000000254 8 7 -0.000000131 0.000000280 0.000000164 9 7 -0.000000427 -0.000002119 -0.000001114 10 6 0.000000858 -0.000000933 0.000000451 11 6 0.000000820 0.000000094 0.000000794 12 6 0.000000225 -0.000000100 0.000000426 13 6 0.000000161 0.000000478 0.000000039 14 6 -0.000000232 0.000000683 0.000000282 15 6 -0.000000530 0.000000980 0.000000043 16 6 -0.000000402 0.000000258 -0.000000253 17 6 -0.000000154 0.000000318 0.000000008 18 6 -0.000000209 -0.000000227 -0.000000168 19 6 -0.000000510 -0.000001789 -0.000000984 20 6 -0.000000174 -0.000000466 -0.000000257 21 6 -0.000000155 -0.000000735 -0.000000366 22 6 0.000000004 -0.000001129 -0.000000482 23 6 -0.000000434 -0.000001283 -0.000000819 24 6 -0.000000428 -0.000001240 -0.000000666 25 6 -0.000000355 -0.000000711 -0.000000598 26 6 -0.000000261 0.000000584 0.000000246 27 6 -0.000000072 0.000000402 -0.000000045 28 6 -0.000000215 0.000000563 0.000000231 29 6 -0.000000101 0.000000969 0.000000271 30 6 0.000000207 0.000001143 0.000000598 31 6 0.000000036 0.000000940 0.000000593 32 1 0.000001051 -0.000001114 0.000000154 33 1 0.000000943 0.000000158 0.000000712 34 1 -0.000000201 -0.000000170 -0.000000292 35 1 -0.000000028 0.000001002 0.000000305 36 1 0.000000001 0.000000315 0.000000066 37 1 0.000000113 -0.000000516 -0.000000166 38 1 -0.000000019 -0.000001224 -0.000000517 39 1 -0.000000681 -0.000001379 -0.000000936 40 1 -0.000000586 -0.000000661 -0.000000548 41 1 -0.000000300 0.000000071 -0.000000209 42 1 -0.000000080 0.000001113 0.000000402 43 1 0.000000303 0.000001430 0.000000746 44 1 0.000000635 0.000000507 0.000000525 45 1 0.000000507 0.000000086 0.000000387 46 1 -0.000000790 0.000000506 -0.000000276 47 1 -0.000000802 0.000001050 -0.000000068 48 1 -0.000000671 0.000001056 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 RMS 0.000000632 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 0.000000084 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 37 51 102 129 DE= 6.32D-11 DEPred=-2.67D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00276 0.00317 0.00369 0.00513 0.00592 Eigenvalues --- 0.00854 0.01015 0.01301 0.01569 0.01667 Eigenvalues --- 0.01854 0.01988 0.02118 0.02126 0.02136 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02244 0.02248 0.02265 0.02277 0.02291 Eigenvalues --- 0.02300 0.02305 0.02338 0.02355 0.02476 Eigenvalues --- 0.02534 0.02914 0.03023 0.03460 0.04416 Eigenvalues --- 0.04891 0.05023 0.05236 0.05518 0.05560 Eigenvalues --- 0.05625 0.05969 0.06759 0.07194 0.07380 Eigenvalues --- 0.07684 0.08536 0.08744 0.09637 0.12857 Eigenvalues --- 0.15289 0.15827 0.15884 0.15977 0.15985 Eigenvalues --- 0.15999 0.16002 0.16004 0.16012 0.16022 Eigenvalues --- 0.16042 0.16117 0.16320 0.17537 0.17773 Eigenvalues --- 0.19183 0.19698 0.21571 0.22023 0.22357 Eigenvalues --- 0.22835 0.23192 0.23439 0.23501 0.23717 Eigenvalues --- 0.24176 0.24598 0.24978 0.25004 0.25068 Eigenvalues --- 0.25309 0.25767 0.25926 0.26962 0.28044 Eigenvalues --- 0.28467 0.29571 0.29779 0.30632 0.31648 Eigenvalues --- 0.33190 0.33961 0.34471 0.34589 0.34716 Eigenvalues --- 0.34760 0.35081 0.35202 0.35448 0.35509 Eigenvalues --- 0.35547 0.35581 0.35610 0.35671 0.35752 Eigenvalues --- 0.36000 0.36095 0.36271 0.36627 0.37914 Eigenvalues --- 0.40301 0.40833 0.41253 0.42801 0.42975 Eigenvalues --- 0.43622 0.45465 0.46117 0.46371 0.47064 Eigenvalues --- 0.47230 0.47461 0.47670 0.48182 0.48402 Eigenvalues --- 0.48761 0.50259 0.51301 0.51752 0.52535 Eigenvalues --- 0.52890 0.54001 0.55908 0.58058 0.60382 Eigenvalues --- 0.67343 0.70653 1.30993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.06810120D-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= 2.75523515D-03 Quartic linear search produced a step of -0.87825. Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 -0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 0.00000 -0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 -0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 -0.00000 0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 -0.00000 -0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 -0.00000 0.00000 1.92388 A34 1.92581 -0.00000 -0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 -0.00000 0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 0.00000 -0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 -0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 -0.00000 0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 -0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 0.00000 -0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 -0.00000 0.00000 2.08640 A47 2.20647 -0.00000 -0.00000 0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 -0.00000 0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 -0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 -0.00000 0.00000 0.00000 2.10756 A52 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 -0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 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2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 -0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 0.00000 2.07932 A79 2.12242 -0.00000 -0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 -0.00000 0.00000 2.05367 A83 2.15155 -0.00000 -0.00000 0.00000 0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00001 -0.00001 0.00000 3.11344 D3 0.00682 -0.00000 -0.00000 0.00000 0.00000 0.00682 D4 -3.11457 -0.00000 -0.00000 0.00000 -0.00000 -3.11457 D5 1.27171 -0.00000 -0.00000 -0.00000 -0.00001 1.27170 D6 -0.83567 0.00000 -0.00000 -0.00000 -0.00001 -0.83568 D7 -2.93453 0.00000 -0.00000 -0.00000 -0.00001 -2.93454 D8 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.498646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926437 6.673798 2 9 0 -1.988848 10.819397 2.821666 3 9 0 2.368157 9.375472 -0.054385 4 8 0 1.084419 8.418276 4.470443 5 7 0 1.125779 11.197767 5.089099 6 7 0 2.143745 10.918704 5.934758 7 7 0 2.701422 12.623965 4.566400 8 7 0 -0.492433 7.381506 6.490012 9 7 0 3.769462 4.254640 11.989869 10 6 0 3.060359 11.797207 5.582683 11 6 0 1.479437 12.213734 4.284216 12 6 0 -0.101777 10.427970 5.116085 13 6 0 -0.055047 9.191349 4.179928 14 6 0 -1.351268 8.339416 4.374025 15 6 0 -1.369232 7.118142 3.444047 16 6 0 -1.478480 7.879648 5.803467 17 6 0 -2.193903 7.228570 8.034228 18 6 0 -0.874597 7.012630 7.765506 19 6 0 2.985449 4.722396 11.278439 20 6 0 0.120965 6.429656 8.682227 21 6 0 -0.114478 6.371212 10.060158 22 6 0 0.818235 5.809899 10.914099 23 6 0 2.013888 5.301697 10.397125 24 6 0 2.264372 5.361666 9.023628 25 6 0 1.322400 5.922155 8.177884 26 6 0 0.070076 9.649266 2.730207 27 6 0 1.179244 9.294620 1.966539 28 6 0 1.283838 9.733940 0.658683 29 6 0 0.321198 10.524492 0.058038 30 6 0 -0.790602 10.885532 0.808422 31 6 0 -0.892527 10.445716 2.114775 32 1 0 4.019153 11.848648 6.079442 33 1 0 0.823849 12.619196 3.527240 34 1 0 0.912125 7.972871 5.323136 35 1 0 -2.207680 8.975055 4.140856 36 1 0 -2.744174 7.002750 8.934831 37 1 0 -1.027551 6.781973 10.475307 38 1 0 0.628906 5.770706 11.980349 39 1 0 3.191604 4.967436 8.624413 40 1 0 1.511114 5.963263 7.112424 41 1 0 1.954127 8.677045 2.399306 42 1 0 0.441637 10.846918 -0.968927 43 1 0 -1.578956 11.502556 0.394462 44 1 0 -0.929816 11.080977 4.841718 45 1 0 -0.239750 10.104725 6.147103 46 1 0 -0.487255 6.499173 3.616941 47 1 0 -2.260349 6.514501 3.627480 48 1 0 -1.377471 7.428143 2.397812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647685 4.234243 4.799821 0.000000 5 N 5.482237 3.871087 5.596400 2.847809 0.000000 6 N 5.977744 5.174894 6.188842 3.085212 1.352505 7 N 7.665846 5.319699 5.658218 4.506853 2.188586 8 N 2.551354 5.245485 7.415391 2.764058 4.375502 9 N 9.341984 12.661362 13.162471 9.004837 10.139857 10 C 7.255116 5.837278 6.174179 4.069225 2.084599 11 C 6.630302 4.014005 5.260135 3.820500 1.343540 12 C 4.117953 2.996433 5.825984 2.421319 1.449209 13 C 4.045219 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875232 2.438870 3.849320 15 C 3.697727 3.804021 5.594877 2.960446 5.057136 16 C 1.734535 4.218262 7.165790 2.938627 4.278131 17 C 1.718370 6.332999 9.531382 4.986317 5.953872 18 C 2.540022 6.338342 8.789151 4.083017 5.355374 19 C 8.187360 11.551366 12.266421 7.976356 9.148592 20 C 3.984786 7.620191 9.489790 4.756257 6.054346 21 C 4.699644 8.700309 10.839421 6.072293 7.038842 22 C 6.072253 9.922814 11.637148 6.956665 7.940676 23 C 6.758155 10.190902 11.222978 6.760366 7.982952 24 C 6.291547 9.291988 9.926315 5.609514 7.130006 25 C 4.977345 7.977243 8.988285 4.475754 6.116480 26 C 5.273671 2.369966 3.620786 2.360646 3.012762 27 C 6.427593 3.618425 2.346101 2.654525 3.657214 28 C 7.590325 4.070281 1.346371 4.037357 4.668658 29 C 7.836053 3.613990 2.350091 4.948532 5.139283 30 C 6.924171 2.343784 3.605895 4.797233 4.700447 31 C 5.610810 1.356928 4.059894 3.683476 3.672294 32 H 8.043565 6.911479 6.816614 4.792598 3.126666 33 H 6.810128 3.412972 5.072935 4.313381 2.133313 34 H 4.118315 4.772390 5.745003 0.977321 3.240429 35 H 2.847629 2.278101 6.220825 3.355078 4.117227 36 H 2.453610 7.246247 10.609984 6.049182 6.882177 37 H 4.423349 8.706497 11.363604 6.572389 7.290220 38 H 6.768852 10.780695 12.682830 7.975952 8.785739 39 H 7.115208 9.734187 9.768848 5.796895 7.455408 40 H 4.919323 7.364942 7.983787 3.631697 5.625154 41 H 6.569767 4.507229 2.584536 2.261185 3.778252 42 H 8.867652 4.502956 2.590950 5.991512 6.106622 43 H 7.360460 2.554612 4.506179 5.763677 5.426611 44 H 4.183685 2.295775 6.144689 3.359310 2.073718 45 H 3.538511 3.824740 6.766938 2.721897 2.044207 46 H 4.193556 4.642368 5.468557 2.623277 5.181305 47 H 3.433486 4.388072 6.569959 3.939850 5.961138 48 H 4.592870 3.471893 4.882120 3.367056 5.264917 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446292 6.433069 0.000000 9 N 9.149703 11.238069 7.628201 0.000000 10 C 1.317537 1.358380 5.739686 9.921954 0.000000 11 C 2.200613 1.319532 5.666060 11.312315 2.087780 12 C 2.439962 3.603120 3.364704 10.017255 3.477301 13 C 3.301192 4.419314 2.967040 9.999656 4.296972 14 C 4.615596 5.900734 2.476407 10.045315 5.734075 15 C 5.743599 6.938587 3.180572 10.374819 6.788865 16 C 4.730076 6.442862 1.300684 8.885558 5.999756 17 C 6.069601 8.068477 2.302822 7.749392 7.381719 18 C 5.264925 7.383040 1.381667 6.857042 6.568163 19 C 8.225425 10.371448 6.488109 1.157412 9.082962 20 C 5.638420 7.871992 2.467404 5.383559 6.859869 21 C 6.542032 8.786785 3.729542 4.825831 7.718082 22 C 7.256080 9.501114 4.874458 3.505118 8.324600 23 C 7.174981 9.385397 5.086530 2.591370 8.152644 24 C 6.358957 8.532226 4.254285 3.505622 7.340972 25 C 5.538205 7.736845 2.876149 4.827002 6.653705 26 C 4.022527 4.375434 4.426657 11.337053 4.657474 27 C 4.394847 4.490083 5.188094 11.514242 4.783099 28 C 5.475407 5.062810 6.534026 12.829530 5.626623 29 C 6.165462 5.513491 7.204905 13.912949 6.296389 30 C 5.906844 5.416528 6.681884 13.776344 6.201178 31 C 4.902544 4.865358 5.356506 12.553128 5.429385 32 H 2.098305 2.151006 6.362259 9.626237 1.081065 33 H 3.229542 2.145963 6.159871 12.257997 3.146822 34 H 3.250985 5.040527 1.919400 8.150763 4.394067 35 H 5.092225 6.131469 3.316626 10.936889 6.147815 36 H 6.944558 8.963023 3.345285 7.701481 8.241135 37 H 6.912760 9.107650 4.065509 5.629621 8.111803 38 H 8.083675 10.306752 5.830599 3.487353 9.119255 39 H 6.614367 8.679296 4.894439 3.488307 7.477641 40 H 5.132593 7.229386 2.532392 5.639946 6.226971 41 H 4.190515 4.564310 4.939429 10.715969 4.592717 42 H 7.110780 6.237337 8.277520 14.915191 7.119295 43 H 6.700318 6.081469 7.437696 14.683028 6.966183 44 H 3.266167 3.955060 4.073606 10.944320 4.121105 45 H 2.527588 4.182785 2.756331 9.188861 3.751504 46 H 5.641515 6.970094 3.005507 9.657301 6.672246 47 H 6.642031 7.926304 3.474379 10.554389 7.748530 48 H 6.090400 6.952461 4.187072 11.338853 6.994745 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976870 2.526381 1.506942 2.481670 17 C 7.239329 4.809232 4.825229 3.916771 4.664980 18 C 6.686729 4.391040 4.274909 3.672836 4.350954 19 C 10.358927 8.947578 8.922164 8.919691 9.277960 20 C 7.392125 5.362229 5.284754 4.937131 5.489374 21 C 8.368819 6.395413 6.521795 6.142930 6.775340 22 C 9.241301 7.469268 7.585900 7.340148 7.892920 23 C 9.242811 7.657944 7.619936 7.538551 7.942938 24 C 8.368332 6.821656 6.596029 6.599898 6.886219 25 C 7.400627 5.630742 5.344963 5.240324 5.575345 26 C 3.313267 2.515617 1.525463 2.537334 2.997961 27 C 3.739382 3.584011 2.536381 3.621035 3.662624 28 C 4.396832 4.719114 3.806072 4.763638 4.651820 29 C 4.696343 5.076619 4.348426 5.118539 5.091742 30 C 4.358709 4.386319 3.844262 4.417077 4.634065 31 C 3.668593 3.103782 2.557277 3.122683 3.614825 32 H 3.131498 4.464129 5.221925 6.638115 7.639220 33 H 1.080374 2.860538 3.598416 4.874904 5.922679 34 H 4.402967 2.664279 1.930553 2.481555 3.076707 35 H 4.909626 2.738040 2.163825 1.091717 2.153292 36 H 8.162198 5.770375 5.884766 4.952556 5.661492 37 H 8.609217 6.547642 6.810481 6.305241 7.047579 38 H 10.073057 8.327193 8.544891 8.268950 8.869983 39 H 8.618449 7.278198 6.937985 7.076280 7.229312 40 H 6.860623 5.149796 4.633889 4.619325 4.804906 41 H 4.035640 3.830583 2.733478 3.865119 3.816593 42 H 5.526367 6.123576 5.431235 6.168404 6.054532 43 H 4.998973 5.062659 4.689748 5.088636 5.344815 44 H 2.720008 1.089653 2.184921 2.812919 4.225001 45 H 3.297556 1.089277 2.176729 2.737808 4.183530 46 H 6.080242 4.222733 2.784164 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884074 4.244451 2.834368 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933605 3.763201 2.452099 2.418957 25 C 4.161077 3.753897 2.487164 3.717338 1.398343 26 C 3.869690 6.254439 5.761814 10.288135 6.767202 27 C 4.877259 7.243171 6.561536 10.529914 7.377563 28 C 6.126794 8.530546 7.910203 11.865508 8.754875 29 C 6.576017 8.989351 8.553839 12.909684 9.549053 30 C 5.870178 8.219178 7.962879 12.722580 9.092997 31 C 4.531500 6.861744 6.611895 11.479017 7.764492 32 H 6.786243 7.985510 7.083690 8.881530 7.164903 33 H 5.739795 7.647131 7.230574 11.274442 8.085687 34 H 2.440164 4.189441 3.174840 7.094357 3.780336 35 H 2.120360 4.267171 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742024 2.723897 4.581599 2.158321 38 H 6.858760 5.066113 4.644115 2.673000 3.401445 39 H 6.184529 5.870667 4.631904 2.673275 3.401507 40 H 3.784649 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774552 6.919995 42 H 7.639166 10.054616 9.629359 13.927625 10.618843 43 H 6.510983 8.775599 8.659553 13.611220 9.864639 44 H 3.387404 5.160531 5.010293 9.858612 6.122780 45 H 2.569729 3.956289 3.547296 8.105676 4.479185 46 H 2.769320 4.791355 4.198126 8.597392 5.102145 47 H 2.685118 4.464721 4.392232 9.448133 5.588231 48 H 3.436938 5.698734 5.407187 10.257761 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070643 9.025597 7.924998 6.718397 27 C 8.702109 9.608977 9.365621 8.151572 7.069287 28 C 10.082210 10.990380 10.724506 9.489496 8.430277 29 C 10.838909 11.846033 11.706388 10.526752 9.387002 30 C 10.316533 11.422570 11.444982 10.360288 9.132844 31 C 8.963038 10.091858 10.173765 9.140340 7.882245 32 H 7.933178 8.371755 8.094816 7.336785 6.840998 33 H 9.088277 10.046504 10.107290 9.217219 8.168683 34 H 5.104763 5.995509 5.839043 4.726585 3.538834 35 H 6.797031 8.065432 8.393814 7.543030 6.170839 36 H 2.929250 4.246310 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263452 9.056074 8.681109 7.414150 6.432764 42 H 11.915617 12.911998 12.743963 11.543895 10.425602 43 H 11.040882 12.199001 12.304977 11.266952 10.007017 44 H 7.076636 8.228837 8.539791 7.771855 6.543387 45 H 5.409881 6.503007 6.797842 6.086183 4.904923 46 H 6.455259 7.444992 7.325337 6.172328 4.940647 47 H 6.782672 7.941596 8.097413 7.135863 5.821781 48 H 7.837333 8.942426 8.944948 7.838034 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625821 5.612853 6.429508 7.189267 7.200346 33 H 3.166057 3.689837 4.094498 4.083602 3.606108 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037453 4.989201 5.046323 4.094282 36 H 7.308995 8.318832 9.600985 10.029787 9.215799 37 H 8.331430 9.142345 10.508222 11.151012 10.504475 38 H 10.045928 10.630016 12.013172 12.838796 12.368848 39 H 8.148935 8.191544 9.476919 10.606738 10.581660 40 H 5.904832 6.139072 7.477997 8.484402 8.322684 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975772 4.040427 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319639 3.649050 4.727767 5.433469 5.217274 47 H 4.007834 4.724254 5.633809 5.956956 5.404919 48 H 2.671941 3.194765 3.927319 4.236437 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466174 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434558 5.024666 4.982105 0.000000 35 H 2.827980 7.126647 4.779796 3.483582 0.000000 36 H 7.861029 8.796509 8.574223 5.230105 5.211527 37 H 9.129060 8.394287 9.261559 5.632535 6.806437 38 H 11.022705 9.124465 10.880941 7.017709 8.931503 39 H 9.437535 7.383278 9.494043 5.012693 8.081805 40 H 7.130664 6.480360 7.591266 2.756603 5.632986 41 H 3.363420 5.278901 4.253272 3.182830 4.521332 42 H 3.383811 7.967534 4.847946 6.933366 6.052489 43 H 2.132504 7.986088 4.103006 6.554082 4.562786 44 H 2.800208 5.158835 2.677557 3.644837 2.561064 45 H 4.099032 4.602619 3.783846 2.559403 3.028850 46 H 4.242164 7.415423 6.259531 2.653516 3.060122 47 H 4.428731 8.596359 6.840294 3.881582 2.514091 48 H 3.069369 7.887891 5.750518 3.754530 2.473941 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814958 10.099475 7.351496 5.456588 42 H 11.091052 12.233265 13.909952 11.582867 9.502742 43 H 9.723369 11.145016 13.113411 11.541150 9.239227 44 H 6.056188 7.087194 9.032644 8.286753 6.107801 45 H 4.864752 5.513135 7.318814 6.656049 4.598812 46 H 5.798898 6.885425 8.468948 6.399609 4.061905 47 H 5.351677 6.963050 8.869693 7.555564 5.164555 48 H 6.691894 8.110851 9.929636 8.105682 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490861 6.387168 6.050622 4.763284 4.411688 47 H 4.893548 6.870045 5.983092 4.908909 4.829185 48 H 3.557992 5.131482 4.544761 4.417722 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4489154109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000007 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000019 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000673 0.000000291 2 9 0.000000318 0.000001132 0.000000653 3 9 -0.000000378 0.000000397 -0.000000083 4 8 -0.000000121 0.000000021 -0.000000143 5 7 0.000000556 -0.000000046 0.000000458 6 7 0.000000755 -0.000000535 0.000000276 7 7 0.000001035 -0.000000470 0.000000505 8 7 -0.000000243 0.000000003 -0.000000207 9 7 -0.000000440 -0.000002138 -0.000001107 10 6 0.000001003 -0.000000839 0.000000250 11 6 0.000000973 -0.000000261 0.000000442 12 6 0.000000537 0.000000150 0.000000299 13 6 0.000000033 0.000000342 0.000000184 14 6 -0.000000141 0.000000665 0.000000184 15 6 -0.000000660 0.000000830 -0.000000024 16 6 -0.000000178 0.000000498 0.000000044 17 6 -0.000000122 0.000000289 0.000000058 18 6 -0.000000185 -0.000000052 -0.000000066 19 6 -0.000000533 -0.000001717 -0.000001086 20 6 -0.000000256 -0.000000512 -0.000000292 21 6 -0.000000106 -0.000000718 -0.000000334 22 6 -0.000000086 -0.000001118 -0.000000556 23 6 -0.000000334 -0.000001355 -0.000000692 24 6 -0.000000519 -0.000001184 -0.000000738 25 6 -0.000000346 -0.000000755 -0.000000572 26 6 -0.000000032 0.000000568 0.000000207 27 6 -0.000000181 0.000000363 0.000000035 28 6 -0.000000199 0.000000563 0.000000122 29 6 -0.000000052 0.000000979 0.000000356 30 6 0.000000163 0.000001136 0.000000531 31 6 0.000000207 0.000000927 0.000000475 32 1 0.000001024 -0.000001164 0.000000155 33 1 0.000000935 0.000000233 0.000000688 34 1 -0.000000143 -0.000000149 -0.000000192 35 1 -0.000000009 0.000000952 0.000000399 36 1 -0.000000021 0.000000270 0.000000083 37 1 0.000000070 -0.000000494 -0.000000153 38 1 -0.000000051 -0.000001228 -0.000000528 39 1 -0.000000654 -0.000001359 -0.000000950 40 1 -0.000000536 -0.000000618 -0.000000598 41 1 -0.000000306 0.000000074 -0.000000143 42 1 -0.000000059 0.000001103 0.000000399 43 1 0.000000265 0.000001440 0.000000752 44 1 0.000000701 0.000000522 0.000000655 45 1 0.000000512 -0.000000043 0.000000311 46 1 -0.000000767 0.000000570 -0.000000297 47 1 -0.000000759 0.000001043 -0.000000040 48 1 -0.000000673 0.000001015 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002138 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000032 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 130 DE= -7.23D-11 DEPred=-2.50D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00276 0.00317 0.00369 0.00513 0.00592 Eigenvalues --- 0.00854 0.01015 0.01301 0.01569 0.01667 Eigenvalues --- 0.01854 0.01988 0.02118 0.02126 0.02136 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02244 0.02248 0.02265 0.02277 0.02291 Eigenvalues --- 0.02300 0.02305 0.02338 0.02355 0.02476 Eigenvalues --- 0.02534 0.02914 0.03023 0.03460 0.04416 Eigenvalues --- 0.04891 0.05023 0.05236 0.05518 0.05560 Eigenvalues --- 0.05625 0.05969 0.06759 0.07194 0.07380 Eigenvalues --- 0.07684 0.08536 0.08744 0.09637 0.12857 Eigenvalues --- 0.15289 0.15827 0.15884 0.15977 0.15985 Eigenvalues --- 0.15999 0.16002 0.16004 0.16012 0.16022 Eigenvalues --- 0.16042 0.16117 0.16320 0.17537 0.17773 Eigenvalues --- 0.19183 0.19698 0.21571 0.22023 0.22357 Eigenvalues --- 0.22835 0.23192 0.23439 0.23501 0.23717 Eigenvalues --- 0.24176 0.24598 0.24978 0.25004 0.25068 Eigenvalues --- 0.25309 0.25767 0.25926 0.26962 0.28044 Eigenvalues --- 0.28467 0.29571 0.29779 0.30632 0.31648 Eigenvalues --- 0.33190 0.33961 0.34471 0.34589 0.34716 Eigenvalues --- 0.34760 0.35081 0.35202 0.35448 0.35509 Eigenvalues --- 0.35547 0.35581 0.35610 0.35671 0.35752 Eigenvalues --- 0.36000 0.36095 0.36271 0.36627 0.37914 Eigenvalues --- 0.40301 0.40833 0.41253 0.42801 0.42975 Eigenvalues --- 0.43622 0.45465 0.46117 0.46371 0.47064 Eigenvalues --- 0.47230 0.47461 0.47670 0.48182 0.48402 Eigenvalues --- 0.48761 0.50259 0.51301 0.51752 0.52535 Eigenvalues --- 0.52890 0.54001 0.55908 0.58058 0.60382 Eigenvalues --- 0.67343 0.70653 1.30993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.70385356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75523513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 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 0.000012 0.000004 NO Predicted change in Energy=-3.844597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926429 6.673794 2 9 0 -1.988851 10.819400 2.821668 3 9 0 2.368151 9.375477 -0.054389 4 8 0 1.084416 8.418273 4.470436 5 7 0 1.125782 11.197757 5.089106 6 7 0 2.143743 10.918688 5.934769 7 7 0 2.701438 12.623942 4.566410 8 7 0 -0.492435 7.381504 6.490009 9 7 0 3.769468 4.254665 11.989874 10 6 0 3.060365 11.797184 5.582696 11 6 0 1.479451 12.213719 4.284222 12 6 0 -0.101777 10.427966 5.116085 13 6 0 -0.055050 9.191347 4.179925 14 6 0 -1.351271 8.339415 4.374022 15 6 0 -1.369238 7.118141 3.444042 16 6 0 -1.478483 7.879643 5.803463 17 6 0 -2.193905 7.228564 8.034224 18 6 0 -0.874598 7.012628 7.765503 19 6 0 2.985455 4.722416 11.278443 20 6 0 0.120965 6.429659 8.682225 21 6 0 -0.114482 6.371209 10.060155 22 6 0 0.818232 5.809902 10.914098 23 6 0 2.013891 5.301710 10.397127 24 6 0 2.264380 5.361685 9.023631 25 6 0 1.322406 5.922169 8.177885 26 6 0 0.070072 9.649267 2.730205 27 6 0 1.179239 9.294621 1.966535 28 6 0 1.283833 9.733944 0.658680 29 6 0 0.321194 10.524500 0.058038 30 6 0 -0.790605 10.885539 0.808424 31 6 0 -0.892530 10.445720 2.114775 32 1 0 4.019158 11.848618 6.079458 33 1 0 0.823870 12.619184 3.527242 34 1 0 0.912125 7.972867 5.323130 35 1 0 -2.207683 8.975055 4.140855 36 1 0 -2.744176 7.002743 8.934827 37 1 0 -1.027559 6.781962 10.475302 38 1 0 0.628901 5.770705 11.980348 39 1 0 3.191616 4.967463 8.624418 40 1 0 1.511123 5.963281 7.112426 41 1 0 1.954121 8.677044 2.399301 42 1 0 0.441633 10.846929 -0.968926 43 1 0 -1.578958 11.502565 0.394465 44 1 0 -0.929812 11.080977 4.841719 45 1 0 -0.239754 10.104717 6.147102 46 1 0 -0.487257 6.499175 3.616929 47 1 0 -2.260351 6.514498 3.627480 48 1 0 -1.377485 7.428144 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918011 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647687 4.234244 4.799819 0.000000 5 N 5.482238 3.871094 5.596403 2.847805 0.000000 6 N 5.977740 5.174901 6.188852 3.085210 1.352505 7 N 7.665847 5.319710 5.658215 4.506842 2.188586 8 N 2.551354 5.245485 7.415392 2.764059 4.375493 9 N 9.341984 12.661358 13.162473 9.004837 10.139833 10 C 7.255114 5.837287 6.174185 4.069218 2.084599 11 C 6.630306 4.014015 5.260128 3.820490 1.343540 12 C 4.117956 2.996435 5.825984 2.421318 1.449209 13 C 4.045220 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697724 3.804022 5.594878 2.960447 5.057135 16 C 1.734535 4.218263 7.165790 2.938628 4.278128 17 C 1.718370 6.333000 9.531383 4.986319 5.953867 18 C 2.540022 6.338342 8.789152 4.083018 5.355364 19 C 8.187359 11.551362 12.266423 7.976356 9.148569 20 C 3.984786 7.620190 9.489791 4.756258 6.054331 21 C 4.699643 8.700308 10.839424 6.072296 7.038831 22 C 6.072252 9.922813 11.637151 6.956668 7.940661 23 C 6.758154 10.190899 11.222980 6.760366 7.982931 24 C 6.291548 9.291984 9.926316 5.609512 7.129981 25 C 4.977346 7.977240 8.988285 4.475751 6.116457 26 C 5.273672 2.369966 3.620786 2.360646 3.012766 27 C 6.427594 3.618425 2.346101 2.654524 3.657216 28 C 7.590326 4.070281 1.346371 4.037356 4.668661 29 C 7.836054 3.613990 2.350091 4.948531 5.139287 30 C 6.924173 2.343783 3.605895 4.797233 4.700453 31 C 5.610812 1.356928 4.059894 3.683476 3.672300 32 H 8.043561 6.911488 6.816622 4.792591 3.126666 33 H 6.810136 3.412983 5.072921 4.313369 2.133313 34 H 4.118318 4.772391 5.745001 0.977321 3.240421 35 H 2.847628 2.278102 6.220826 3.355078 4.117229 36 H 2.453610 7.246247 10.609984 6.049184 6.882172 37 H 4.423348 8.706498 11.363608 6.572394 7.290215 38 H 6.768851 10.780694 12.682834 7.975956 8.785727 39 H 7.115209 9.734183 9.768848 5.796891 7.455378 40 H 4.919325 7.364938 7.983785 3.631690 5.625127 41 H 6.569767 4.507229 2.584536 2.261184 3.778252 42 H 8.867653 4.502956 2.590950 5.991511 6.106627 43 H 7.360462 2.554612 4.506179 5.763676 5.426617 44 H 4.183693 2.295777 6.144686 3.359310 2.073718 45 H 3.538510 3.824739 6.766939 2.721899 2.044207 46 H 4.193558 4.642367 5.468551 2.623274 5.181300 47 H 3.433480 4.388077 6.569962 3.939848 5.961138 48 H 4.592866 3.471893 4.882127 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446279 6.433057 0.000000 9 N 9.149671 11.238030 7.628202 0.000000 10 C 1.317537 1.358380 5.739672 9.921912 0.000000 11 C 2.200613 1.319532 5.666051 11.312285 2.087780 12 C 2.439962 3.603119 3.364701 10.017243 3.477301 13 C 3.301194 4.419311 2.967039 9.999653 4.296971 14 C 4.615594 5.900732 2.476407 10.045315 5.734073 15 C 5.743598 6.938584 3.180575 10.374828 6.788863 16 C 4.730069 6.442857 1.300684 8.885558 5.999749 17 C 6.069589 8.068471 2.302822 7.749391 7.381708 18 C 5.264910 7.383026 1.381667 6.857042 6.568146 19 C 8.225394 10.371411 6.488109 1.157412 9.082922 20 C 5.638398 7.871971 2.467404 5.383559 6.859845 21 C 6.542014 8.786769 3.729543 4.825830 7.718062 22 C 7.256059 9.501092 4.874459 3.505118 8.324574 23 C 7.174952 9.385364 5.086530 2.591370 8.152608 24 C 6.358923 8.532187 4.254284 3.505622 7.340930 25 C 5.538174 7.736811 2.876149 4.827002 6.653668 26 C 4.022534 4.375435 4.426657 11.337052 4.657478 27 C 4.394854 4.490080 5.188094 11.514242 4.783103 28 C 5.475416 5.062810 6.534026 12.829530 5.626629 29 C 6.165472 5.513496 7.204906 13.912949 6.296398 30 C 5.906853 5.416537 6.681884 13.776342 6.201189 31 C 4.902551 4.865365 5.356506 12.553126 5.429393 32 H 2.098305 2.151006 6.362243 9.626187 1.081065 33 H 3.229542 2.145963 6.159865 12.257972 3.146822 34 H 3.250976 5.040512 1.919402 8.150762 4.394053 35 H 5.092224 6.131472 3.316625 10.936888 6.147816 36 H 6.944546 8.963016 3.345285 7.701481 8.241124 37 H 6.912749 9.107643 4.065510 5.629621 8.111791 38 H 8.083656 10.306733 5.830599 3.487353 9.119232 39 H 6.614327 8.679249 4.894439 3.488307 7.477592 40 H 5.132558 7.229347 2.532391 5.639946 6.226929 41 H 4.190521 4.564302 4.939428 10.715970 4.592718 42 H 7.110790 6.237343 8.277521 14.915191 7.119305 43 H 6.700327 6.081480 7.437697 14.683025 6.966194 44 H 3.266166 3.955062 4.073606 10.944309 4.121105 45 H 2.527587 4.182786 2.756324 9.188850 3.751504 46 H 5.641511 6.970084 3.005514 9.657316 6.672238 47 H 6.642027 7.926301 3.474378 10.554393 7.748526 48 H 6.090406 6.952465 4.187075 11.338864 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562576 1.535153 0.000000 16 C 5.462754 2.976870 2.526381 1.506942 2.481671 17 C 7.239326 4.809231 4.825229 3.916771 4.664980 18 C 6.686719 4.391036 4.274908 3.672836 4.350957 19 C 10.358899 8.947566 8.922161 8.919692 9.277968 20 C 7.392109 5.362223 5.284753 4.937132 5.489379 21 C 8.368808 6.395410 6.521795 6.142931 6.775343 22 C 9.241285 7.469262 7.585900 7.340148 7.892925 23 C 9.242787 7.657934 7.619934 7.538552 7.942945 24 C 8.368302 6.821643 6.596025 6.599899 6.886227 25 C 7.400600 5.630730 5.344959 5.240324 5.575353 26 C 3.313266 2.515617 1.525463 2.537334 2.997962 27 C 3.739376 3.584011 2.536381 3.621035 3.662625 28 C 4.396828 4.719114 3.806072 4.763638 4.651822 29 C 4.696344 5.076619 4.348426 5.118540 5.091744 30 C 4.358714 4.386320 3.844262 4.417079 4.634068 31 C 3.668598 3.103783 2.557277 3.122684 3.614827 32 H 3.131499 4.464129 5.221924 6.638112 7.639217 33 H 1.080374 2.860538 3.598411 4.874905 5.922677 34 H 4.402955 2.664277 1.930553 2.481557 3.076710 35 H 4.909629 2.738040 2.163824 1.091717 2.153292 36 H 8.162195 5.770373 5.884766 4.952557 5.661492 37 H 8.609214 6.547642 6.810483 6.305241 7.047580 38 H 10.073044 8.327188 8.544891 8.268951 8.869987 39 H 8.618413 7.278181 6.937979 7.076281 7.229323 40 H 6.860592 5.149780 4.633883 4.619326 4.804917 41 H 4.035630 3.830582 2.733478 3.865118 3.816592 42 H 5.526368 6.123576 5.431235 6.168405 6.054535 43 H 4.998981 5.062660 4.689748 5.088638 5.344817 44 H 2.720011 1.089653 2.184922 2.812923 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183528 46 H 6.080233 4.222731 2.784162 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254440 5.761814 10.288134 6.767202 27 C 4.877259 7.243171 6.561537 10.529914 7.377564 28 C 6.126794 8.530547 7.910203 11.865509 8.754876 29 C 6.576018 8.989352 8.553840 12.909684 9.549054 30 C 5.870179 8.219179 7.962879 12.722579 9.092997 31 C 4.531501 6.861744 6.611895 11.479014 7.764491 32 H 6.786235 7.985497 7.083671 8.881483 7.164874 33 H 5.739795 7.647132 7.230568 11.274418 8.085676 34 H 2.440167 4.189444 3.174843 7.094356 3.780337 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644115 2.672999 3.401445 39 H 6.184529 5.870668 4.631904 2.673274 3.401507 40 H 3.784650 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774553 6.919996 42 H 7.639168 10.054617 9.629360 13.927625 10.618843 43 H 6.510984 8.775600 8.659553 13.611218 9.864639 44 H 3.387407 5.160533 5.010292 9.858602 6.122776 45 H 2.569726 3.956285 3.547290 8.105664 4.479177 46 H 2.769323 4.791362 4.198134 8.597406 5.102156 47 H 2.685115 4.464717 4.392230 9.448136 5.588231 48 H 3.436938 5.698733 5.407190 10.257772 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070644 9.025596 7.924996 6.718394 27 C 8.702111 9.608979 9.365621 8.151571 7.069285 28 C 10.082212 10.990382 10.724506 9.489495 8.430276 29 C 10.838911 11.846034 11.706388 10.526751 9.387001 30 C 10.316533 11.422570 11.444980 10.360286 9.132843 31 C 8.963038 10.091858 10.173764 9.140337 7.882243 32 H 7.933154 8.371723 8.094774 7.336736 6.840955 33 H 9.088269 10.046491 10.107269 9.217193 8.168661 34 H 5.104766 5.995512 5.839043 4.726582 3.538831 35 H 6.797030 8.065431 8.393812 7.543029 6.170838 36 H 2.929248 4.246309 5.260327 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263455 9.056076 8.681110 7.414149 6.432762 42 H 11.915618 12.911999 12.743964 11.543894 10.425602 43 H 11.040882 12.199000 12.304975 11.266950 10.007015 44 H 7.076635 8.228832 8.539782 7.771843 6.543378 45 H 5.409876 6.503001 6.797831 6.086169 4.904909 46 H 6.455269 7.445003 7.325350 6.172342 4.940661 47 H 6.782669 7.941596 8.097415 7.135868 5.821786 48 H 7.837338 8.942432 8.944958 7.838046 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612858 6.429517 7.189279 7.200357 33 H 3.166052 3.689825 4.094487 4.083596 3.606109 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.308996 8.318832 9.600985 10.029788 9.215800 37 H 8.331433 9.142348 10.508225 11.151014 10.504477 38 H 10.045929 10.630019 12.013174 12.838797 12.368848 39 H 8.148931 8.191542 9.476917 10.606736 10.581658 40 H 5.904828 6.139069 7.477995 8.484400 8.322681 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649045 4.727762 5.433465 5.217271 47 H 4.007836 4.724256 5.633813 5.956963 5.404927 48 H 2.671946 3.194771 3.927326 4.236443 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108864 4.161424 0.000000 34 H 4.434559 5.024652 4.982093 0.000000 35 H 2.827982 7.126647 4.779802 3.483583 0.000000 36 H 7.861029 8.796495 8.574224 5.230108 5.211526 37 H 9.129061 8.394272 9.261559 5.632540 6.806436 38 H 11.022705 9.124438 10.880931 7.017712 8.931501 39 H 9.437531 7.383220 9.494011 5.012688 8.081804 40 H 7.130660 6.480313 7.591239 2.756596 5.632986 41 H 3.363420 5.278903 4.253256 3.182828 4.521331 42 H 3.383811 7.967546 4.847940 6.933365 6.052491 43 H 2.132504 7.986101 4.103012 6.554082 4.562789 44 H 2.800208 5.158835 2.677560 3.644837 2.561069 45 H 4.099032 4.602619 3.783848 2.559402 3.028846 46 H 4.242160 7.415414 6.259521 2.653518 3.060121 47 H 4.428737 8.596352 6.840296 3.881582 2.514094 48 H 3.069373 7.887895 5.750519 3.754537 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814962 10.099479 7.351494 5.456584 42 H 11.091053 12.233268 13.909954 11.582866 9.502741 43 H 9.723369 11.145017 13.113411 11.541147 9.239225 44 H 6.056190 7.087196 9.032641 8.286739 6.107790 45 H 4.864749 5.513134 7.318810 6.656033 4.598795 46 H 5.798905 6.885432 8.468958 6.399625 4.061921 47 H 5.351673 6.963044 8.869691 7.555572 5.164563 48 H 6.691893 8.110852 9.929641 8.105696 5.719922 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490854 6.387164 6.050620 4.763284 4.411685 47 H 4.893548 6.870052 5.983101 4.908915 4.829181 48 H 3.557998 5.131488 4.544764 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493249046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3495 3327. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 2 cycles NFock= 2 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 0.000000017 0.000000760 0.000000278 2 9 0.000000375 0.000001112 0.000000698 3 9 -0.000000364 0.000000390 -0.000000083 4 8 -0.000000140 -0.000000089 -0.000000052 5 7 0.000000781 -0.000000211 0.000000501 6 7 0.000000623 -0.000000624 0.000000020 7 7 0.000001241 -0.000000388 0.000000568 8 7 -0.000000176 0.000000054 -0.000000030 9 7 -0.000000480 -0.000002170 -0.000001166 10 6 0.000000888 -0.000000776 0.000000213 11 6 0.000000854 -0.000000259 0.000000620 12 6 0.000000526 0.000000164 0.000000367 13 6 0.000000104 0.000000413 0.000000162 14 6 -0.000000212 0.000000541 0.000000197 15 6 -0.000000585 0.000000914 -0.000000060 16 6 -0.000000165 0.000000484 0.000000094 17 6 -0.000000119 0.000000312 0.000000048 18 6 -0.000000177 -0.000000085 -0.000000224 19 6 -0.000000459 -0.000001727 -0.000000971 20 6 -0.000000204 -0.000000500 -0.000000296 21 6 -0.000000100 -0.000000637 -0.000000335 22 6 -0.000000051 -0.000001113 -0.000000560 23 6 -0.000000364 -0.000001363 -0.000000759 24 6 -0.000000509 -0.000001229 -0.000000703 25 6 -0.000000409 -0.000000794 -0.000000583 26 6 -0.000000106 0.000000549 0.000000266 27 6 -0.000000087 0.000000385 -0.000000012 28 6 -0.000000221 0.000000590 0.000000139 29 6 -0.000000079 0.000000956 0.000000345 30 6 0.000000178 0.000001117 0.000000542 31 6 0.000000160 0.000000934 0.000000461 32 1 0.000000997 -0.000001121 0.000000167 33 1 0.000000884 0.000000251 0.000000621 34 1 -0.000000217 -0.000000119 -0.000000206 35 1 -0.000000040 0.000000988 0.000000324 36 1 -0.000000025 0.000000260 0.000000063 37 1 0.000000099 -0.000000465 -0.000000153 38 1 -0.000000033 -0.000001206 -0.000000511 39 1 -0.000000687 -0.000001408 -0.000000957 40 1 -0.000000569 -0.000000648 -0.000000592 41 1 -0.000000299 0.000000094 -0.000000163 42 1 -0.000000082 0.000001094 0.000000404 43 1 0.000000276 0.000001417 0.000000738 44 1 0.000000626 0.000000479 0.000000587 45 1 0.000000550 0.000000046 0.000000330 46 1 -0.000000782 0.000000545 -0.000000253 47 1 -0.000000791 0.000001048 -0.000000071 48 1 -0.000000652 0.000001034 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002170 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000076 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 102 131 DE= 8.19D-12 DEPred=-3.84D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00368 0.00513 0.00754 Eigenvalues --- 0.00854 0.01033 0.01314 0.01566 0.01665 Eigenvalues --- 0.01855 0.01988 0.02125 0.02132 0.02142 Eigenvalues --- 0.02178 0.02190 0.02220 0.02232 0.02238 Eigenvalues --- 0.02244 0.02248 0.02265 0.02276 0.02291 Eigenvalues --- 0.02300 0.02317 0.02339 0.02355 0.02476 Eigenvalues --- 0.02532 0.02904 0.03025 0.03461 0.04416 Eigenvalues --- 0.04901 0.05057 0.05233 0.05515 0.05562 Eigenvalues --- 0.05624 0.05978 0.06765 0.07201 0.07377 Eigenvalues --- 0.07707 0.08534 0.08732 0.09631 0.12848 Eigenvalues --- 0.15295 0.15824 0.15862 0.15977 0.15983 Eigenvalues --- 0.15999 0.16002 0.16004 0.16011 0.16022 Eigenvalues --- 0.16039 0.16109 0.16311 0.17518 0.17789 Eigenvalues --- 0.19207 0.19742 0.21541 0.22024 0.22324 Eigenvalues --- 0.22908 0.23196 0.23445 0.23512 0.23730 Eigenvalues --- 0.24179 0.24600 0.24978 0.25003 0.25067 Eigenvalues --- 0.25308 0.25772 0.25925 0.26940 0.27947 Eigenvalues --- 0.28442 0.29573 0.29778 0.30638 0.31636 Eigenvalues --- 0.33194 0.33867 0.34471 0.34588 0.34715 Eigenvalues --- 0.34759 0.35073 0.35186 0.35409 0.35509 Eigenvalues --- 0.35546 0.35578 0.35609 0.35657 0.35741 Eigenvalues --- 0.35987 0.36093 0.36194 0.36628 0.37916 Eigenvalues --- 0.40183 0.40807 0.41188 0.42802 0.42949 Eigenvalues --- 0.43627 0.45465 0.46116 0.46313 0.47061 Eigenvalues --- 0.47216 0.47461 0.47650 0.48174 0.48386 Eigenvalues --- 0.48733 0.50240 0.51288 0.51657 0.52440 Eigenvalues --- 0.52888 0.53981 0.55904 0.57441 0.60304 Eigenvalues --- 0.67105 0.70111 1.30960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.26564509D-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= 2.82802507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 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R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 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-0.00000 0.01496 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.848742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.926461 6.673803 2 9 0 -1.988852 10.819387 2.821662 3 9 0 2.368163 9.375483 -0.054385 4 8 0 1.084425 8.418283 4.470444 5 7 0 1.125767 11.197774 5.089103 6 7 0 2.143732 10.918715 5.934764 7 7 0 2.701404 12.623982 4.566411 8 7 0 -0.492430 7.381498 6.490008 9 7 0 3.769451 4.254611 11.989863 10 6 0 3.060342 11.797224 5.582694 11 6 0 1.479422 12.213745 4.284223 12 6 0 -0.101784 10.427970 5.116083 13 6 0 -0.055045 9.191350 4.179926 14 6 0 -1.351262 8.339409 4.374021 15 6 0 -1.369214 7.118132 3.444047 16 6 0 -1.478475 7.879646 5.803464 17 6 0 -2.193894 7.228595 8.034234 18 6 0 -0.874592 7.012636 7.765507 19 6 0 2.985441 4.722374 11.278435 20 6 0 0.120968 6.429656 8.682227 21 6 0 -0.114460 6.371242 10.060161 22 6 0 0.818249 5.809923 10.914101 23 6 0 2.013883 5.301683 10.397123 24 6 0 2.264354 5.361621 9.023621 25 6 0 1.322385 5.922119 8.177878 26 6 0 0.070078 9.649267 2.730205 27 6 0 1.179248 9.294625 1.966539 28 6 0 1.283841 9.733945 0.658682 29 6 0 0.321198 10.524492 0.058036 30 6 0 -0.790604 10.885527 0.808419 31 6 0 -0.892528 10.445711 2.114772 32 1 0 4.019135 11.848669 6.079455 33 1 0 0.823834 12.619204 3.527246 34 1 0 0.912129 7.972871 5.323133 35 1 0 -2.207676 8.975042 4.140846 36 1 0 -2.744162 7.002787 8.934842 37 1 0 -1.027519 6.782033 10.475313 38 1 0 0.628933 5.770754 11.980355 39 1 0 3.191571 4.967361 8.624403 40 1 0 1.511087 5.963203 7.112416 41 1 0 1.954135 8.677055 2.399307 42 1 0 0.441636 10.846917 -0.968930 43 1 0 -1.578961 11.502546 0.394457 44 1 0 -0.929826 11.080972 4.841715 45 1 0 -0.239758 10.104722 6.147101 46 1 0 -0.487233 6.499170 3.616944 47 1 0 -2.260327 6.514485 3.627480 48 1 0 -1.377454 7.428130 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917993 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647681 4.234243 4.799822 0.000000 5 N 5.482211 3.871087 5.596406 2.847810 0.000000 6 N 5.977718 5.174894 6.188848 3.085211 1.352505 7 N 7.665819 5.319701 5.658229 4.506855 2.188586 8 N 2.551354 5.245486 7.415393 2.764062 4.375507 9 N 9.341984 12.661368 13.162478 9.004843 10.139876 10 C 7.255090 5.837279 6.174188 4.069225 2.084599 11 C 6.630276 4.014006 5.260143 3.820501 1.343540 12 C 4.117929 2.996432 5.825986 2.421318 1.449209 13 C 4.045210 2.869669 4.882134 1.407275 2.499332 14 C 2.847137 2.994433 5.875232 2.438870 3.849320 15 C 3.697742 3.804024 5.594877 2.960444 5.057136 16 C 1.734535 4.218258 7.165790 2.938627 4.278126 17 C 1.718370 6.332988 9.531382 4.986315 5.953850 18 C 2.540022 6.338338 8.789152 4.083017 5.355367 19 C 8.187359 11.551371 12.266428 7.976362 9.148608 20 C 3.984786 7.620190 9.489793 4.756260 6.054347 21 C 4.699645 8.700299 10.839415 6.072285 7.038821 22 C 6.072253 9.922808 11.637145 6.956660 7.940662 23 C 6.758154 10.190906 11.222984 6.760371 7.982965 24 C 6.291546 9.292000 9.926331 5.609531 7.130042 25 C 4.977344 7.977254 8.988299 4.475772 6.116513 26 C 5.273663 2.369966 3.620787 2.360646 3.012765 27 C 6.427590 3.618425 2.346101 2.654526 3.657218 28 C 7.590321 4.070281 1.346371 4.037358 4.668662 29 C 7.836047 3.613990 2.350091 4.948533 5.139287 30 C 6.924162 2.343784 3.605895 4.797234 4.700450 31 C 5.610800 1.356928 4.059894 3.683476 3.672296 32 H 8.043539 6.911480 6.816623 4.792598 3.126666 33 H 6.810103 3.412975 5.072944 4.313383 2.133313 34 H 4.118311 4.772390 5.745002 0.977321 3.240434 35 H 2.847626 2.278099 6.220822 3.355078 4.117229 36 H 2.453610 7.246233 10.609983 6.049178 6.882149 37 H 4.423351 8.706478 11.363590 6.572372 7.290177 38 H 6.768853 10.780684 12.682821 7.975942 8.785713 39 H 7.115207 9.734207 9.768873 5.796922 7.455464 40 H 4.919321 7.364961 7.983812 3.631731 5.625211 41 H 6.569766 4.507229 2.584536 2.261186 3.778256 42 H 8.867646 4.502956 2.590950 5.991513 6.106627 43 H 7.360449 2.554612 4.506179 5.763677 5.426614 44 H 4.183658 2.295774 6.144691 3.359310 2.073718 45 H 3.538482 3.824738 6.766940 2.721896 2.044207 46 H 4.193573 4.642371 5.468557 2.623274 5.181303 47 H 3.433509 4.388077 6.569958 3.939848 5.961138 48 H 4.592882 3.471899 4.882120 3.367055 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446297 6.433075 0.000000 9 N 9.149725 11.238093 7.628202 0.000000 10 C 1.317537 1.358380 5.739691 9.921979 0.000000 11 C 2.200613 1.319532 5.666066 11.312335 2.087780 12 C 2.439962 3.603120 3.364709 10.017268 3.477301 13 C 3.301192 4.419316 2.967043 9.999663 4.296973 14 C 4.615596 5.900736 2.476406 10.045314 5.734075 15 C 5.743597 6.938590 3.180565 10.374806 6.788865 16 C 4.730071 6.442858 1.300684 8.885558 5.999751 17 C 6.069577 8.068454 2.302822 7.749391 7.381695 18 C 5.264917 7.383032 1.381667 6.857042 6.568154 19 C 8.225445 10.371468 6.488109 1.157412 9.082983 20 C 5.638420 7.871992 2.467404 5.383559 6.859869 21 C 6.542006 8.786759 3.729540 4.825831 7.718054 22 C 7.256064 9.501097 4.874457 3.505118 8.324581 23 C 7.174996 9.385412 5.086530 2.591370 8.152659 24 C 6.359000 8.532269 4.254287 3.505621 7.341019 25 C 5.538244 7.736883 2.876152 4.827001 6.653746 26 C 4.022529 4.375439 4.426659 11.337060 4.657477 27 C 4.394851 4.490090 5.188096 11.514249 4.783105 28 C 5.475412 5.062820 6.534027 12.829537 5.626630 29 C 6.165467 5.513501 7.204906 13.912957 6.296396 30 C 5.906848 5.416535 6.681885 13.776351 6.201184 31 C 4.902545 4.865362 5.356507 12.553135 5.429388 32 H 2.098306 2.151006 6.362264 9.626265 1.081065 33 H 3.229541 2.145963 6.159877 12.258016 3.146822 34 H 3.250990 5.040532 1.919403 8.150769 4.394071 35 H 5.092226 6.131471 3.316627 10.936891 6.147817 36 H 6.944528 8.962991 3.345285 7.701479 8.241104 37 H 6.912710 9.107599 4.065506 5.629622 8.111749 38 H 8.083643 10.306718 5.830597 3.487353 9.119219 39 H 6.614434 8.679367 4.894442 3.488306 7.477716 40 H 5.132661 7.229452 2.532396 5.639946 6.227041 41 H 4.190519 4.564317 4.939431 10.715976 4.592723 42 H 7.110786 6.237348 8.277521 14.915199 7.119303 43 H 6.700321 6.081476 7.437696 14.683035 6.966188 44 H 3.266166 3.955061 4.073610 10.944333 4.121105 45 H 2.527587 4.182784 2.756335 9.188875 3.751503 46 H 5.641511 6.970095 3.005499 9.657286 6.672244 47 H 6.642028 7.926306 3.474368 10.554369 7.748529 48 H 6.090400 6.952467 4.187065 11.338841 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391215 1.551710 0.000000 14 C 4.799095 2.544393 1.563219 0.000000 15 C 5.897957 3.918815 2.562575 1.535152 0.000000 16 C 5.462752 2.976865 2.526380 1.506942 2.481671 17 C 7.239306 4.809213 4.825222 3.916771 4.664988 18 C 6.686722 4.391034 4.274907 3.672835 4.350953 19 C 10.358945 8.947590 8.922170 8.919690 9.277948 20 C 7.392125 5.362230 5.284756 4.937130 5.489369 21 C 8.368797 6.395397 6.521786 6.142927 6.775339 22 C 9.241286 7.469259 7.585895 7.340145 7.892916 23 C 9.242824 7.657953 7.619941 7.538550 7.942928 24 C 8.368369 6.821682 6.596045 6.599900 6.886203 25 C 7.400660 5.630767 5.344979 5.240325 5.575331 26 C 3.313272 2.515617 1.525462 2.537334 2.997962 27 C 3.739388 3.584012 2.536381 3.621034 3.662624 28 C 4.396840 4.719116 3.806072 4.763637 4.651821 29 C 4.696351 5.076620 4.348426 5.118538 5.091744 30 C 4.358715 4.386320 3.844261 4.417077 4.634068 31 C 3.668598 3.103782 2.557277 3.122683 3.614828 32 H 3.131498 4.464129 5.221925 6.638115 7.639219 33 H 1.080374 2.860539 3.598417 4.874907 5.922683 34 H 4.402972 2.664282 1.930554 2.481553 3.076698 35 H 4.909628 2.738041 2.163825 1.091717 2.153292 36 H 8.162169 5.770351 5.884758 4.952557 5.661503 37 H 8.609172 6.547609 6.810463 6.305236 7.047583 38 H 10.073029 8.327174 8.544880 8.268946 8.869982 39 H 8.618509 7.278237 6.938009 7.076283 7.229292 40 H 6.860681 5.149838 4.633917 4.619329 4.804885 41 H 4.035646 3.830585 2.733479 3.865119 3.816591 42 H 5.526376 6.123578 5.431235 6.168403 6.054534 43 H 4.998979 5.062660 4.689747 5.088635 5.344818 44 H 2.720009 1.089653 2.184921 2.812919 4.225002 45 H 3.297555 1.089277 2.176728 2.737807 4.183527 46 H 6.080243 4.222731 2.784164 2.169376 1.091283 47 H 6.848255 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244452 2.834368 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027124 2.500925 3.716497 1.399122 22 C 5.973049 4.402189 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869689 6.254434 5.761812 10.288141 6.767204 27 C 4.877259 7.243169 6.561537 10.529921 7.377566 28 C 6.126793 8.530544 7.910203 11.865515 8.754877 29 C 6.576016 8.989347 8.553838 12.909691 9.549055 30 C 5.870176 8.219171 7.962876 12.722586 9.092997 31 C 4.531498 6.861736 6.611893 11.479022 7.764492 32 H 6.786239 7.985486 7.083682 8.881554 7.164903 33 H 5.739792 7.647110 7.230568 11.274458 8.085688 34 H 2.440164 4.189439 3.174841 7.094362 3.780339 35 H 2.120360 4.267170 4.332010 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820196 2.742028 2.723897 4.581599 2.158321 38 H 6.858759 5.066115 4.644115 2.672999 3.401445 39 H 6.184531 5.870665 4.631904 2.673274 3.401507 40 H 3.784651 4.022169 2.686875 4.590109 2.148096 41 H 4.899689 7.145388 6.290316 9.774559 6.919999 42 H 7.639165 10.054612 9.629358 13.927631 10.618844 43 H 6.510980 8.775591 8.659549 13.611226 9.864639 44 H 3.387398 5.160509 5.010286 9.858623 6.122780 45 H 2.569722 3.956264 3.547287 8.105687 4.479185 46 H 2.769323 4.791367 4.198127 8.597378 5.102140 47 H 2.685119 4.464734 4.392230 9.448114 5.588222 48 H 3.436939 5.698741 5.407186 10.257751 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031672 9.070638 9.025602 7.925013 6.718411 27 C 8.702102 9.608972 9.365626 8.151588 7.069302 28 C 10.082203 10.990375 10.724511 9.489511 8.430292 29 C 10.838902 11.846028 11.706393 10.526766 9.387015 30 C 10.316524 11.422564 11.444986 10.360301 9.132857 31 C 8.963029 10.091852 10.173770 9.140354 7.882258 32 H 7.933148 8.371734 8.094833 7.336836 6.841041 33 H 9.088257 10.046491 10.107302 9.217253 8.168714 34 H 5.104757 5.995506 5.839048 4.726600 3.538851 35 H 6.797030 8.065432 8.393815 7.543033 6.170843 36 H 2.929253 4.246312 5.260325 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263446 9.056070 8.681115 7.414167 6.432781 42 H 11.915610 12.911993 12.743969 11.543909 10.425615 43 H 11.040873 12.198995 12.304981 11.266965 10.007029 44 H 7.076620 8.228827 8.539799 7.771878 6.543409 45 H 5.409862 6.502997 6.797851 6.086210 4.904948 46 H 6.455259 7.444988 7.325325 6.172309 4.940630 47 H 6.782673 7.941593 8.097396 7.135837 5.821756 48 H 7.837332 8.942422 8.944939 7.838021 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612858 6.429516 7.189275 7.200351 33 H 3.166062 3.689844 4.094506 4.083611 3.606115 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046319 4.094278 36 H 7.308989 8.318829 9.600982 10.029782 9.215791 37 H 8.331413 9.142329 10.508207 11.150996 10.504458 38 H 10.045917 10.630006 12.013162 12.838786 12.368837 39 H 8.148959 8.191570 9.476944 10.606761 10.581683 40 H 5.904857 6.139099 7.478022 8.484425 8.322705 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988217 4.920627 4.975774 4.040429 45 H 3.461014 4.488534 5.708027 6.129241 5.423524 46 H 3.319640 3.649050 4.727768 5.433471 5.217276 47 H 4.007835 4.724255 5.633809 5.956958 5.404923 48 H 2.671944 3.194766 3.927320 4.236440 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108867 4.161423 0.000000 34 H 4.434558 5.024671 4.982110 0.000000 35 H 2.827977 7.126648 4.779799 3.483581 0.000000 36 H 7.861019 8.796477 8.574196 5.230103 5.211526 37 H 9.129042 8.394229 9.261518 5.632521 6.806433 38 H 11.022694 9.124425 10.880915 7.017701 8.931501 39 H 9.437557 7.383361 9.494098 5.012716 8.081810 40 H 7.130686 6.480434 7.591318 2.756637 5.632992 41 H 3.363420 5.278907 4.253277 3.182830 4.521330 42 H 3.383811 7.967543 4.847955 6.933365 6.052485 43 H 2.132504 7.986093 4.103013 6.554081 4.562783 44 H 2.800209 5.158835 2.677557 3.644840 2.561066 45 H 4.099032 4.602618 3.783846 2.559406 3.028851 46 H 4.242166 7.415420 6.259534 2.653505 3.060122 47 H 4.428735 8.596357 6.840299 3.881573 2.514092 48 H 3.069374 7.887892 5.750525 3.754523 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317035 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744377 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814944 10.099466 7.351523 5.456617 42 H 11.091047 12.233249 13.909942 11.582890 9.502764 43 H 9.723358 11.144999 13.113400 11.541171 9.239247 44 H 6.056162 7.087161 9.032625 8.286789 6.107839 45 H 4.864724 5.513098 7.318794 6.656089 4.598855 46 H 5.798913 6.885430 8.468947 6.399584 4.061879 47 H 5.351694 6.963061 8.869695 7.555529 5.164518 48 H 6.691904 8.110853 9.929634 8.105666 5.719893 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478996 5.974888 4.514112 0.000000 45 H 4.571363 7.187005 6.069621 1.770110 0.000000 46 H 3.490859 6.387170 6.050625 4.763283 4.411683 47 H 4.893547 6.870047 5.983097 4.908911 4.829182 48 H 3.557990 5.131485 4.544766 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724516 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4488010635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2604 447. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000091 0.000000697 0.000000268 2 9 0.000000257 0.000001183 0.000000629 3 9 -0.000000443 0.000000425 -0.000000044 4 8 -0.000000191 0.000000139 -0.000000238 5 7 0.000000701 -0.000000230 0.000000459 6 7 0.000000820 -0.000000669 0.000000333 7 7 0.000000905 -0.000000641 0.000000413 8 7 -0.000000226 0.000000038 -0.000000277 9 7 -0.000000443 -0.000002129 -0.000001094 10 6 0.000000958 -0.000000694 0.000000256 11 6 0.000000876 0.000000025 0.000000328 12 6 0.000000625 0.000000386 0.000000344 13 6 -0.000000072 0.000000120 0.000000177 14 6 -0.000000117 0.000000827 0.000000069 15 6 -0.000000734 0.000000709 -0.000000098 16 6 -0.000000053 0.000000449 0.000000138 17 6 0.000000004 0.000000203 0.000000098 18 6 -0.000000175 -0.000000041 0.000000051 19 6 -0.000000457 -0.000001758 -0.000001058 20 6 -0.000000269 -0.000000525 -0.000000460 21 6 -0.000000036 -0.000000688 -0.000000273 22 6 -0.000000284 -0.000001081 -0.000000537 23 6 -0.000000267 -0.000001388 -0.000000700 24 6 -0.000000509 -0.000001131 -0.000000831 25 6 -0.000000513 -0.000000753 -0.000000551 26 6 0.000000268 0.000000531 0.000000166 27 6 -0.000000343 0.000000381 0.000000172 28 6 -0.000000144 0.000000552 0.000000002 29 6 0.000000031 0.000000945 0.000000392 30 6 0.000000044 0.000001166 0.000000536 31 6 0.000000240 0.000000905 0.000000466 32 1 0.000001018 -0.000001213 0.000000188 33 1 0.000001009 0.000000183 0.000000738 34 1 -0.000000135 -0.000000168 -0.000000061 35 1 0.000000030 0.000000908 0.000000432 36 1 -0.000000071 0.000000247 0.000000103 37 1 0.000000039 -0.000000503 -0.000000149 38 1 -0.000000060 -0.000001248 -0.000000540 39 1 -0.000000623 -0.000001337 -0.000000956 40 1 -0.000000495 -0.000000596 -0.000000603 41 1 -0.000000305 0.000000076 -0.000000128 42 1 -0.000000047 0.000001111 0.000000377 43 1 0.000000254 0.000001463 0.000000738 44 1 0.000000686 0.000000437 0.000000645 45 1 0.000000510 0.000000006 0.000000358 46 1 -0.000000766 0.000000595 -0.000000255 47 1 -0.000000744 0.000001073 -0.000000052 48 1 -0.000000663 0.000001013 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000059 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 132 DE= 1.50D-11 DEPred=-2.85D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00368 0.00513 0.00754 Eigenvalues --- 0.00854 0.01033 0.01314 0.01566 0.01665 Eigenvalues --- 0.01855 0.01988 0.02125 0.02132 0.02142 Eigenvalues --- 0.02178 0.02190 0.02220 0.02232 0.02238 Eigenvalues --- 0.02244 0.02248 0.02265 0.02276 0.02291 Eigenvalues --- 0.02300 0.02317 0.02339 0.02355 0.02476 Eigenvalues --- 0.02532 0.02904 0.03025 0.03461 0.04416 Eigenvalues --- 0.04901 0.05057 0.05233 0.05515 0.05562 Eigenvalues --- 0.05624 0.05978 0.06765 0.07201 0.07377 Eigenvalues --- 0.07707 0.08534 0.08732 0.09631 0.12848 Eigenvalues --- 0.15295 0.15824 0.15862 0.15977 0.15983 Eigenvalues --- 0.15999 0.16002 0.16004 0.16011 0.16022 Eigenvalues --- 0.16039 0.16109 0.16311 0.17518 0.17789 Eigenvalues --- 0.19207 0.19742 0.21541 0.22024 0.22324 Eigenvalues --- 0.22908 0.23196 0.23445 0.23512 0.23730 Eigenvalues --- 0.24179 0.24600 0.24978 0.25003 0.25067 Eigenvalues --- 0.25308 0.25772 0.25925 0.26940 0.27947 Eigenvalues --- 0.28442 0.29573 0.29778 0.30638 0.31636 Eigenvalues --- 0.33194 0.33867 0.34471 0.34588 0.34715 Eigenvalues --- 0.34759 0.35073 0.35186 0.35409 0.35509 Eigenvalues --- 0.35546 0.35578 0.35609 0.35657 0.35741 Eigenvalues --- 0.35987 0.36093 0.36194 0.36628 0.37916 Eigenvalues --- 0.40183 0.40807 0.41188 0.42802 0.42949 Eigenvalues --- 0.43627 0.45465 0.46116 0.46313 0.47061 Eigenvalues --- 0.47216 0.47461 0.47650 0.48174 0.48386 Eigenvalues --- 0.48733 0.50240 0.51288 0.51657 0.52440 Eigenvalues --- 0.52888 0.53981 0.55904 0.57441 0.60304 Eigenvalues --- 0.67105 0.70111 1.30960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.36604910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82802512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 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0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 0.00000 0.00000 -0.00001 -0.00001 1.27170 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 -0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11833 -0.00000 0.00000 -0.00000 -0.00000 3.11833 D10 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 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-0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.088548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926442 6.673798 2 9 0 -1.988850 10.819395 2.821666 3 9 0 2.368157 9.375478 -0.054387 4 8 0 1.084421 8.418276 4.470439 5 7 0 1.125777 11.197765 5.089102 6 7 0 2.143745 10.918700 5.934758 7 7 0 2.701419 12.623966 4.566405 8 7 0 -0.492433 7.381501 6.490009 9 7 0 3.769458 4.254639 11.989871 10 6 0 3.060358 11.797204 5.582685 11 6 0 1.479434 12.213735 4.284222 12 6 0 -0.101777 10.427967 5.116086 13 6 0 -0.055047 9.191347 4.179926 14 6 0 -1.351267 8.339413 4.374022 15 6 0 -1.369228 7.118138 3.444045 16 6 0 -1.478479 7.879645 5.803464 17 6 0 -2.193901 7.228576 8.034228 18 6 0 -0.874596 7.012631 7.765505 19 6 0 2.985447 4.722395 11.278441 20 6 0 0.120966 6.429657 8.682227 21 6 0 -0.114475 6.371219 10.060158 22 6 0 0.818236 5.809906 10.914100 23 6 0 2.013886 5.301697 10.397127 24 6 0 2.264369 5.361660 9.023628 25 6 0 1.322398 5.922150 8.177884 26 6 0 0.070076 9.649267 2.730206 27 6 0 1.179244 9.294622 1.966537 28 6 0 1.283837 9.733944 0.658681 29 6 0 0.321197 10.524496 0.058038 30 6 0 -0.790603 10.885534 0.808422 31 6 0 -0.892528 10.445716 2.114775 32 1 0 4.019154 11.848644 6.079441 33 1 0 0.823844 12.619199 3.527249 34 1 0 0.912128 7.972868 5.323131 35 1 0 -2.207679 8.975051 4.140853 36 1 0 -2.744171 7.002761 8.934833 37 1 0 -1.027546 6.781986 10.475307 38 1 0 0.628910 5.770719 11.980351 39 1 0 3.191599 4.967424 8.624414 40 1 0 1.511110 5.963253 7.112424 41 1 0 1.954128 8.677048 2.399304 42 1 0 0.441635 10.846923 -0.968927 43 1 0 -1.578958 11.502557 0.394462 44 1 0 -0.929817 11.080974 4.841721 45 1 0 -0.239750 10.104718 6.147103 46 1 0 -0.487247 6.499173 3.616936 47 1 0 -2.260341 6.514493 3.627482 48 1 0 -1.377473 7.428138 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918004 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647685 4.234244 4.799820 0.000000 5 N 5.482229 3.871089 5.596402 2.847809 0.000000 6 N 5.977738 5.174896 6.188841 3.085209 1.352505 7 N 7.665837 5.319700 5.658220 4.506853 2.188586 8 N 2.551354 5.245486 7.415392 2.764061 4.375502 9 N 9.341984 12.661363 13.162477 9.004840 10.139856 10 C 7.255109 5.837279 6.174178 4.069223 2.084599 11 C 6.630294 4.014006 5.260138 3.820500 1.343540 12 C 4.117946 2.996435 5.825984 2.421318 1.449209 13 C 4.045216 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849320 15 C 3.697731 3.804023 5.594878 2.960446 5.057136 16 C 1.734535 4.218261 7.165790 2.938628 4.278129 17 C 1.718370 6.332995 9.531383 4.986318 5.953864 18 C 2.540022 6.338340 8.789153 4.083019 5.355369 19 C 8.187359 11.551366 12.266426 7.976360 9.148590 20 C 3.984786 7.620190 9.489792 4.756260 6.054342 21 C 4.699643 8.700305 10.839422 6.072294 7.038834 22 C 6.072252 9.922812 11.637150 6.956667 7.940668 23 C 6.758154 10.190902 11.222983 6.760369 7.982950 24 C 6.291547 9.291990 9.926322 5.609520 7.130008 25 C 4.977345 7.977245 8.988291 4.475759 6.116482 26 C 5.273668 2.369966 3.620786 2.360646 3.012764 27 C 6.427592 3.618425 2.346101 2.654524 3.657215 28 C 7.590324 4.070281 1.346371 4.037356 4.668659 29 C 7.836051 3.613990 2.350091 4.948531 5.139285 30 C 6.924169 2.343784 3.605895 4.797233 4.700449 31 C 5.610807 1.356928 4.059894 3.683476 3.672296 32 H 8.043559 6.911480 6.816611 4.792595 3.126666 33 H 6.810119 3.412974 5.072942 4.313382 2.133313 34 H 4.118316 4.772391 5.745001 0.977321 3.240428 35 H 2.847627 2.278101 6.220824 3.355078 4.117228 36 H 2.453610 7.246241 10.609984 6.049183 6.882166 37 H 4.423349 8.706491 11.363602 6.572388 7.290207 38 H 6.768852 10.780691 12.682831 7.975953 8.785729 39 H 7.115208 9.734192 9.768858 5.796903 7.455414 40 H 4.919323 7.364947 7.983795 3.631705 5.625161 41 H 6.569766 4.507229 2.584536 2.261184 3.778253 42 H 8.867650 4.502956 2.590950 5.991511 6.106624 43 H 7.360457 2.554612 4.506179 5.763676 5.426613 44 H 4.183676 2.295778 6.144691 3.359310 2.073717 45 H 3.538502 3.824741 6.766938 2.721896 2.044207 46 H 4.193564 4.642368 5.468553 2.623273 5.181302 47 H 3.433491 4.388078 6.569961 3.939848 5.961138 48 H 4.592872 3.471895 4.882125 3.367059 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446292 6.433069 0.000000 9 N 9.149702 11.238069 7.628202 0.000000 10 C 1.317537 1.358380 5.739686 9.921953 0.000000 11 C 2.200613 1.319532 5.666060 11.312315 2.087780 12 C 2.439962 3.603119 3.364704 10.017253 3.477301 13 C 3.301192 4.419314 2.967041 9.999658 4.296972 14 C 4.615596 5.900734 2.476407 10.045315 5.734075 15 C 5.743597 6.938588 3.180571 10.374819 6.788864 16 C 4.730074 6.442860 1.300684 8.885558 5.999754 17 C 6.069593 8.068468 2.302822 7.749391 7.381711 18 C 5.264921 7.383035 1.381667 6.857042 6.568158 19 C 8.225424 10.371447 6.488109 1.157412 9.082960 20 C 5.638416 7.871988 2.467404 5.383559 6.859866 21 C 6.542023 8.786776 3.729542 4.825831 7.718073 22 C 7.256073 9.501106 4.874458 3.505118 8.324592 23 C 7.174979 9.385395 5.086530 2.591370 8.152642 24 C 6.358959 8.532230 4.254285 3.505622 7.340976 25 C 5.538207 7.736848 2.876150 4.827002 6.653708 26 C 4.022527 4.375435 4.426658 11.337056 4.657473 27 C 4.394845 4.490085 5.188095 11.514246 4.783098 28 C 5.475406 5.062812 6.534027 12.829534 5.626622 29 C 6.165462 5.513493 7.204906 13.912953 6.296389 30 C 5.906845 5.416530 6.681884 13.776346 6.201179 31 C 4.902544 4.865359 5.356507 12.553130 5.429385 32 H 2.098305 2.151006 6.362259 9.626237 1.081065 33 H 3.229542 2.145963 6.159872 12.257997 3.146822 34 H 3.250983 5.040526 1.919404 8.150766 4.394065 35 H 5.092225 6.131470 3.316626 10.936889 6.147816 36 H 6.944549 8.963011 3.345285 7.701480 8.241125 37 H 6.912747 9.107636 4.065509 5.629621 8.111789 38 H 8.083665 10.306740 5.830599 3.487353 9.119244 39 H 6.614373 8.679306 4.894440 3.488307 7.477649 40 H 5.132600 7.229395 2.532393 5.639946 6.226979 41 H 4.190512 4.564311 4.939430 10.715974 4.592715 42 H 7.110781 6.237340 8.277522 14.915196 7.119295 43 H 6.700320 6.081471 7.437697 14.683030 6.966184 44 H 3.266167 3.955060 4.073604 10.944317 4.121105 45 H 2.527589 4.182785 2.756328 9.188858 3.751505 46 H 5.641510 6.970091 3.005509 9.657304 6.672241 47 H 6.642028 7.926304 3.474373 10.554382 7.748528 48 H 6.090402 6.952466 4.187072 11.338855 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799094 2.544394 1.563218 0.000000 15 C 5.897956 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976868 2.526381 1.506942 2.481671 17 C 7.239319 4.809224 4.825227 3.916771 4.664983 18 C 6.686724 4.391035 4.274908 3.672836 4.350955 19 C 10.358926 8.947576 8.922166 8.919691 9.277959 20 C 7.392121 5.362226 5.284754 4.937131 5.489375 21 C 8.368810 6.395406 6.521793 6.142929 6.775341 22 C 9.241293 7.469262 7.585899 7.340147 7.892921 23 C 9.242809 7.657942 7.619937 7.538552 7.942938 24 C 8.368336 6.821657 6.596033 6.599899 6.886218 25 C 7.400629 5.630743 5.344967 5.240325 5.575344 26 C 3.313269 2.515617 1.525463 2.537334 2.997962 27 C 3.739384 3.584011 2.536381 3.621035 3.662625 28 C 4.396836 4.719115 3.806072 4.763638 4.651822 29 C 4.696347 5.076620 4.348426 5.118539 5.091744 30 C 4.358712 4.386321 3.844262 4.417078 4.634068 31 C 3.668595 3.103783 2.557277 3.122684 3.614827 32 H 3.131499 4.464129 5.221924 6.638115 7.639218 33 H 1.080373 2.860538 3.598417 4.874905 5.922682 34 H 4.402967 2.664278 1.930553 2.481555 3.076705 35 H 4.909626 2.738041 2.163825 1.091717 2.153292 36 H 8.162186 5.770365 5.884763 4.952557 5.661496 37 H 8.609203 6.547632 6.810477 6.305240 7.047581 38 H 10.073046 8.327185 8.544889 8.268949 8.869984 39 H 8.618457 7.278201 6.937990 7.076282 7.229311 40 H 6.860631 5.149800 4.633895 4.619327 4.804905 41 H 4.035642 3.830583 2.733478 3.865118 3.816592 42 H 5.526371 6.123577 5.431235 6.168404 6.054534 43 H 4.998976 5.062661 4.689748 5.088636 5.344817 44 H 2.720008 1.089653 2.184922 2.812920 4.225003 45 H 3.297556 1.089277 2.176728 2.737807 4.183528 46 H 6.080240 4.222731 2.784162 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761814 10.288138 6.767203 27 C 4.877259 7.243171 6.561537 10.529918 7.377565 28 C 6.126794 8.530546 7.910203 11.865512 8.754877 29 C 6.576017 8.989350 8.553840 12.909688 9.549055 30 C 5.870178 8.219176 7.962878 12.722583 9.092997 31 C 4.531500 6.861741 6.611894 11.479018 7.764492 32 H 6.786242 7.985503 7.083686 8.881529 7.164899 33 H 5.739793 7.647121 7.230569 11.274441 8.085684 34 H 2.440166 4.189443 3.174843 7.094359 3.780339 35 H 2.120359 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774557 6.919998 42 H 7.639166 10.054615 9.629360 13.927628 10.618844 43 H 6.510982 8.775596 8.659552 13.611222 9.864639 44 H 3.387401 5.160521 5.010287 9.858608 6.122775 45 H 2.569725 3.956278 3.547288 8.105672 4.479179 46 H 2.769323 4.791364 4.198132 8.597395 5.102150 47 H 2.685116 4.464722 4.392228 9.448125 5.588226 48 H 3.436938 5.698736 5.407188 10.257764 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070643 9.025599 7.925003 6.718401 27 C 8.702109 9.608978 9.365624 8.151578 7.069292 28 C 10.082210 10.990381 10.724509 9.489502 8.430282 29 C 10.838908 11.846033 11.706391 10.526757 9.387007 30 C 10.316531 11.422569 11.444984 10.360292 9.132848 31 C 8.963036 10.091857 10.173767 9.140344 7.882248 32 H 7.933169 8.371747 8.094814 7.336789 6.841000 33 H 9.088268 10.046496 10.107288 9.217222 8.168686 34 H 5.104764 5.995511 5.839046 4.726589 3.538839 35 H 6.797030 8.065431 8.393814 7.543030 6.170840 36 H 2.929249 4.246310 5.260326 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056075 8.681113 7.414157 6.432770 42 H 11.915616 12.911998 12.743967 11.543900 10.425607 43 H 11.040879 12.199000 12.304978 11.266956 10.007020 44 H 7.076627 8.228829 8.539787 7.771854 6.543387 45 H 5.409871 6.502999 6.797837 6.086182 4.904921 46 H 6.455265 7.444997 7.325340 6.172330 4.940649 47 H 6.782669 7.941592 8.097406 7.135855 5.821773 48 H 7.837335 8.942428 8.944951 7.838037 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625820 5.612850 6.429506 7.189266 7.200346 33 H 3.166061 3.689843 4.094505 4.083609 3.606113 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037452 4.989200 5.046322 4.094281 36 H 7.308993 8.318832 9.600984 10.029785 9.215796 37 H 8.331427 9.142342 10.508220 11.151008 10.504471 38 H 10.045926 10.630015 12.013171 12.838794 12.368846 39 H 8.148942 8.191553 9.476928 10.606746 10.581667 40 H 5.904838 6.139080 7.478005 8.484409 8.322690 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920628 4.975774 4.040430 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319637 3.649046 4.727763 5.433466 5.217272 47 H 4.007837 4.724256 5.633812 5.956962 5.404926 48 H 2.671946 3.194770 3.927325 4.236442 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466174 0.000000 33 H 3.108866 4.161424 0.000000 34 H 4.434559 5.024664 4.982106 0.000000 35 H 2.827980 7.126647 4.779797 3.483582 0.000000 36 H 7.861025 8.796500 8.574210 5.230107 5.211526 37 H 9.129055 8.394274 9.261545 5.632535 6.806435 38 H 11.022702 9.124454 10.880930 7.017710 8.931501 39 H 9.437541 7.383286 9.494052 5.012699 8.081806 40 H 7.130669 6.480367 7.591274 2.756611 5.632988 41 H 3.363420 5.278898 4.253277 3.182829 4.521331 42 H 3.383811 7.967533 4.847953 6.933365 6.052489 43 H 2.132504 7.986089 4.103011 6.554082 4.562786 44 H 2.800211 5.158835 2.677555 3.644837 2.561066 45 H 4.099033 4.602620 3.783846 2.559401 3.028851 46 H 4.242162 7.415417 6.259530 2.653513 3.060121 47 H 4.428737 8.596355 6.840299 3.881578 2.514094 48 H 3.069374 7.887893 5.750525 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814956 10.099476 7.351505 5.456596 42 H 11.091051 12.233262 13.909951 11.582875 9.502749 43 H 9.723365 11.145011 13.113408 11.541156 9.239232 44 H 6.056176 7.087181 9.032634 8.286755 6.107805 45 H 4.864741 5.513122 7.318805 6.656051 4.598814 46 H 5.798909 6.885431 8.468953 6.399609 4.061906 47 H 5.351680 6.963049 8.869690 7.555554 5.164545 48 H 6.691897 8.110852 9.929638 8.105685 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974889 4.514114 0.000000 45 H 4.571361 7.187005 6.069622 1.770110 0.000000 46 H 3.490855 6.387165 6.050621 4.763283 4.411684 47 H 4.893548 6.870051 5.983100 4.908912 4.829182 48 H 3.557997 5.131487 4.544764 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4489645813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2205. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2978 2777. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000038 0.000000744 0.000000265 2 9 0.000000377 0.000001107 0.000000674 3 9 -0.000000372 0.000000391 -0.000000084 4 8 -0.000000138 -0.000000101 -0.000000084 5 7 0.000000598 -0.000000182 0.000000362 6 7 0.000000745 -0.000000567 0.000000270 7 7 0.000001081 -0.000000482 0.000000468 8 7 -0.000000160 0.000000002 -0.000000102 9 7 -0.000000578 -0.000002069 -0.000001244 10 6 0.000000928 -0.000000787 0.000000213 11 6 0.000001056 -0.000000140 0.000000565 12 6 0.000000427 0.000000119 0.000000354 13 6 0.000000094 0.000000373 0.000000198 14 6 -0.000000171 0.000000591 0.000000199 15 6 -0.000000596 0.000000850 -0.000000079 16 6 -0.000000245 0.000000511 0.000000071 17 6 -0.000000026 0.000000293 0.000000023 18 6 -0.000000239 -0.000000094 -0.000000022 19 6 -0.000000089 -0.000001976 -0.000000659 20 6 -0.000000212 -0.000000503 -0.000000348 21 6 -0.000000081 -0.000000672 -0.000000400 22 6 -0.000000253 -0.000001011 -0.000000499 23 6 -0.000000511 -0.000001259 -0.000000871 24 6 -0.000000497 -0.000001192 -0.000000945 25 6 -0.000000470 -0.000000756 -0.000000538 26 6 -0.000000059 0.000000544 0.000000257 27 6 -0.000000104 0.000000362 -0.000000002 28 6 -0.000000236 0.000000609 0.000000114 29 6 -0.000000058 0.000000961 0.000000372 30 6 0.000000182 0.000001124 0.000000534 31 6 0.000000112 0.000000980 0.000000455 32 1 0.000000994 -0.000001139 0.000000171 33 1 0.000000931 0.000000201 0.000000658 34 1 -0.000000175 -0.000000122 -0.000000191 35 1 -0.000000033 0.000000979 0.000000353 36 1 -0.000000022 0.000000275 0.000000063 37 1 0.000000101 -0.000000468 -0.000000150 38 1 -0.000000008 -0.000001212 -0.000000496 39 1 -0.000000651 -0.000001422 -0.000000938 40 1 -0.000000553 -0.000000663 -0.000000589 41 1 -0.000000300 0.000000082 -0.000000155 42 1 -0.000000074 0.000001100 0.000000409 43 1 0.000000279 0.000001420 0.000000744 44 1 0.000000644 0.000000497 0.000000593 45 1 0.000000549 0.000000042 0.000000334 46 1 -0.000000785 0.000000566 -0.000000262 47 1 -0.000000783 0.000001058 -0.000000056 48 1 -0.000000658 0.000001034 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000626 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 0.000000066 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 102 133 DE= 4.09D-12 DEPred=-1.09D-11 R=-3.76D-01 Trust test=-3.76D-01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00279 0.00333 0.00390 0.00515 0.00774 Eigenvalues --- 0.00854 0.01046 0.01315 0.01591 0.01665 Eigenvalues --- 0.01854 0.01988 0.02125 0.02131 0.02146 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02276 0.02290 Eigenvalues --- 0.02300 0.02318 0.02348 0.02360 0.02476 Eigenvalues --- 0.02532 0.02916 0.03023 0.03457 0.04407 Eigenvalues --- 0.04899 0.05086 0.05233 0.05514 0.05564 Eigenvalues --- 0.05623 0.05984 0.06764 0.07216 0.07377 Eigenvalues --- 0.07690 0.08533 0.08679 0.09631 0.12848 Eigenvalues --- 0.15296 0.15779 0.15850 0.15976 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16021 Eigenvalues --- 0.16040 0.16104 0.16310 0.17512 0.17793 Eigenvalues --- 0.19211 0.19752 0.21562 0.22023 0.22290 Eigenvalues --- 0.22890 0.23169 0.23441 0.23514 0.23716 Eigenvalues --- 0.24175 0.24602 0.24978 0.25004 0.25072 Eigenvalues --- 0.25304 0.25774 0.25935 0.26886 0.27940 Eigenvalues --- 0.28446 0.29580 0.29778 0.30639 0.31627 Eigenvalues --- 0.33191 0.33838 0.34471 0.34586 0.34715 Eigenvalues --- 0.34759 0.35073 0.35171 0.35408 0.35509 Eigenvalues --- 0.35544 0.35577 0.35609 0.35648 0.35740 Eigenvalues --- 0.35994 0.36082 0.36170 0.36626 0.37913 Eigenvalues --- 0.40120 0.40779 0.41275 0.42795 0.42917 Eigenvalues --- 0.43616 0.45468 0.46117 0.46322 0.47065 Eigenvalues --- 0.47212 0.47460 0.47626 0.48160 0.48379 Eigenvalues --- 0.48735 0.50192 0.51271 0.51523 0.52463 Eigenvalues --- 0.52888 0.53988 0.55892 0.56972 0.60268 Eigenvalues --- 0.67086 0.69819 1.30993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.01573504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.78775856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.040423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.926464 6.673804 2 9 0 -1.988857 10.819383 2.821658 3 9 0 2.368168 9.375490 -0.054381 4 8 0 1.084423 8.418285 4.470444 5 7 0 1.125763 11.197772 5.089107 6 7 0 2.143721 10.918716 5.934779 7 7 0 2.701409 12.623970 4.566417 8 7 0 -0.492432 7.381495 6.490005 9 7 0 3.769456 4.254616 11.989859 10 6 0 3.060336 11.797219 5.582709 11 6 0 1.479429 12.213735 4.284222 12 6 0 -0.101789 10.427970 5.116082 13 6 0 -0.055048 9.191349 4.179925 14 6 0 -1.351264 8.339407 4.374019 15 6 0 -1.369213 7.118129 3.444045 16 6 0 -1.478477 7.879645 5.803463 17 6 0 -2.193893 7.228598 8.034235 18 6 0 -0.874592 7.012637 7.765505 19 6 0 2.985446 4.722377 11.278431 20 6 0 0.120969 6.429657 8.682225 21 6 0 -0.114454 6.371253 10.060161 22 6 0 0.818257 5.809935 10.914100 23 6 0 2.013886 5.301685 10.397119 24 6 0 2.264350 5.361613 9.023616 25 6 0 1.322381 5.922110 8.177874 26 6 0 0.070076 9.649267 2.730204 27 6 0 1.179249 9.294629 1.966540 28 6 0 1.283843 9.733950 0.658684 29 6 0 0.321200 10.524496 0.058037 30 6 0 -0.790605 10.885527 0.808417 31 6 0 -0.892531 10.445710 2.114770 32 1 0 4.019125 11.848665 6.079478 33 1 0 0.823848 12.619191 3.527236 34 1 0 0.912128 7.972873 5.323133 35 1 0 -2.207679 8.975039 4.140844 36 1 0 -2.744160 7.002794 8.934844 37 1 0 -1.027508 6.782052 10.475314 38 1 0 0.628946 5.770774 11.980355 39 1 0 3.191564 4.967346 8.624396 40 1 0 1.511078 5.963187 7.112410 41 1 0 1.954135 8.677059 2.399310 42 1 0 0.441639 10.846922 -0.968928 43 1 0 -1.578962 11.502545 0.394454 44 1 0 -0.929829 11.080974 4.841712 45 1 0 -0.239767 10.104722 6.147100 46 1 0 -0.487229 6.499171 3.616941 47 1 0 -2.260324 6.514480 3.627480 48 1 0 -1.377456 7.428127 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917992 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647680 4.234243 4.799821 0.000000 5 N 5.482204 3.871093 5.596404 2.847806 0.000000 6 N 5.977706 5.174900 6.188857 3.085213 1.352506 7 N 7.665812 5.319711 5.658219 4.506844 2.188586 8 N 2.551354 5.245487 7.415392 2.764061 4.375505 9 N 9.341984 12.661368 13.162472 9.004840 10.139867 10 C 7.255078 5.837287 6.174192 4.069221 2.084599 11 C 6.630273 4.014015 5.260129 3.820490 1.343540 12 C 4.117924 2.996433 5.825984 2.421318 1.449209 13 C 4.045208 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875233 2.438871 3.849319 15 C 3.697745 3.804024 5.594880 2.960445 5.057135 16 C 1.734534 4.218259 7.165791 2.938627 4.278123 17 C 1.718370 6.332987 9.531382 4.986313 5.953842 18 C 2.540022 6.338338 8.789152 4.083016 5.355360 19 C 8.187359 11.551371 12.266422 7.976359 9.148600 20 C 3.984786 7.620190 9.489790 4.756258 6.054340 21 C 4.699645 8.700297 10.839409 6.072279 7.038806 22 C 6.072254 9.922806 11.637138 6.956654 7.940648 23 C 6.758154 10.190906 11.222979 6.760368 7.982957 24 C 6.291545 9.292002 9.926329 5.609532 7.130041 25 C 4.977343 7.977256 8.988299 4.475774 6.116514 26 C 5.273663 2.369966 3.620787 2.360646 3.012767 27 C 6.427590 3.618425 2.346101 2.654525 3.657217 28 C 7.590322 4.070281 1.346371 4.037357 4.668662 29 C 7.836048 3.613990 2.350091 4.948532 5.139289 30 C 6.924163 2.343784 3.605895 4.797233 4.700453 31 C 5.610799 1.356928 4.059894 3.683476 3.672300 32 H 8.043525 6.911488 6.816633 4.792595 3.126666 33 H 6.810104 3.412984 5.072918 4.313368 2.133313 34 H 4.118310 4.772390 5.745001 0.977321 3.240430 35 H 2.847626 2.278100 6.220823 3.355078 4.117230 36 H 2.453610 7.246232 10.609984 6.049176 6.882139 37 H 4.423351 8.706474 11.363583 6.572365 7.290157 38 H 6.768854 10.780680 12.682812 7.975935 8.785695 39 H 7.115206 9.734211 9.768873 5.796925 7.455468 40 H 4.919319 7.364966 7.983815 3.631739 5.625220 41 H 6.569766 4.507229 2.584536 2.261186 3.778254 42 H 8.867648 4.502956 2.590950 5.991512 6.106628 43 H 7.360450 2.554612 4.506179 5.763677 5.426618 44 H 4.183657 2.295776 6.144687 3.359310 2.073718 45 H 3.538473 3.824738 6.766939 2.721897 2.044206 46 H 4.193579 4.642369 5.468557 2.623273 5.181300 47 H 3.433514 4.388078 6.569963 3.939847 5.961138 48 H 4.592885 3.471898 4.882126 3.367057 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446292 6.433068 0.000000 9 N 9.149712 11.238074 7.628201 0.000000 10 C 1.317537 1.358380 5.739684 9.921959 0.000000 11 C 2.200613 1.319532 5.666062 11.312323 2.087780 12 C 2.439961 3.603120 3.364710 10.017267 3.477301 13 C 3.301195 4.419312 2.967044 9.999661 4.296973 14 C 4.615595 5.900734 2.476406 10.045313 5.734074 15 C 5.743598 6.938586 3.180563 10.374804 6.788864 16 C 4.730065 6.442853 1.300684 8.885558 5.999745 17 C 6.069561 8.068443 2.302822 7.749391 7.381679 18 C 5.264905 7.383022 1.381667 6.857042 6.568141 19 C 8.225432 10.371450 6.488109 1.157412 9.082964 20 C 5.638407 7.871980 2.467404 5.383559 6.859854 21 C 6.541983 8.786738 3.729539 4.825831 7.718028 22 C 7.256041 9.501075 4.874456 3.505118 8.324555 23 C 7.174983 9.385395 5.086529 2.591370 8.152641 24 C 6.358998 8.532260 4.254286 3.505622 7.341011 25 C 5.538244 7.736877 2.876152 4.827002 6.653741 26 C 4.022537 4.375438 4.426659 11.337058 4.657482 27 C 4.394859 4.490084 5.188096 11.514244 4.783109 28 C 5.475421 5.062815 6.534027 12.829532 5.626636 29 C 6.165476 5.513501 7.204906 13.912952 6.296404 30 C 5.906856 5.416541 6.681885 13.776348 6.201193 31 C 4.902553 4.865368 5.356508 12.553133 5.429396 32 H 2.098305 2.151006 6.362255 9.626241 1.081065 33 H 3.229542 2.145963 6.159874 12.258005 3.146822 34 H 3.250988 5.040522 1.919403 8.150766 4.394065 35 H 5.092226 6.131473 3.316627 10.936890 6.147817 36 H 6.944510 8.962980 3.345285 7.701480 8.241086 37 H 6.912679 9.107573 4.065504 5.629622 8.111716 38 H 8.083615 10.306691 5.830596 3.487354 9.119186 39 H 6.614440 8.679363 4.894442 3.488307 7.477716 40 H 5.132672 7.229454 2.532397 5.639946 6.227047 41 H 4.190526 4.564305 4.939430 10.715971 4.592724 42 H 7.110795 6.237348 8.277522 14.915194 7.119311 43 H 6.700330 6.081484 7.437697 14.683033 6.966198 44 H 3.266165 3.955063 4.073614 10.944334 4.121105 45 H 2.527584 4.182785 2.756337 9.188877 3.751501 46 H 5.641511 6.970086 3.005498 9.657284 6.672240 47 H 6.642028 7.926303 3.474364 10.554364 7.748527 48 H 6.090406 6.952466 4.187064 11.338840 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544393 1.563219 0.000000 15 C 5.897953 3.918816 2.562575 1.535152 0.000000 16 C 5.462750 2.976864 2.526379 1.506942 2.481672 17 C 7.239300 4.809209 4.825220 3.916772 4.664991 18 C 6.686716 4.391032 4.274906 3.672835 4.350954 19 C 10.358932 8.947589 8.922168 8.919689 9.277946 20 C 7.392117 5.362229 5.284754 4.937130 5.489368 21 C 8.368782 6.395390 6.521782 6.142925 6.775340 22 C 9.241271 7.469253 7.585890 7.340144 7.892916 23 C 9.242813 7.657952 7.619939 7.538549 7.942926 24 C 8.368364 6.821686 6.596046 6.599899 6.886199 25 C 7.400657 5.630772 5.344981 5.240325 5.575327 26 C 3.313267 2.515617 1.525463 2.537334 2.997963 27 C 3.739377 3.584011 2.536381 3.621035 3.662626 28 C 4.396829 4.719114 3.806072 4.763639 4.651824 29 C 4.696346 5.076619 4.348426 5.118540 5.091747 30 C 4.358716 4.386320 3.844262 4.417078 4.634070 31 C 3.668600 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221926 6.638114 7.639219 33 H 1.080373 2.860539 3.598410 4.874905 5.922678 34 H 4.402962 2.664282 1.930554 2.481553 3.076699 35 H 4.909630 2.738041 2.163825 1.091717 2.153292 36 H 8.162162 5.770346 5.884756 4.952557 5.661506 37 H 8.609154 6.547598 6.810456 6.305234 7.047585 38 H 10.073010 8.327165 8.544874 8.268945 8.869982 39 H 8.618507 7.278245 6.938012 7.076283 7.229287 40 H 6.860685 5.149849 4.633923 4.619329 4.804880 41 H 4.035630 3.830583 2.733478 3.865119 3.816593 42 H 5.526370 6.123576 5.431235 6.168405 6.054537 43 H 4.998983 5.062659 4.689747 5.088637 5.344820 44 H 2.720012 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176728 2.737805 4.183526 46 H 6.080234 4.222730 2.784162 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161078 3.753894 2.487164 3.717338 1.398343 26 C 3.869689 6.254433 5.761811 10.288139 6.767202 27 C 4.877259 7.243168 6.561535 10.529916 7.377564 28 C 6.126794 8.530544 7.910202 11.865510 8.754875 29 C 6.576016 8.989347 8.553838 12.909687 9.549053 30 C 5.870176 8.219172 7.962877 12.722584 9.092997 31 C 4.531498 6.861735 6.611892 11.479021 7.764491 32 H 6.786232 7.985467 7.083666 8.881530 7.164884 33 H 5.739791 7.647109 7.230565 11.274448 8.085683 34 H 2.440164 4.189437 3.174839 7.094360 3.780337 35 H 2.120360 4.267170 4.332010 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066116 4.644115 2.673000 3.401445 39 H 6.184531 5.870664 4.631903 2.673274 3.401507 40 H 3.784652 4.022167 2.686875 4.590109 2.148096 41 H 4.899689 7.145387 6.290314 9.774554 6.919996 42 H 7.639166 10.054613 9.629358 13.927627 10.618843 43 H 6.510981 8.775591 8.659550 13.611224 9.864639 44 H 3.387401 5.160509 5.010288 9.858625 6.122782 45 H 2.569720 3.956258 3.547285 8.105689 4.479185 46 H 2.769324 4.791372 4.198128 8.597377 5.102140 47 H 2.685118 4.464736 4.392228 9.448110 5.588219 48 H 3.436939 5.698743 5.407186 10.257750 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422006 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031668 9.070634 9.025600 7.925014 6.718413 27 C 8.702097 9.608967 9.365623 8.151587 7.069302 28 C 10.082198 10.990370 10.724507 9.489510 8.430292 29 C 10.838898 11.846023 11.706390 10.526766 9.387016 30 C 10.316521 11.422561 11.444984 10.360302 9.132858 31 C 8.963026 10.091849 10.173768 9.140355 7.882259 32 H 7.933117 8.371702 8.094810 7.336826 6.841034 33 H 9.088247 10.046479 10.107293 9.217248 8.168712 34 H 5.104751 5.995501 5.839046 4.726601 3.538853 35 H 6.797029 8.065431 8.393814 7.543033 6.170843 36 H 2.929255 4.246314 5.260325 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263440 9.056063 8.681110 7.414165 6.432780 42 H 11.915605 12.911988 12.743965 11.543908 10.425616 43 H 11.040870 12.198992 12.304980 11.266966 10.007030 44 H 7.076617 8.228825 8.539801 7.771884 6.543417 45 H 5.409856 6.502992 6.797852 6.086217 4.904956 46 H 6.455261 7.444989 7.325323 6.172305 4.940626 47 H 6.782673 7.941592 8.097392 7.135829 5.821748 48 H 7.837333 8.942422 8.944938 7.838019 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625831 5.612866 6.429525 7.189286 7.200362 33 H 3.166051 3.689823 4.094484 4.083595 3.606109 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762726 4.037451 4.989199 5.046321 4.094280 36 H 7.308988 8.318828 9.600982 10.029782 9.215791 37 H 8.331407 9.142322 10.508200 11.150989 10.504452 38 H 10.045911 10.629999 12.013154 12.838779 12.368832 39 H 8.148961 8.191571 9.476944 10.606763 10.581685 40 H 5.904862 6.139103 7.478025 8.484428 8.322709 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319638 3.649049 4.727767 5.433471 5.217276 47 H 4.007837 4.724257 5.633814 5.956964 5.404927 48 H 2.671946 3.194770 3.927326 4.236445 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466186 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434558 5.024665 4.982099 0.000000 35 H 2.827979 7.126649 4.779802 3.483581 0.000000 36 H 7.861019 8.796455 8.574195 5.230101 5.211526 37 H 9.129036 8.394191 9.261506 5.632514 6.806431 38 H 11.022689 9.124386 10.880901 7.017694 8.931499 39 H 9.437559 7.383361 9.494095 5.012719 8.081811 40 H 7.130690 6.480440 7.591320 2.756644 5.632992 41 H 3.363420 5.278912 4.253254 3.182829 4.521331 42 H 3.383811 7.967555 4.847939 6.933365 6.052487 43 H 2.132504 7.986105 4.103013 6.554082 4.562785 44 H 2.800208 5.158834 2.677563 3.644841 2.561069 45 H 4.099031 4.602616 3.783849 2.559408 3.028848 46 H 4.242164 7.415417 6.259522 2.653505 3.060122 47 H 4.428738 8.596354 6.840297 3.881571 2.514094 48 H 3.069376 7.887898 5.750520 3.754525 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317039 0.000000 38 H 4.708593 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744375 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814936 10.099458 7.351524 5.456621 42 H 11.091048 12.233243 13.909935 11.582891 9.502768 43 H 9.723359 11.144994 13.113395 11.541173 9.239251 44 H 6.056161 7.087153 9.032620 8.286798 6.107850 45 H 4.864716 5.513086 7.318786 6.656100 4.598869 46 H 5.798919 6.885434 8.468949 6.399579 4.061873 47 H 5.351697 6.963064 8.869695 7.555519 5.164507 48 H 6.691906 8.110854 9.929634 8.105662 5.719889 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490858 6.387170 6.050625 4.763284 4.411683 47 H 4.893548 6.870053 5.983101 4.908914 4.829180 48 H 3.557996 5.131490 4.544768 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491871249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2772 383. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000169 0.000000724 0.000000294 2 9 0.000000299 0.000001157 0.000000658 3 9 -0.000000396 0.000000400 -0.000000073 4 8 -0.000000143 0.000000056 -0.000000195 5 7 0.000000777 -0.000000187 0.000000477 6 7 0.000000730 -0.000000660 0.000000159 7 7 0.000001074 -0.000000540 0.000000445 8 7 -0.000000267 0.000000122 -0.000000187 9 7 -0.000000439 -0.000002143 -0.000001100 10 6 0.000000903 -0.000000736 0.000000269 11 6 0.000000817 -0.000000135 0.000000489 12 6 0.000000639 0.000000338 0.000000382 13 6 -0.000000096 0.000000194 0.000000125 14 6 -0.000000137 0.000000776 0.000000072 15 6 -0.000000671 0.000000802 -0.000000061 16 6 0.000000102 0.000000360 0.000000220 17 6 -0.000000081 0.000000231 0.000000097 18 6 -0.000000117 -0.000000030 -0.000000192 19 6 -0.000000557 -0.000001689 -0.000001114 20 6 -0.000000232 -0.000000525 -0.000000380 21 6 -0.000000078 -0.000000686 -0.000000295 22 6 -0.000000161 -0.000001124 -0.000000556 23 6 -0.000000247 -0.000001406 -0.000000721 24 6 -0.000000485 -0.000001158 -0.000000694 25 6 -0.000000484 -0.000000737 -0.000000572 26 6 0.000000150 0.000000561 0.000000196 27 6 -0.000000272 0.000000386 0.000000121 28 6 -0.000000196 0.000000566 0.000000069 29 6 0.000000012 0.000000941 0.000000358 30 6 0.000000079 0.000001162 0.000000562 31 6 0.000000235 0.000000901 0.000000463 32 1 0.000001022 -0.000001185 0.000000176 33 1 0.000000953 0.000000218 0.000000678 34 1 -0.000000173 -0.000000189 -0.000000073 35 1 -0.000000003 0.000000924 0.000000394 36 1 -0.000000077 0.000000244 0.000000094 37 1 0.000000050 -0.000000525 -0.000000151 38 1 -0.000000065 -0.000001257 -0.000000525 39 1 -0.000000643 -0.000001332 -0.000000953 40 1 -0.000000513 -0.000000601 -0.000000587 41 1 -0.000000307 0.000000074 -0.000000153 42 1 -0.000000061 0.000001108 0.000000383 43 1 0.000000265 0.000001453 0.000000737 44 1 0.000000660 0.000000450 0.000000606 45 1 0.000000506 0.000000034 0.000000359 46 1 -0.000000774 0.000000573 -0.000000252 47 1 -0.000000770 0.000001064 -0.000000058 48 1 -0.000000659 0.000001025 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 RMS 0.000000625 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 0.000000053 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 134 DE= 1.50D-11 DEPred=-2.04D-11 R=-7.35D-01 Trust test=-7.35D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00279 0.00333 0.00390 0.00515 0.00774 Eigenvalues --- 0.00854 0.01046 0.01315 0.01591 0.01665 Eigenvalues --- 0.01854 0.01988 0.02125 0.02131 0.02146 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02276 0.02290 Eigenvalues --- 0.02300 0.02318 0.02348 0.02360 0.02476 Eigenvalues --- 0.02532 0.02916 0.03023 0.03457 0.04407 Eigenvalues --- 0.04899 0.05086 0.05233 0.05514 0.05564 Eigenvalues --- 0.05623 0.05984 0.06764 0.07216 0.07377 Eigenvalues --- 0.07690 0.08533 0.08679 0.09631 0.12848 Eigenvalues --- 0.15296 0.15779 0.15850 0.15976 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16021 Eigenvalues --- 0.16040 0.16104 0.16310 0.17512 0.17793 Eigenvalues --- 0.19211 0.19752 0.21562 0.22023 0.22290 Eigenvalues --- 0.22890 0.23169 0.23441 0.23514 0.23716 Eigenvalues --- 0.24175 0.24602 0.24978 0.25004 0.25072 Eigenvalues --- 0.25304 0.25774 0.25935 0.26886 0.27940 Eigenvalues --- 0.28446 0.29580 0.29778 0.30639 0.31627 Eigenvalues --- 0.33191 0.33838 0.34471 0.34586 0.34715 Eigenvalues --- 0.34759 0.35073 0.35171 0.35408 0.35509 Eigenvalues --- 0.35544 0.35577 0.35609 0.35648 0.35740 Eigenvalues --- 0.35994 0.36082 0.36170 0.36626 0.37913 Eigenvalues --- 0.40120 0.40779 0.41275 0.42795 0.42917 Eigenvalues --- 0.43616 0.45468 0.46117 0.46322 0.47065 Eigenvalues --- 0.47212 0.47460 0.47626 0.48160 0.48379 Eigenvalues --- 0.48735 0.50192 0.51271 0.51523 0.52463 Eigenvalues --- 0.52888 0.53988 0.55892 0.56972 0.60268 Eigenvalues --- 0.67086 0.69819 1.30993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.05740497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.78775860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 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0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.379771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978125 7.926443 6.673798 2 9 0 -1.988852 10.819393 2.821665 3 9 0 2.368159 9.375481 -0.054386 4 8 0 1.084420 8.418276 4.470439 5 7 0 1.125775 11.197764 5.089104 6 7 0 2.143740 10.918698 5.934764 7 7 0 2.701420 12.623963 4.566411 8 7 0 -0.492433 7.381500 6.490008 9 7 0 3.769460 4.254642 11.989870 10 6 0 3.060355 11.797202 5.582693 11 6 0 1.479435 12.213733 4.284224 12 6 0 -0.101779 10.427966 5.116085 13 6 0 -0.055048 9.191347 4.179926 14 6 0 -1.351267 8.339411 4.374021 15 6 0 -1.369227 7.118136 3.444043 16 6 0 -1.478479 7.879644 5.803463 17 6 0 -2.193900 7.228578 8.034228 18 6 0 -0.874595 7.012631 7.765504 19 6 0 2.985449 4.722398 11.278439 20 6 0 0.120966 6.429657 8.682226 21 6 0 -0.114471 6.371227 10.060158 22 6 0 0.818241 5.809915 10.914100 23 6 0 2.013888 5.301698 10.397125 24 6 0 2.264366 5.361653 9.023626 25 6 0 1.322394 5.922143 8.177881 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179244 9.294623 1.966537 28 6 0 1.283838 9.733946 0.658682 29 6 0 0.321197 10.524498 0.058038 30 6 0 -0.790603 10.885534 0.808422 31 6 0 -0.892529 10.445716 2.114774 32 1 0 4.019149 11.848641 6.079452 33 1 0 0.823848 12.619197 3.527249 34 1 0 0.912127 7.972868 5.323131 35 1 0 -2.207680 8.975048 4.140851 36 1 0 -2.744170 7.002764 8.934834 37 1 0 -1.027539 6.782000 10.475307 38 1 0 0.628918 5.770733 11.980352 39 1 0 3.191593 4.967412 8.624410 40 1 0 1.511104 5.963240 7.112420 41 1 0 1.954128 8.677049 2.399304 42 1 0 0.441636 10.846926 -0.968927 43 1 0 -1.578958 11.502558 0.394462 44 1 0 -0.929818 11.080973 4.841719 45 1 0 -0.239754 10.104717 6.147102 46 1 0 -0.487245 6.499173 3.616934 47 1 0 -2.260339 6.514490 3.627480 48 1 0 -1.377472 7.428137 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918003 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647684 4.234244 4.799820 0.000000 5 N 5.482225 3.871091 5.596403 2.847808 0.000000 6 N 5.977731 5.174897 6.188845 3.085209 1.352505 7 N 7.665833 5.319704 5.658221 4.506850 2.188586 8 N 2.551354 5.245486 7.415392 2.764061 4.375500 9 N 9.341984 12.661362 13.162475 9.004839 10.139851 10 C 7.255103 5.837282 6.174182 4.069222 2.084599 11 C 6.630291 4.014009 5.260137 3.820498 1.343540 12 C 4.117943 2.996434 5.825984 2.421318 1.449209 13 C 4.045215 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849320 15 C 3.697733 3.804023 5.594879 2.960445 5.057136 16 C 1.734535 4.218261 7.165790 2.938628 4.278127 17 C 1.718370 6.332994 9.531383 4.986317 5.953859 18 C 2.540022 6.338340 8.789153 4.083018 5.355365 19 C 8.187359 11.551366 12.266424 7.976359 9.148586 20 C 3.984786 7.620190 9.489792 4.756259 6.054338 21 C 4.699644 8.700303 10.839419 6.072290 7.038824 22 C 6.072253 9.922809 11.637147 6.956663 7.940659 23 C 6.758154 10.190902 11.222981 6.760368 7.982946 24 C 6.291547 9.291992 9.926323 5.609521 7.130009 25 C 4.977345 7.977247 8.988292 4.475762 6.116484 26 C 5.273668 2.369966 3.620786 2.360646 3.012765 27 C 6.427592 3.618425 2.346101 2.654524 3.657216 28 C 7.590324 4.070281 1.346371 4.037356 4.668660 29 C 7.836051 3.613990 2.350091 4.948531 5.139286 30 C 6.924168 2.343784 3.605895 4.797233 4.700450 31 C 5.610806 1.356928 4.059894 3.683476 3.672297 32 H 8.043552 6.911483 6.816617 4.792594 3.126666 33 H 6.810118 3.412978 5.072937 4.313379 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240427 35 H 2.847627 2.278101 6.220824 3.355078 4.117229 36 H 2.453610 7.246240 10.609984 6.049182 6.882161 37 H 4.423349 8.706487 11.363598 6.572383 7.290193 38 H 6.768852 10.780688 12.682826 7.975949 8.785717 39 H 7.115208 9.734195 9.768860 5.796906 7.455419 40 H 4.919323 7.364950 7.983799 3.631711 5.625169 41 H 6.569766 4.507229 2.584536 2.261184 3.778253 42 H 8.867651 4.502956 2.590950 5.991511 6.106625 43 H 7.360457 2.554612 4.506179 5.763676 5.426615 44 H 4.183675 2.295778 6.144689 3.359310 2.073718 45 H 3.538497 3.824740 6.766938 2.721897 2.044207 46 H 4.193567 4.642368 5.468553 2.623272 5.181300 47 H 3.433494 4.388079 6.569962 3.939847 5.961138 48 H 4.592873 3.471896 4.882127 3.367059 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433066 0.000000 9 N 9.149695 11.238060 7.628201 0.000000 10 C 1.317537 1.358380 5.739682 9.921944 0.000000 11 C 2.200613 1.319532 5.666059 11.312308 2.087780 12 C 2.439962 3.603119 3.364704 10.017252 3.477301 13 C 3.301192 4.419314 2.967041 9.999657 4.296972 14 C 4.615595 5.900734 2.476407 10.045315 5.734074 15 C 5.743596 6.938588 3.180570 10.374818 6.788864 16 C 4.730071 6.442858 1.300684 8.885558 5.999751 17 C 6.069585 8.068463 2.302822 7.749391 7.381703 18 C 5.264914 7.383030 1.381667 6.857042 6.568152 19 C 8.225417 10.371438 6.488109 1.157412 9.082951 20 C 5.638409 7.871982 2.467404 5.383559 6.859858 21 C 6.542010 8.786763 3.729541 4.825831 7.718058 22 C 7.256060 9.501093 4.874458 3.505118 8.324577 23 C 7.174972 9.385387 5.086530 2.591370 8.152633 24 C 6.358960 8.532228 4.254285 3.505622 7.340974 25 C 5.538208 7.736848 2.876150 4.827002 6.653708 26 C 4.022529 4.375437 4.426658 11.337055 4.657476 27 C 4.394849 4.490085 5.188095 11.514245 4.783101 28 C 5.475410 5.062814 6.534027 12.829533 5.626626 29 C 6.165465 5.513496 7.204906 13.912952 6.296393 30 C 5.906848 5.416534 6.681885 13.776345 6.201183 31 C 4.902547 4.865362 5.356507 12.553129 5.429389 32 H 2.098305 2.151006 6.362254 9.626225 1.081065 33 H 3.229542 2.145963 6.159871 12.257992 3.146822 34 H 3.250982 5.040524 1.919403 8.150765 4.394062 35 H 5.092225 6.131471 3.316626 10.936889 6.147816 36 H 6.944540 8.963004 3.345285 7.701480 8.241116 37 H 6.912729 9.107619 4.065508 5.629621 8.111770 38 H 8.083648 10.306723 5.830598 3.487353 9.119224 39 H 6.614378 8.679309 4.894440 3.488307 7.477653 40 H 5.132609 7.229401 2.532394 5.639946 6.226986 41 H 4.190515 4.564310 4.939430 10.715972 4.592718 42 H 7.110784 6.237343 8.277522 14.915194 7.119299 43 H 6.700323 6.081475 7.437697 14.683029 6.966188 44 H 3.266166 3.955060 4.073606 10.944317 4.121105 45 H 2.527588 4.182785 2.756328 9.188858 3.751504 46 H 5.641509 6.970089 3.005508 9.657303 6.672239 47 H 6.642027 7.926304 3.474372 10.554381 7.748528 48 H 6.090403 6.952468 4.187071 11.338855 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799094 2.544394 1.563218 0.000000 15 C 5.897956 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976867 2.526380 1.506942 2.481671 17 C 7.239315 4.809222 4.825225 3.916772 4.664984 18 C 6.686720 4.391034 4.274908 3.672835 4.350956 19 C 10.358920 8.947575 8.922165 8.919691 9.277959 20 C 7.392117 5.362224 5.284754 4.937131 5.489375 21 C 8.368800 6.395401 6.521790 6.142928 6.775342 22 C 9.241283 7.469258 7.585896 7.340146 7.892921 23 C 9.242804 7.657941 7.619936 7.538551 7.942938 24 C 8.368335 6.821660 6.596034 6.599899 6.886216 25 C 7.400630 5.630747 5.344969 5.240325 5.575343 26 C 3.313270 2.515617 1.525463 2.537334 2.997962 27 C 3.739383 3.584011 2.536381 3.621035 3.662625 28 C 4.396835 4.719115 3.806072 4.763638 4.651823 29 C 4.696347 5.076620 4.348426 5.118540 5.091745 30 C 4.358714 4.386320 3.844262 4.417078 4.634069 31 C 3.668598 3.103783 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221924 6.638114 7.639218 33 H 1.080373 2.860538 3.598416 4.874906 5.922682 34 H 4.402965 2.664279 1.930553 2.481555 3.076705 35 H 4.909628 2.738041 2.163825 1.091717 2.153292 36 H 8.162181 5.770362 5.884762 4.952557 5.661498 37 H 8.609190 6.547623 6.810472 6.305238 7.047582 38 H 10.073033 8.327178 8.544885 8.268948 8.869985 39 H 8.618461 7.278207 6.937993 7.076282 7.229308 40 H 6.860638 5.149808 4.633900 4.619328 4.804902 41 H 4.035640 3.830583 2.733478 3.865118 3.816592 42 H 5.526371 6.123577 5.431235 6.168405 6.054536 43 H 4.998979 5.062660 4.689748 5.088637 5.344818 44 H 2.720008 1.089653 2.184922 2.812921 4.225004 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080238 4.222730 2.784161 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717338 1.398343 26 C 3.869690 6.254437 5.761813 10.288137 6.767203 27 C 4.877259 7.243170 6.561537 10.529917 7.377564 28 C 6.126794 8.530546 7.910203 11.865511 8.754876 29 C 6.576017 8.989350 8.553839 12.909687 9.549054 30 C 5.870178 8.219176 7.962878 12.722582 9.092997 31 C 4.531500 6.861740 6.611894 11.479017 7.764491 32 H 6.786238 7.985494 7.083678 8.881517 7.164890 33 H 5.739793 7.647119 7.230567 11.274436 8.085681 34 H 2.440166 4.189442 3.174842 7.094358 3.780338 35 H 2.120360 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.673000 3.401445 39 H 6.184530 5.870666 4.631904 2.673274 3.401507 40 H 3.784650 4.022171 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774555 6.919997 42 H 7.639167 10.054615 9.629359 13.927627 10.618843 43 H 6.510983 8.775596 8.659551 13.611221 9.864639 44 H 3.387402 5.160520 5.010287 9.858609 6.122776 45 H 2.569723 3.956274 3.547287 8.105672 4.479178 46 H 2.769324 4.791366 4.198132 8.597395 5.102150 47 H 2.685116 4.464724 4.392229 9.448125 5.588225 48 H 3.436938 5.698737 5.407189 10.257763 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031676 9.070640 9.025598 7.925004 6.718403 27 C 8.702106 9.608975 9.365623 8.151579 7.069293 28 C 10.082207 10.990378 10.724508 9.489503 8.430284 29 C 10.838906 11.846030 11.706390 10.526758 9.387008 30 C 10.316528 11.422566 11.444983 10.360293 9.132850 31 C 8.963033 10.091854 10.173766 9.140345 7.882250 32 H 7.933152 8.371729 8.094803 7.336786 6.840999 33 H 9.088260 10.046488 10.107284 9.217222 8.168688 34 H 5.104761 5.995508 5.839045 4.726590 3.538841 35 H 6.797029 8.065431 8.393813 7.543031 6.170840 36 H 2.929251 4.246311 5.260326 5.271296 4.275238 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263449 9.056072 8.681112 7.414157 6.432771 42 H 11.915613 12.911995 12.743965 11.543901 10.425609 43 H 11.040877 12.198997 12.304977 11.266957 10.007022 44 H 7.076624 8.228826 8.539787 7.771858 6.543391 45 H 5.409866 6.502995 6.797837 6.086186 4.904926 46 H 6.455266 7.444998 7.325340 6.172328 4.940647 47 H 6.782670 7.941593 8.097405 7.135852 5.821770 48 H 7.837336 8.942428 8.944950 7.838035 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612855 6.429511 7.189272 7.200351 33 H 3.166060 3.689839 4.094501 4.083607 3.606114 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308992 8.318831 9.600984 10.029785 9.215796 37 H 8.331422 9.142338 10.508215 11.151004 10.504466 38 H 10.045922 10.630011 12.013167 12.838790 12.368842 39 H 8.148945 8.191555 9.476930 10.606749 10.581670 40 H 5.904843 6.139085 7.478009 8.484413 8.322694 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975773 4.040429 45 H 3.461014 4.488533 5.708026 6.129240 5.423525 46 H 3.319636 3.649046 4.727763 5.433467 5.217272 47 H 4.007837 4.724257 5.633813 5.956963 5.404927 48 H 2.671947 3.194771 3.927326 4.236444 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434559 5.024662 4.982103 0.000000 35 H 2.827980 7.126648 4.779800 3.483582 0.000000 36 H 7.861025 8.796489 8.574208 5.230106 5.211526 37 H 9.129051 8.394251 9.261534 5.632530 6.806433 38 H 11.022698 9.124431 10.880919 7.017706 8.931500 39 H 9.437544 7.383290 9.494055 5.012702 8.081807 40 H 7.130674 6.480375 7.591280 2.756617 5.632989 41 H 3.363420 5.278901 4.253272 3.182829 4.521331 42 H 3.383811 7.967539 4.847950 6.933365 6.052489 43 H 2.132504 7.986094 4.103013 6.554082 4.562787 44 H 2.800210 5.158834 2.677557 3.644837 2.561068 45 H 4.099032 4.602619 3.783846 2.559402 3.028849 46 H 4.242162 7.415416 6.259528 2.653512 3.060121 47 H 4.428738 8.596354 6.840299 3.881577 2.514094 48 H 3.069374 7.887894 5.750526 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814952 10.099471 7.351508 5.456601 42 H 11.091051 12.233258 13.909946 11.582878 9.502753 43 H 9.723364 11.145007 13.113404 11.541158 9.239236 44 H 6.056175 7.087174 9.032629 8.286762 6.107813 45 H 4.864736 5.513113 7.318798 6.656058 4.598823 46 H 5.798911 6.885433 8.468955 6.399606 4.061902 47 H 5.351682 6.963052 8.869692 7.555549 5.164539 48 H 6.691898 8.110853 9.929639 8.105683 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974887 4.514113 0.000000 45 H 4.571362 7.187005 6.069621 1.770110 0.000000 46 H 3.490855 6.387166 6.050622 4.763283 4.411683 47 H 4.893548 6.870053 5.983101 4.908913 4.829181 48 H 3.557997 5.131489 4.544766 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491113435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000210 0.000000717 0.000000247 2 9 0.000000386 0.000001102 0.000000663 3 9 -0.000000350 0.000000390 -0.000000097 4 8 -0.000000147 -0.000000113 -0.000000038 5 7 0.000000601 -0.000000200 0.000000311 6 7 0.000000770 -0.000000501 0.000000361 7 7 0.000001106 -0.000000548 0.000000466 8 7 -0.000000102 0.000000008 -0.000000213 9 7 -0.000000396 -0.000002180 -0.000001082 10 6 0.000000950 -0.000000805 0.000000221 11 6 0.000001006 -0.000000069 0.000000524 12 6 0.000000398 0.000000062 0.000000369 13 6 0.000000128 0.000000435 0.000000180 14 6 -0.000000185 0.000000576 0.000000279 15 6 -0.000000607 0.000000853 -0.000000055 16 6 -0.000000492 0.000000604 -0.000000128 17 6 -0.000000062 0.000000318 -0.000000015 18 6 -0.000000358 -0.000000151 0.000000242 19 6 -0.000000627 -0.000001655 -0.000001147 20 6 -0.000000206 -0.000000482 -0.000000382 21 6 -0.000000057 -0.000000692 -0.000000275 22 6 0.000000027 -0.000001137 -0.000000577 23 6 -0.000000378 -0.000001347 -0.000000700 24 6 -0.000000526 -0.000001224 -0.000000655 25 6 -0.000000343 -0.000000819 -0.000000547 26 6 -0.000000052 0.000000542 0.000000254 27 6 -0.000000114 0.000000372 0.000000003 28 6 -0.000000245 0.000000603 0.000000148 29 6 -0.000000057 0.000000962 0.000000342 30 6 0.000000180 0.000001125 0.000000527 31 6 0.000000109 0.000000963 0.000000499 32 1 0.000000989 -0.000001135 0.000000167 33 1 0.000000933 0.000000186 0.000000640 34 1 -0.000000143 -0.000000097 -0.000000235 35 1 -0.000000024 0.000000965 0.000000361 36 1 0.000000005 0.000000276 0.000000061 37 1 0.000000076 -0.000000447 -0.000000154 38 1 -0.000000030 -0.000001187 -0.000000558 39 1 -0.000000697 -0.000001402 -0.000000962 40 1 -0.000000564 -0.000000659 -0.000000625 41 1 -0.000000299 0.000000090 -0.000000158 42 1 -0.000000075 0.000001102 0.000000410 43 1 0.000000271 0.000001423 0.000000742 44 1 0.000000662 0.000000481 0.000000589 45 1 0.000000550 0.000000059 0.000000334 46 1 -0.000000788 0.000000552 -0.000000274 47 1 -0.000000777 0.000001058 -0.000000065 48 1 -0.000000656 0.000001025 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002180 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000078 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 102 135 DE= -2.73D-11 DEPred=-1.38D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00277 0.00334 0.00406 0.00517 0.00806 Eigenvalues --- 0.00856 0.01065 0.01319 0.01608 0.01665 Eigenvalues --- 0.01855 0.01988 0.02126 0.02131 0.02152 Eigenvalues --- 0.02179 0.02191 0.02219 0.02232 0.02238 Eigenvalues --- 0.02241 0.02248 0.02265 0.02275 0.02290 Eigenvalues --- 0.02300 0.02319 0.02352 0.02376 0.02476 Eigenvalues --- 0.02533 0.02906 0.03023 0.03455 0.04404 Eigenvalues --- 0.04894 0.05107 0.05231 0.05514 0.05565 Eigenvalues --- 0.05624 0.05988 0.06764 0.07222 0.07377 Eigenvalues --- 0.07704 0.08529 0.08646 0.09632 0.12856 Eigenvalues --- 0.15297 0.15760 0.15847 0.15975 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16021 Eigenvalues --- 0.16039 0.16098 0.16306 0.17503 0.17801 Eigenvalues --- 0.19216 0.19751 0.21564 0.22022 0.22262 Eigenvalues --- 0.22866 0.23136 0.23451 0.23513 0.23716 Eigenvalues --- 0.24173 0.24609 0.24977 0.25006 0.25089 Eigenvalues --- 0.25294 0.25775 0.25948 0.26828 0.27948 Eigenvalues --- 0.28471 0.29582 0.29780 0.30636 0.31631 Eigenvalues --- 0.33191 0.33822 0.34471 0.34585 0.34715 Eigenvalues --- 0.34760 0.35071 0.35166 0.35391 0.35510 Eigenvalues --- 0.35543 0.35579 0.35609 0.35651 0.35739 Eigenvalues --- 0.35990 0.36082 0.36158 0.36629 0.37914 Eigenvalues --- 0.40057 0.40753 0.41185 0.42813 0.42948 Eigenvalues --- 0.43619 0.45470 0.46117 0.46350 0.47073 Eigenvalues --- 0.47210 0.47460 0.47661 0.48144 0.48381 Eigenvalues --- 0.48736 0.50181 0.51239 0.51502 0.52465 Eigenvalues --- 0.52888 0.53987 0.55892 0.56760 0.60252 Eigenvalues --- 0.67039 0.69721 1.30920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.28757000D-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= 2.76913052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 -0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27170 -0.00000 0.00000 0.00001 0.00001 1.27171 D6 -0.83568 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93454 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11833 0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 0.00000 0.00000 0.03449 D14 -1.55881 -0.00000 0.00000 -0.00001 -0.00001 -1.55882 D15 2.58204 -0.00000 0.00000 -0.00002 -0.00002 2.58202 D16 0.54245 -0.00000 0.00000 -0.00001 -0.00001 0.54244 D17 1.55323 -0.00000 0.00000 -0.00002 -0.00002 1.55321 D18 -0.58911 -0.00000 0.00000 -0.00002 -0.00002 -0.58913 D19 -2.62870 -0.00000 0.00000 -0.00002 -0.00002 -2.62872 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01304 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00707 D84 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11767 -0.00000 0.00000 0.00000 0.00000 -3.11767 D88 0.01491 0.00000 0.00000 0.00000 0.00000 0.01491 D89 3.13848 0.00000 0.00000 0.00000 0.00000 3.13849 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D92 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D93 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D94 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D95 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D96 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12677 D102 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.775476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926469 6.673807 2 9 0 -1.988861 10.819378 2.821653 3 9 0 2.368173 9.375494 -0.054376 4 8 0 1.084423 8.418290 4.470447 5 7 0 1.125759 11.197774 5.089108 6 7 0 2.143711 10.918723 5.934789 7 7 0 2.701411 12.623966 4.566418 8 7 0 -0.492433 7.381495 6.490005 9 7 0 3.769458 4.254609 11.989852 10 6 0 3.060330 11.797222 5.582719 11 6 0 1.479431 12.213730 4.284218 12 6 0 -0.101794 10.427973 5.116081 13 6 0 -0.055050 9.191351 4.179926 14 6 0 -1.351264 8.339407 4.374019 15 6 0 -1.369211 7.118128 3.444047 16 6 0 -1.478477 7.879646 5.803463 17 6 0 -2.193891 7.228604 8.034237 18 6 0 -0.874591 7.012639 7.765506 19 6 0 2.985447 4.722372 11.278425 20 6 0 0.120969 6.429657 8.682224 21 6 0 -0.114448 6.371260 10.060161 22 6 0 0.818262 5.809940 10.914099 23 6 0 2.013887 5.301682 10.397116 24 6 0 2.264347 5.361604 9.023611 25 6 0 1.322377 5.922102 8.177871 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179250 9.294631 1.966542 28 6 0 1.283846 9.733951 0.658686 29 6 0 0.321202 10.524494 0.058036 30 6 0 -0.790605 10.885524 0.808415 31 6 0 -0.892532 10.445707 2.114767 32 1 0 4.019116 11.848670 6.079493 33 1 0 0.823857 12.619181 3.527225 34 1 0 0.912127 7.972876 5.323135 35 1 0 -2.207680 8.975037 4.140843 36 1 0 -2.744158 7.002801 8.934848 37 1 0 -1.027499 6.782065 10.475316 38 1 0 0.628955 5.770784 11.980355 39 1 0 3.191557 4.967330 8.624389 40 1 0 1.511070 5.963175 7.112406 41 1 0 1.954137 8.677064 2.399314 42 1 0 0.441643 10.846921 -0.968928 43 1 0 -1.578963 11.502539 0.394450 44 1 0 -0.929833 11.080977 4.841707 45 1 0 -0.239775 10.104727 6.147098 46 1 0 -0.487225 6.499172 3.616944 47 1 0 -2.260320 6.514476 3.627482 48 1 0 -1.377454 7.428124 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917991 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799820 0.000000 5 N 5.482199 3.871097 5.596403 2.847803 0.000000 6 N 5.977696 5.174904 6.188864 3.085215 1.352506 7 N 7.665808 5.319718 5.658211 4.506836 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375505 9 N 9.341983 12.661370 13.162465 9.004838 10.139869 10 C 7.255070 5.837293 6.174195 4.069218 2.084599 11 C 6.630270 4.014021 5.260118 3.820481 1.343540 12 C 4.117920 2.996435 5.825983 2.421318 1.449209 13 C 4.045206 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438871 3.849319 15 C 3.697748 3.804023 5.594882 2.960445 5.057135 16 C 1.734534 4.218259 7.165791 2.938627 4.278122 17 C 1.718370 6.332988 9.531382 4.986311 5.953837 18 C 2.540022 6.338339 8.789150 4.083015 5.355358 19 C 8.187359 11.551373 12.266416 7.976357 9.148602 20 C 3.984786 7.620192 9.489788 4.756256 6.054339 21 C 4.699646 8.700298 10.839405 6.072276 7.038801 22 C 6.072254 9.922807 11.637133 6.956651 7.940645 23 C 6.758154 10.190908 11.222974 6.760367 7.982958 24 C 6.291545 9.292005 9.926326 5.609533 7.130048 25 C 4.977343 7.977260 8.988297 4.475776 6.116521 26 C 5.273662 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139290 30 C 6.924163 2.343784 3.605895 4.797233 4.700456 31 C 5.610799 1.356928 4.059894 3.683476 3.672303 32 H 8.043515 6.911494 6.816639 4.792594 3.126666 33 H 6.810105 3.412991 5.072897 4.313357 2.133313 34 H 4.118309 4.772391 5.745001 0.977321 3.240428 35 H 2.847626 2.278100 6.220825 3.355078 4.117230 36 H 2.453611 7.246232 10.609983 6.049175 6.882134 37 H 4.423352 8.706473 11.363577 6.572359 7.290147 38 H 6.768855 10.780681 12.682806 7.975930 8.785688 39 H 7.115205 9.734215 9.768871 5.796928 7.455479 40 H 4.919318 7.364970 7.983816 3.631744 5.625231 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106629 43 H 7.360451 2.554612 4.506179 5.763676 5.426621 44 H 4.183656 2.295777 6.144685 3.359310 2.073719 45 H 3.538467 3.824737 6.766939 2.721898 2.044206 46 H 4.193582 4.642368 5.468558 2.623273 5.181298 47 H 3.433519 4.388078 6.569966 3.939848 5.961137 48 H 4.592887 3.471896 4.882129 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446291 6.433066 0.000000 9 N 9.149714 11.238071 7.628200 0.000000 10 C 1.317537 1.358380 5.739681 9.921957 0.000000 11 C 2.200613 1.319532 5.666061 11.312322 2.087780 12 C 2.439961 3.603120 3.364714 10.017272 3.477301 13 C 3.301198 4.419309 2.967044 9.999661 4.296973 14 C 4.615596 5.900732 2.476405 10.045311 5.734073 15 C 5.743600 6.938583 3.180560 10.374798 6.788863 16 C 4.730062 6.442850 1.300684 8.885557 5.999742 17 C 6.069552 8.068438 2.302822 7.749391 7.381670 18 C 5.264899 7.383018 1.381667 6.857041 6.568135 19 C 8.225432 10.371447 6.488108 1.157412 9.082961 20 C 5.638404 7.871976 2.467404 5.383559 6.859849 21 C 6.541972 8.786730 3.729539 4.825831 7.718016 22 C 7.256033 9.501066 4.874455 3.505118 8.324544 23 C 7.174982 9.385392 5.086529 2.591370 8.152638 24 C 6.359005 8.532262 4.254286 3.505621 7.341015 25 C 5.538251 7.736879 2.876152 4.827001 6.653745 26 C 4.022542 4.375436 4.426659 11.337056 4.657485 27 C 4.394866 4.490078 5.188095 11.514241 4.783111 28 C 5.475428 5.062810 6.534026 12.829528 5.626640 29 C 6.165483 5.513500 7.204906 13.912949 6.296409 30 C 5.906862 5.416544 6.681885 13.776347 6.201199 31 C 4.902559 4.865371 5.356508 12.553133 5.429401 32 H 2.098305 2.151006 6.362252 9.626237 1.081065 33 H 3.229542 2.145963 6.159874 12.258005 3.146822 34 H 3.250990 5.040515 1.919402 8.150765 4.394061 35 H 5.092226 6.131474 3.316627 10.936890 6.147818 36 H 6.944498 8.962974 3.345285 7.701480 8.241075 37 H 6.912662 9.107561 4.065503 5.629622 8.111699 38 H 8.083603 10.306680 5.830595 3.487353 9.119171 39 H 6.614454 8.679369 4.894442 3.488306 7.477727 40 H 5.132687 7.229461 2.532397 5.639946 6.227058 41 H 4.190532 4.564295 4.939429 10.715965 4.592724 42 H 7.110802 6.237347 8.277521 14.915191 7.119317 43 H 6.700336 6.081490 7.437698 14.683033 6.966205 44 H 3.266164 3.955065 4.073619 10.944341 4.121105 45 H 2.527581 4.182785 2.756341 9.188884 3.751500 46 H 5.641513 6.970080 3.005495 9.657277 6.672237 47 H 6.642028 7.926300 3.474361 10.554357 7.748526 48 H 6.090410 6.952465 4.187062 11.338834 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897950 3.918816 2.562575 1.535152 0.000000 16 C 5.462748 2.976865 2.526379 1.506942 2.481672 17 C 7.239298 4.809207 4.825219 3.916772 4.664992 18 C 6.686714 4.391034 4.274906 3.672835 4.350953 19 C 10.358932 8.947593 8.922168 8.919688 9.277940 20 C 7.392116 5.362232 5.284754 4.937129 5.489365 21 C 8.368778 6.395390 6.521780 6.142925 6.775338 22 C 9.241267 7.469254 7.585889 7.340143 7.892913 23 C 9.242813 7.657957 7.619940 7.538548 7.942921 24 C 8.368368 6.821694 6.596048 6.599898 6.886193 25 C 7.400661 5.630780 5.344984 5.240325 5.575321 26 C 3.313263 2.515617 1.525463 2.537335 2.997963 27 C 3.739367 3.584011 2.536381 3.621036 3.662627 28 C 4.396821 4.719113 3.806072 4.763639 4.651825 29 C 4.696341 5.076619 4.348426 5.118541 5.091748 30 C 4.358716 4.386320 3.844262 4.417079 4.634071 31 C 3.668601 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221927 6.638113 7.639219 33 H 1.080373 2.860540 3.598404 4.874903 5.922673 34 H 4.402956 2.664284 1.930554 2.481553 3.076698 35 H 4.909632 2.738041 2.163825 1.091717 2.153292 36 H 8.162160 5.770344 5.884755 4.952557 5.661508 37 H 8.609146 6.547593 6.810452 6.305233 7.047585 38 H 10.073003 8.327164 8.544872 8.268944 8.869980 39 H 8.618514 7.278256 6.938016 7.076282 7.229279 40 H 6.860692 5.149861 4.633928 4.619329 4.804872 41 H 4.035618 3.830582 2.733478 3.865120 3.816594 42 H 5.526365 6.123576 5.431235 6.168406 6.054538 43 H 4.998986 5.062659 4.689747 5.088637 5.344820 44 H 2.720015 1.089653 2.184922 2.812924 4.225006 45 H 3.297558 1.089277 2.176728 2.737805 4.183526 46 H 6.080228 4.222730 2.784162 2.169376 1.091283 47 H 6.848250 4.710692 3.511989 2.171191 1.091842 48 H 5.884076 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717550 3.027125 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161078 3.753894 2.487164 3.717337 1.398343 26 C 3.869689 6.254432 5.761811 10.288137 6.767202 27 C 4.877259 7.243167 6.561534 10.529913 7.377562 28 C 6.126794 8.530544 7.910201 11.865506 8.754873 29 C 6.576017 8.989348 8.553838 12.909685 9.549052 30 C 5.870177 8.219172 7.962877 12.722583 9.092997 31 C 4.531498 6.861736 6.611893 11.479021 7.764492 32 H 6.786227 7.985455 7.083658 8.881525 7.164877 33 H 5.739791 7.647110 7.230565 11.274448 8.085684 34 H 2.440163 4.189435 3.174838 7.094358 3.780336 35 H 2.120360 4.267170 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742031 2.723897 4.581599 2.158321 38 H 6.858758 5.066117 4.644115 2.672999 3.401445 39 H 6.184531 5.870663 4.631903 2.673274 3.401507 40 H 3.784652 4.022166 2.686875 4.590108 2.148096 41 H 4.899689 7.145386 6.290313 9.774549 6.919993 42 H 7.639167 10.054613 9.629358 13.927624 10.618842 43 H 6.510981 8.775592 8.659551 13.611224 9.864639 44 H 3.387404 5.160511 5.010292 9.858631 6.122788 45 H 2.569719 3.956255 3.547287 8.105697 4.479190 46 H 2.769324 4.791374 4.198127 8.597370 5.102137 47 H 2.685118 4.464738 4.392227 9.448102 5.588215 48 H 3.436939 5.698744 5.407185 10.257744 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031665 9.070632 9.025599 7.925015 6.718414 27 C 8.702093 9.608963 9.365620 8.151586 7.069302 28 C 10.082195 10.990365 10.724504 9.489509 8.430291 29 C 10.838895 11.846020 11.706388 10.526765 9.387016 30 C 10.316520 11.422559 11.444984 10.360303 9.132859 31 C 8.963025 10.091848 10.173769 9.140356 7.882261 32 H 7.933101 8.371687 8.094805 7.336830 6.841037 33 H 9.088245 10.046478 10.107293 9.217250 8.168714 34 H 5.104748 5.995497 5.839044 4.726602 3.538855 35 H 6.797029 8.065431 8.393814 7.543033 6.170843 36 H 2.929257 4.246315 5.260326 5.271292 4.275234 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263435 9.056058 8.681106 7.414163 6.432779 42 H 11.915603 12.911985 12.743963 11.543907 10.425615 43 H 11.040870 12.198992 12.304980 11.266967 10.007032 44 H 7.076620 8.228828 8.539807 7.771894 6.543426 45 H 5.409856 6.502995 6.797859 6.086228 4.904967 46 H 6.455259 7.444986 7.325317 6.172298 4.940619 47 H 6.782672 7.941589 8.097386 7.135820 5.821740 48 H 7.837331 8.942419 8.944933 7.838013 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625836 5.612871 6.429532 7.189294 7.200370 33 H 3.166041 3.689806 4.094466 4.083582 3.606104 34 H 3.200410 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989201 5.046323 4.094281 36 H 7.308987 8.318828 9.600982 10.029782 9.215792 37 H 8.331403 9.142317 10.508196 11.150986 10.504450 38 H 10.045908 10.629994 12.013149 12.838775 12.368830 39 H 8.148963 8.191571 9.476944 10.606763 10.581686 40 H 5.904865 6.139105 7.478027 8.484430 8.322712 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988212 4.920622 4.975768 4.040425 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319638 3.649049 4.727767 5.433470 5.217275 47 H 4.007837 4.724259 5.633816 5.956966 5.404929 48 H 2.671947 3.194773 3.927328 4.236447 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466192 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434559 5.024663 4.982091 0.000000 35 H 2.827979 7.126649 4.779805 3.483581 0.000000 36 H 7.861019 8.796441 8.574196 5.230099 5.211526 37 H 9.129034 8.394169 9.261502 5.632509 6.806431 38 H 11.022688 9.124366 10.880898 7.017690 8.931499 39 H 9.437562 7.383372 9.494099 5.012723 8.081811 40 H 7.130694 6.480451 7.591324 2.756651 5.632993 41 H 3.363420 5.278914 4.253235 3.182828 4.521331 42 H 3.383811 7.967563 4.847926 6.933365 6.052489 43 H 2.132504 7.986114 4.103012 6.554082 4.562786 44 H 2.800207 5.158834 2.677567 3.644843 2.561071 45 H 4.099031 4.602614 3.783851 2.559410 3.028847 46 H 4.242163 7.415416 6.259513 2.653503 3.060122 47 H 4.428738 8.596353 6.840294 3.881570 2.514094 48 H 3.069376 7.887900 5.750514 3.754525 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317042 0.000000 38 H 4.708595 2.455945 0.000000 39 H 6.282693 4.951729 4.298252 0.000000 40 H 4.744374 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814930 10.099451 7.351523 5.456623 42 H 11.091049 12.233240 13.909931 11.582890 9.502769 43 H 9.723360 11.144993 13.113394 11.541175 9.239253 44 H 6.056161 7.087153 9.032622 8.286809 6.107862 45 H 4.864713 5.513081 7.318786 6.656114 4.598884 46 H 5.798921 6.885434 8.468946 6.399569 4.061863 47 H 5.351700 6.963066 8.869694 7.555508 5.164495 48 H 6.691908 8.110854 9.929633 8.105655 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974882 4.514109 0.000000 45 H 4.571363 7.187003 6.069619 1.770110 0.000000 46 H 3.490858 6.387170 6.050624 4.763285 4.411683 47 H 4.893550 6.870055 5.983102 4.908917 4.829179 48 H 3.557998 5.131492 4.544768 4.417728 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493433749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3160 1680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2439 618. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000211 0.000000734 0.000000310 2 9 0.000000333 0.000001144 0.000000680 3 9 -0.000000387 0.000000391 -0.000000076 4 8 -0.000000122 0.000000014 -0.000000171 5 7 0.000000792 -0.000000117 0.000000487 6 7 0.000000720 -0.000000720 0.000000082 7 7 0.000001066 -0.000000502 0.000000474 8 7 -0.000000270 0.000000138 -0.000000130 9 7 -0.000000476 -0.000002117 -0.000001135 10 6 0.000000908 -0.000000727 0.000000274 11 6 0.000000839 -0.000000190 0.000000502 12 6 0.000000611 0.000000299 0.000000390 13 6 -0.000000074 0.000000216 0.000000123 14 6 -0.000000138 0.000000774 0.000000082 15 6 -0.000000642 0.000000824 -0.000000054 16 6 0.000000174 0.000000289 0.000000292 17 6 -0.000000099 0.000000226 0.000000086 18 6 -0.000000089 -0.000000003 -0.000000318 19 6 -0.000000446 -0.000001765 -0.000001002 20 6 -0.000000230 -0.000000524 -0.000000354 21 6 -0.000000113 -0.000000682 -0.000000316 22 6 -0.000000203 -0.000001104 -0.000000547 23 6 -0.000000255 -0.000001396 -0.000000747 24 6 -0.000000480 -0.000001150 -0.000000739 25 6 -0.000000482 -0.000000720 -0.000000594 26 6 0.000000071 0.000000583 0.000000214 27 6 -0.000000214 0.000000377 0.000000073 28 6 -0.000000214 0.000000577 0.000000076 29 6 -0.000000009 0.000000944 0.000000366 30 6 0.000000112 0.000001147 0.000000566 31 6 0.000000202 0.000000928 0.000000441 32 1 0.000001027 -0.000001177 0.000000174 33 1 0.000000944 0.000000220 0.000000683 34 1 -0.000000195 -0.000000191 -0.000000082 35 1 -0.000000016 0.000000945 0.000000370 36 1 -0.000000080 0.000000250 0.000000099 37 1 0.000000058 -0.000000533 -0.000000159 38 1 -0.000000068 -0.000001261 -0.000000506 39 1 -0.000000641 -0.000001330 -0.000000954 40 1 -0.000000525 -0.000000597 -0.000000573 41 1 -0.000000307 0.000000068 -0.000000160 42 1 -0.000000065 0.000001105 0.000000389 43 1 0.000000277 0.000001446 0.000000741 44 1 0.000000642 0.000000467 0.000000582 45 1 0.000000499 0.000000031 0.000000364 46 1 -0.000000781 0.000000570 -0.000000251 47 1 -0.000000781 0.000001064 -0.000000055 48 1 -0.000000661 0.000001032 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 RMS 0.000000625 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 0.000000060 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 136 DE= 4.23D-11 DEPred=-2.78D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00277 0.00334 0.00406 0.00517 0.00806 Eigenvalues --- 0.00856 0.01065 0.01319 0.01608 0.01665 Eigenvalues --- 0.01855 0.01988 0.02126 0.02131 0.02152 Eigenvalues --- 0.02179 0.02191 0.02219 0.02232 0.02238 Eigenvalues --- 0.02241 0.02248 0.02265 0.02275 0.02290 Eigenvalues --- 0.02300 0.02319 0.02352 0.02376 0.02476 Eigenvalues --- 0.02533 0.02906 0.03023 0.03455 0.04404 Eigenvalues --- 0.04894 0.05107 0.05231 0.05514 0.05565 Eigenvalues --- 0.05624 0.05988 0.06764 0.07222 0.07377 Eigenvalues --- 0.07704 0.08529 0.08646 0.09632 0.12856 Eigenvalues --- 0.15297 0.15760 0.15847 0.15975 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16021 Eigenvalues --- 0.16039 0.16098 0.16306 0.17503 0.17801 Eigenvalues --- 0.19216 0.19751 0.21564 0.22022 0.22262 Eigenvalues --- 0.22866 0.23136 0.23451 0.23513 0.23716 Eigenvalues --- 0.24173 0.24609 0.24977 0.25006 0.25089 Eigenvalues --- 0.25294 0.25775 0.25948 0.26828 0.27948 Eigenvalues --- 0.28471 0.29582 0.29780 0.30636 0.31631 Eigenvalues --- 0.33191 0.33822 0.34471 0.34585 0.34715 Eigenvalues --- 0.34760 0.35071 0.35166 0.35391 0.35510 Eigenvalues --- 0.35543 0.35579 0.35609 0.35651 0.35739 Eigenvalues --- 0.35990 0.36082 0.36158 0.36629 0.37914 Eigenvalues --- 0.40057 0.40753 0.41185 0.42813 0.42948 Eigenvalues --- 0.43619 0.45470 0.46117 0.46350 0.47073 Eigenvalues --- 0.47210 0.47460 0.47661 0.48144 0.48381 Eigenvalues --- 0.48736 0.50181 0.51239 0.51502 0.52465 Eigenvalues --- 0.52888 0.53987 0.55892 0.56760 0.60252 Eigenvalues --- 0.67039 0.69721 1.30920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.20767444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76913055D-03 Quartic linear search produced a step of -0.83739. Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05915 0.00000 -0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 0.00000 2.06223 R27 2.06328 0.00000 -0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89643 -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 0.000024 0.000004 NO Predicted change in Energy=-1.250654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926441 6.673798 2 9 0 -1.988849 10.819389 2.821664 3 9 0 2.368168 9.375484 -0.054380 4 8 0 1.084420 8.418270 4.470441 5 7 0 1.125773 11.197764 5.089103 6 7 0 2.143743 10.918698 5.934756 7 7 0 2.701408 12.623976 4.566414 8 7 0 -0.492434 7.381498 6.490007 9 7 0 3.769462 4.254640 11.989866 10 6 0 3.060351 11.797209 5.582688 11 6 0 1.479424 12.213741 4.284229 12 6 0 -0.101780 10.427962 5.116085 13 6 0 -0.055047 9.191343 4.179926 14 6 0 -1.351268 8.339410 4.374021 15 6 0 -1.369233 7.118137 3.444040 16 6 0 -1.478481 7.879641 5.803462 17 6 0 -2.193900 7.228579 8.034229 18 6 0 -0.874596 7.012631 7.765505 19 6 0 2.985450 4.722396 11.278437 20 6 0 0.120967 6.429657 8.682226 21 6 0 -0.114464 6.371237 10.060159 22 6 0 0.818248 5.809926 10.914101 23 6 0 2.013889 5.301697 10.397124 24 6 0 2.264361 5.361641 9.023623 25 6 0 1.322390 5.922132 8.177879 26 6 0 0.070078 9.649264 2.730206 27 6 0 1.179249 9.294622 1.966541 28 6 0 1.283845 9.733946 0.658686 29 6 0 0.321205 10.524498 0.058041 30 6 0 -0.790598 10.885532 0.808423 31 6 0 -0.892525 10.445712 2.114774 32 1 0 4.019147 11.848650 6.079444 33 1 0 0.823832 12.619207 3.527259 34 1 0 0.912126 7.972864 5.323133 35 1 0 -2.207679 8.975051 4.140853 36 1 0 -2.744169 7.002766 8.934835 37 1 0 -1.027528 6.782019 10.475310 38 1 0 0.628930 5.770753 11.980354 39 1 0 3.191583 4.967390 8.624406 40 1 0 1.511093 5.963220 7.112417 41 1 0 1.954133 8.677049 2.399308 42 1 0 0.441646 10.846926 -0.968923 43 1 0 -1.578952 11.502555 0.394462 44 1 0 -0.929820 11.080967 4.841720 45 1 0 -0.239753 10.104714 6.147103 46 1 0 -0.487253 6.499171 3.616927 47 1 0 -2.260347 6.514493 3.627477 48 1 0 -1.377479 7.428141 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918003 0.000000 3 F 8.714985 5.416649 0.000000 4 O 4.647683 4.234243 4.799820 0.000000 5 N 5.482226 3.871087 5.596398 2.847813 0.000000 6 N 5.977736 5.174894 6.188831 3.085211 1.352505 7 N 7.665834 5.319699 5.658222 4.506864 2.188586 8 N 2.551354 5.245483 7.415392 2.764058 4.375502 9 N 9.341984 12.661359 13.162467 9.004834 10.139853 10 C 7.255107 5.837277 6.174172 4.069229 2.084599 11 C 6.630289 4.014005 5.260143 3.820511 1.343540 12 C 4.117942 2.996434 5.825982 2.421319 1.449209 13 C 4.045215 2.869669 4.882134 1.407275 2.499332 14 C 2.847136 2.994431 5.875235 2.438871 3.849320 15 C 3.697732 3.804016 5.594884 2.960448 5.057138 16 C 1.734535 4.218260 7.165792 2.938627 4.278129 17 C 1.718370 6.332993 9.531383 4.986314 5.953858 18 C 2.540022 6.338338 8.789152 4.083015 5.355366 19 C 8.187359 11.551363 12.266418 7.976353 9.148587 20 C 3.984786 7.620187 9.489789 4.756255 6.054339 21 C 4.699645 8.700298 10.839413 6.072283 7.038818 22 C 6.072254 9.922805 11.637140 6.956656 7.940654 23 C 6.758154 10.190899 11.222976 6.760363 7.982947 24 C 6.291546 9.291991 9.926321 5.609520 7.130019 25 C 4.977344 7.977247 8.988292 4.475761 6.116494 26 C 5.273669 2.369966 3.620786 2.360646 3.012762 27 C 6.427594 3.618425 2.346101 2.654525 3.657212 28 C 7.590326 4.070281 1.346371 4.037357 4.668655 29 C 7.836053 3.613990 2.350091 4.948532 5.139280 30 C 6.924170 2.343784 3.605895 4.797233 4.700445 31 C 5.610807 1.356928 4.059894 3.683476 3.672293 32 H 8.043557 6.911478 6.816603 4.792601 3.126666 33 H 6.810113 3.412973 5.072954 4.313394 2.133313 34 H 4.118314 4.772390 5.745003 0.977321 3.240431 35 H 2.847627 2.278098 6.220828 3.355078 4.117224 36 H 2.453610 7.246239 10.609985 6.049179 6.882160 37 H 4.423351 8.706480 11.363590 6.572374 7.290181 38 H 6.768854 10.780681 12.682817 7.975939 8.785707 39 H 7.115207 9.734196 9.768860 5.796908 7.455434 40 H 4.919321 7.364953 7.983803 3.631716 5.625187 41 H 6.569768 4.507229 2.584536 2.261185 3.778251 42 H 8.867652 4.502956 2.590950 5.991511 6.106619 43 H 7.360458 2.554612 4.506179 5.763676 5.426609 44 H 4.183671 2.295777 6.144688 3.359310 2.073717 45 H 3.538499 3.824741 6.766936 2.721897 2.044207 46 H 4.193567 4.642361 5.468556 2.623276 5.181306 47 H 3.433493 4.388071 6.569969 3.939850 5.961139 48 H 4.592872 3.471886 4.882135 3.367063 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446293 6.433072 0.000000 9 N 9.149699 11.238068 7.628201 0.000000 10 C 1.317537 1.358380 5.739688 9.921952 0.000000 11 C 2.200613 1.319532 5.666062 11.312313 2.087780 12 C 2.439962 3.603120 3.364702 10.017250 3.477301 13 C 3.301190 4.419319 2.967039 9.999654 4.296973 14 C 4.615596 5.900737 2.476407 10.045314 5.734077 15 C 5.743599 6.938594 3.180574 10.374823 6.788869 16 C 4.730075 6.442862 1.300684 8.885558 5.999756 17 C 6.069589 8.068463 2.302822 7.749391 7.381706 18 C 5.264919 7.383033 1.381667 6.857042 6.568157 19 C 8.225421 10.371446 6.488109 1.157412 9.082959 20 C 5.638413 7.871986 2.467404 5.383559 6.859864 21 C 6.542007 8.786758 3.729541 4.825831 7.718055 22 C 7.256057 9.501089 4.874457 3.505118 8.324575 23 C 7.174976 9.385394 5.086530 2.591370 8.152641 24 C 6.358972 8.532246 4.254286 3.505621 7.340992 25 C 5.538221 7.736865 2.876151 4.827001 6.653725 26 C 4.022523 4.375439 4.426656 11.337050 4.657473 27 C 4.394838 4.490089 5.188094 11.514238 4.783096 28 C 5.475398 5.062814 6.534026 12.829526 5.626617 29 C 6.165454 5.513493 7.204905 13.912946 6.296383 30 C 5.906839 5.416529 6.681883 13.776341 6.201174 31 C 4.902540 4.865359 5.356505 12.553125 5.429383 32 H 2.098305 2.151006 6.362262 9.626237 1.081065 33 H 3.229542 2.145963 6.159873 12.257995 3.146822 34 H 3.250984 5.040535 1.919401 8.150760 4.394070 35 H 5.092222 6.131467 3.316625 10.936888 6.147813 36 H 6.944543 8.963002 3.345285 7.701480 8.241118 37 H 6.912720 9.107605 4.065506 5.629621 8.111759 38 H 8.083641 10.306713 5.830597 3.487353 9.119216 39 H 6.614397 8.679336 4.894441 3.488307 7.477680 40 H 5.132630 7.229429 2.532396 5.639946 6.227014 41 H 4.190505 4.564318 4.939429 10.715966 4.592714 42 H 7.110772 6.237338 8.277521 14.915188 7.119288 43 H 6.700314 6.081468 7.437695 14.683025 6.966179 44 H 3.266168 3.955058 4.073602 10.944314 4.121105 45 H 2.527590 4.182784 2.756327 9.188855 3.751505 46 H 5.641514 6.970101 3.005514 9.657311 6.672249 47 H 6.642030 7.926309 3.474376 10.554388 7.748533 48 H 6.090403 6.952473 4.187074 11.338860 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391220 1.551710 0.000000 14 C 4.799096 2.544392 1.563219 0.000000 15 C 5.897961 3.918815 2.562576 1.535152 0.000000 16 C 5.462755 2.976867 2.526380 1.506942 2.481672 17 C 7.239313 4.809219 4.825224 3.916772 4.664988 18 C 6.686721 4.391031 4.274906 3.672836 4.350960 19 C 10.358924 8.947572 8.922161 8.919691 9.277964 20 C 7.392118 5.362221 5.284751 4.937131 5.489380 21 C 8.368793 6.395392 6.521784 6.142928 6.775348 22 C 9.241277 7.469250 7.585890 7.340146 7.892927 23 C 9.242807 7.657938 7.619933 7.538551 7.942943 24 C 8.368349 6.821663 6.596034 6.599900 6.886220 25 C 7.400643 5.630750 5.344969 5.240326 5.575347 26 C 3.313274 2.515616 1.525463 2.537335 2.997962 27 C 3.739390 3.584010 2.536381 3.621037 3.662629 28 C 4.396839 4.719113 3.806072 4.763640 4.651825 29 C 4.696348 5.076618 4.348426 5.118541 5.091745 30 C 4.358711 4.386319 3.844262 4.417078 4.634065 31 C 3.668597 3.103782 2.557277 3.122683 3.614824 32 H 3.131498 4.464129 5.221925 6.638117 7.639224 33 H 1.080374 2.860538 3.598424 4.874908 5.922687 34 H 4.402975 2.664278 1.930553 2.481557 3.076711 35 H 4.909623 2.738037 2.163824 1.091717 2.153292 36 H 8.162177 5.770359 5.884761 4.952557 5.661501 37 H 8.609175 6.547610 6.810464 6.305237 7.047588 38 H 10.073022 8.327167 8.544877 8.268947 8.869991 39 H 8.618482 7.278214 6.937995 7.076284 7.229312 40 H 6.860661 5.149818 4.633905 4.619330 4.804904 41 H 4.035650 3.830581 2.733478 3.865122 3.816600 42 H 5.526371 6.123575 5.431235 6.168406 6.054535 43 H 4.998974 5.062659 4.689747 5.088636 5.344813 44 H 2.720006 1.089653 2.184921 2.812916 4.224999 45 H 3.297554 1.089277 2.176729 2.737807 4.183530 46 H 6.080248 4.222732 2.784162 2.169376 1.091283 47 H 6.848258 4.710691 3.511990 2.171191 1.091842 48 H 5.884085 4.244453 2.834372 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027124 2.500925 3.716497 1.399122 22 C 5.973049 4.402189 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761811 10.288132 6.767200 27 C 4.877260 7.243170 6.561535 10.529911 7.377562 28 C 6.126795 8.530546 7.910202 11.865505 8.754873 29 C 6.576017 8.989350 8.553838 12.909681 9.549052 30 C 5.870177 8.219175 7.962877 12.722577 9.092994 31 C 4.531499 6.861740 6.611892 11.479013 7.764489 32 H 6.786244 7.985499 7.083685 8.881529 7.164898 33 H 5.739794 7.647114 7.230565 11.274439 8.085681 34 H 2.440165 4.189439 3.174838 7.094354 3.780334 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742028 2.723897 4.581599 2.158321 38 H 6.858759 5.066115 4.644115 2.672999 3.401445 39 H 6.184531 5.870665 4.631904 2.673274 3.401507 40 H 3.784651 4.022169 2.686875 4.590108 2.148096 41 H 4.899690 7.145388 6.290314 9.774549 6.919994 42 H 7.639167 10.054616 9.629358 13.927622 10.618841 43 H 6.510982 8.775596 8.659550 13.611217 9.864636 44 H 3.387399 5.160515 5.010282 9.858605 6.122771 45 H 2.569726 3.956272 3.547285 8.105669 4.479175 46 H 2.769326 4.791371 4.198139 8.597402 5.102157 47 H 2.685117 4.464729 4.392234 9.448131 5.588232 48 H 3.436939 5.698740 5.407192 10.257768 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031670 9.070634 9.025594 7.925003 6.718402 27 C 8.702100 9.608968 9.365618 8.151578 7.069293 28 C 10.082201 10.990371 10.724503 9.489501 8.430284 29 C 10.838900 11.846024 11.706385 10.526757 9.387008 30 C 10.316523 11.422561 11.444979 10.360292 9.132849 31 C 8.963028 10.091848 10.173762 9.140344 7.882250 32 H 7.933151 8.371729 8.094814 7.336808 6.841020 33 H 9.088251 10.046481 10.107286 9.217234 8.168699 34 H 5.104754 5.995501 5.839040 4.726590 3.538841 35 H 6.797028 8.065429 8.393812 7.543031 6.170841 36 H 2.929254 4.246313 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263444 9.056065 8.681107 7.414156 6.432771 42 H 11.915608 12.911989 12.743961 11.543900 10.425608 43 H 11.040872 12.198992 12.304974 11.266956 10.007022 44 H 7.076615 8.228817 8.539783 7.771860 6.543393 45 H 5.409857 6.502987 6.797834 6.086189 4.904930 46 H 6.455275 7.445007 7.325347 6.172334 4.940653 47 H 6.782679 7.941603 8.097412 7.135856 5.821774 48 H 7.837341 8.942433 8.944955 7.838040 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625819 5.612847 6.429500 7.189259 7.200340 33 H 3.166071 3.689855 4.094516 4.083616 3.606117 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762728 4.037455 4.989203 5.046325 4.094282 36 H 7.308992 8.318831 9.600984 10.029786 9.215796 37 H 8.331414 9.142330 10.508208 11.150997 10.504459 38 H 10.045914 10.630003 12.013158 12.838782 12.368834 39 H 8.148946 8.191556 9.476931 10.606749 10.581671 40 H 5.904846 6.139088 7.478012 8.484416 8.322697 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975772 4.040428 45 H 3.461014 4.488532 5.708025 6.129240 5.423524 46 H 3.319635 3.649048 4.727764 5.433464 5.217267 47 H 4.007837 4.724261 5.633817 5.956964 5.404924 48 H 2.671946 3.194777 3.927331 4.236444 3.850211 31 32 33 34 35 31 C 0.000000 32 H 6.466171 0.000000 33 H 3.108870 4.161423 0.000000 34 H 4.434558 5.024669 4.982114 0.000000 35 H 2.827980 7.126645 4.779794 3.483583 0.000000 36 H 7.861024 8.796493 8.574201 5.230103 5.211526 37 H 9.129043 8.394243 9.261517 5.632521 6.806431 38 H 11.022691 9.124425 10.880906 7.017697 8.931498 39 H 9.437545 7.383321 9.494075 5.012704 8.081808 40 H 7.130677 6.480405 7.591301 2.756623 5.632991 41 H 3.363420 5.278895 4.253289 3.182830 4.521334 42 H 3.383811 7.967524 4.847959 6.933366 6.052491 43 H 2.132504 7.986083 4.103011 6.554082 4.562786 44 H 2.800209 5.158835 2.677552 3.644836 2.561059 45 H 4.099033 4.602620 3.783843 2.559401 3.028847 46 H 4.242157 7.415426 6.259539 2.653520 3.060122 47 H 4.428734 8.596360 6.840302 3.881582 2.514094 48 H 3.069368 7.887898 5.750531 3.754538 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317034 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814944 10.099463 7.351509 5.456605 42 H 11.091051 12.233251 13.909938 11.582878 9.502756 43 H 9.723364 11.145000 13.113397 11.541159 9.239239 44 H 6.056169 7.087161 9.032617 8.286767 6.107820 45 H 4.864734 5.513100 7.318787 6.656064 4.598833 46 H 5.798916 6.885442 8.468964 6.399611 4.061905 47 H 5.351687 6.963062 8.869703 7.555552 5.164540 48 H 6.691901 8.110858 9.929644 8.105688 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974886 4.514112 0.000000 45 H 4.571360 7.187003 6.069621 1.770110 0.000000 46 H 3.490861 6.387163 6.050615 4.763280 4.411688 47 H 4.893555 6.870053 5.983096 4.908907 4.829183 48 H 3.558007 5.131489 4.544758 4.417720 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298965 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490854362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000013 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000017 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000195 0.000000841 0.000000361 2 9 0.000000286 0.000001167 0.000000653 3 9 -0.000000397 0.000000391 -0.000000077 4 8 -0.000000117 0.000000137 -0.000000221 5 7 0.000000654 -0.000000203 0.000000483 6 7 0.000000674 -0.000000535 0.000000279 7 7 0.000001099 -0.000000508 0.000000506 8 7 -0.000000252 0.000000015 -0.000000092 9 7 -0.000000511 -0.000002097 -0.000001164 10 6 0.000000979 -0.000000781 0.000000185 11 6 0.000000854 -0.000000253 0.000000447 12 6 0.000000653 0.000000318 0.000000352 13 6 -0.000000031 0.000000258 0.000000201 14 6 -0.000000124 0.000000746 0.000000107 15 6 -0.000000611 0.000000830 -0.000000043 16 6 0.000000141 0.000000366 0.000000329 17 6 -0.000000082 0.000000139 0.000000021 18 6 -0.000000064 0.000000046 -0.000000285 19 6 -0.000000318 -0.000001838 -0.000000908 20 6 -0.000000271 -0.000000531 -0.000000371 21 6 -0.000000069 -0.000000599 -0.000000356 22 6 -0.000000303 -0.000001080 -0.000000533 23 6 -0.000000292 -0.000001374 -0.000000734 24 6 -0.000000501 -0.000001109 -0.000000881 25 6 -0.000000514 -0.000000812 -0.000000593 26 6 0.000000042 0.000000555 0.000000167 27 6 -0.000000217 0.000000371 0.000000089 28 6 -0.000000219 0.000000592 0.000000072 29 6 -0.000000017 0.000000946 0.000000376 30 6 0.000000120 0.000001147 0.000000565 31 6 0.000000247 0.000000939 0.000000398 32 1 0.000001022 -0.000001189 0.000000163 33 1 0.000000953 0.000000230 0.000000658 34 1 -0.000000237 -0.000000232 -0.000000105 35 1 -0.000000064 0.000000872 0.000000346 36 1 -0.000000084 0.000000238 0.000000090 37 1 0.000000064 -0.000000531 -0.000000147 38 1 -0.000000066 -0.000001260 -0.000000495 39 1 -0.000000618 -0.000001342 -0.000000951 40 1 -0.000000507 -0.000000588 -0.000000559 41 1 -0.000000319 0.000000069 -0.000000144 42 1 -0.000000060 0.000001100 0.000000389 43 1 0.000000264 0.000001443 0.000000745 44 1 0.000000671 0.000000492 0.000000645 45 1 0.000000517 -0.000000035 0.000000327 46 1 -0.000000757 0.000000567 -0.000000238 47 1 -0.000000768 0.000001064 -0.000000059 48 1 -0.000000652 0.000001018 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000626 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 0.000000063 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 137 DE= -5.96D-11 DEPred=-1.25D-11 R= 4.76D+00 Trust test= 4.76D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00277 0.00334 0.00406 0.00517 0.00806 Eigenvalues --- 0.00856 0.01065 0.01319 0.01608 0.01665 Eigenvalues --- 0.01855 0.01988 0.02126 0.02131 0.02152 Eigenvalues --- 0.02179 0.02191 0.02219 0.02232 0.02238 Eigenvalues --- 0.02241 0.02248 0.02265 0.02275 0.02290 Eigenvalues --- 0.02300 0.02319 0.02352 0.02376 0.02476 Eigenvalues --- 0.02533 0.02906 0.03023 0.03455 0.04404 Eigenvalues --- 0.04894 0.05107 0.05231 0.05514 0.05565 Eigenvalues --- 0.05624 0.05988 0.06764 0.07222 0.07377 Eigenvalues --- 0.07704 0.08529 0.08646 0.09632 0.12856 Eigenvalues --- 0.15297 0.15760 0.15847 0.15975 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16021 Eigenvalues --- 0.16039 0.16098 0.16306 0.17503 0.17801 Eigenvalues --- 0.19216 0.19751 0.21564 0.22022 0.22262 Eigenvalues --- 0.22866 0.23136 0.23451 0.23513 0.23716 Eigenvalues --- 0.24173 0.24609 0.24977 0.25006 0.25089 Eigenvalues --- 0.25294 0.25775 0.25948 0.26828 0.27948 Eigenvalues --- 0.28471 0.29582 0.29780 0.30636 0.31631 Eigenvalues --- 0.33191 0.33822 0.34471 0.34585 0.34715 Eigenvalues --- 0.34760 0.35071 0.35166 0.35391 0.35510 Eigenvalues --- 0.35543 0.35579 0.35609 0.35651 0.35739 Eigenvalues --- 0.35990 0.36082 0.36158 0.36629 0.37914 Eigenvalues --- 0.40057 0.40753 0.41185 0.42813 0.42948 Eigenvalues --- 0.43619 0.45470 0.46117 0.46350 0.47073 Eigenvalues --- 0.47210 0.47460 0.47661 0.48144 0.48381 Eigenvalues --- 0.48736 0.50181 0.51239 0.51502 0.52465 Eigenvalues --- 0.52888 0.53987 0.55892 0.56760 0.60252 Eigenvalues --- 0.67039 0.69721 1.30920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.09605236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76913050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14055 D30 0.92748 -0.00000 0.00000 -0.00001 -0.00001 0.92748 D31 3.04252 -0.00000 0.00000 -0.00001 -0.00001 3.04252 D32 -1.12207 0.00000 0.00000 -0.00001 -0.00001 -1.12207 D33 3.05317 -0.00000 0.00000 -0.00000 -0.00000 3.05316 D34 -1.11498 -0.00000 0.00000 -0.00001 -0.00001 -1.11498 D35 1.00362 -0.00000 0.00000 -0.00000 -0.00000 1.00361 D36 -1.13974 0.00000 0.00000 -0.00000 -0.00000 -1.13975 D37 0.97530 -0.00000 0.00000 -0.00001 -0.00001 0.97529 D38 3.09389 0.00000 0.00000 -0.00000 -0.00000 3.09389 D39 -1.05532 0.00000 0.00000 0.00000 0.00000 -1.05532 D40 1.07456 -0.00000 0.00000 0.00000 0.00000 1.07456 D41 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D42 3.11846 0.00000 0.00000 0.00000 0.00000 3.11847 D43 -1.03484 -0.00000 0.00000 0.00000 0.00000 -1.03484 D44 1.03060 0.00000 0.00000 0.00000 0.00000 1.03061 D45 1.00825 0.00000 0.00000 0.00000 0.00000 1.00825 D46 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D47 -1.07961 0.00000 0.00000 0.00000 0.00000 -1.07961 D48 -0.00996 0.00000 0.00000 0.00000 0.00000 -0.00996 D49 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D50 2.06770 -0.00000 0.00000 0.00000 0.00000 2.06770 D51 -1.05847 -0.00000 0.00000 0.00000 0.00000 -1.05847 D52 -2.10663 0.00000 0.00000 0.00000 0.00000 -2.10662 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00373 0.00000 0.00000 -0.00000 -0.00000 1.00372 D55 3.09775 0.00000 0.00000 -0.00000 -0.00000 3.09775 D56 -1.09494 0.00000 0.00000 -0.00000 -0.00000 -1.09494 D57 -1.14028 -0.00000 0.00000 -0.00000 -0.00000 -1.14028 D58 0.95375 -0.00000 0.00000 -0.00000 -0.00000 0.95375 D59 3.04425 -0.00000 0.00000 -0.00000 -0.00000 3.04425 D60 3.08035 0.00000 0.00000 -0.00000 -0.00000 3.08035 D61 -1.10881 0.00000 0.00000 -0.00000 -0.00000 -1.10881 D62 0.98169 0.00000 0.00000 -0.00000 -0.00000 0.98169 D63 2.38682 0.00000 0.00000 0.00000 0.00000 2.38682 D64 -0.78614 0.00000 0.00000 -0.00000 -0.00000 -0.78615 D65 -1.74345 0.00000 0.00000 0.00000 0.00000 -1.74345 D66 1.36677 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-0.00000 0.01497 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000012 0.000004 NO Predicted change in Energy=-9.268405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.926442 6.673799 2 9 0 -1.988853 10.819393 2.821663 3 9 0 2.368160 9.375480 -0.054384 4 8 0 1.084419 8.418277 4.470440 5 7 0 1.125776 11.197765 5.089103 6 7 0 2.143739 10.918700 5.934765 7 7 0 2.701423 12.623959 4.566407 8 7 0 -0.492433 7.381502 6.490010 9 7 0 3.769462 4.254642 11.989868 10 6 0 3.060356 11.797201 5.582691 11 6 0 1.479438 12.213730 4.284220 12 6 0 -0.101780 10.427968 5.116084 13 6 0 -0.055049 9.191348 4.179926 14 6 0 -1.351268 8.339413 4.374023 15 6 0 -1.369230 7.118138 3.444046 16 6 0 -1.478480 7.879646 5.803465 17 6 0 -2.193901 7.228575 8.034229 18 6 0 -0.874596 7.012631 7.765505 19 6 0 2.985450 4.722398 11.278438 20 6 0 0.120966 6.429657 8.682226 21 6 0 -0.114473 6.371221 10.060158 22 6 0 0.818239 5.809909 10.914099 23 6 0 2.013888 5.301698 10.397125 24 6 0 2.264369 5.361659 9.023626 25 6 0 1.322397 5.922149 8.177882 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179244 9.294623 1.966538 28 6 0 1.283839 9.733945 0.658683 29 6 0 0.321199 10.524497 0.058038 30 6 0 -0.790603 10.885533 0.808421 31 6 0 -0.892529 10.445715 2.114773 32 1 0 4.019150 11.848639 6.079452 33 1 0 0.823853 12.619193 3.527243 34 1 0 0.912126 7.972871 5.323133 35 1 0 -2.207681 8.975051 4.140853 36 1 0 -2.744171 7.002759 8.934833 37 1 0 -1.027543 6.781989 10.475307 38 1 0 0.628914 5.770723 11.980350 39 1 0 3.191598 4.967423 8.624411 40 1 0 1.511108 5.963250 7.112422 41 1 0 1.954128 8.677049 2.399306 42 1 0 0.441638 10.846924 -0.968927 43 1 0 -1.578958 11.502556 0.394460 44 1 0 -0.929818 11.080976 4.841718 45 1 0 -0.239756 10.104721 6.147102 46 1 0 -0.487247 6.499176 3.616935 47 1 0 -2.260341 6.514492 3.627484 48 1 0 -1.377477 7.428138 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918006 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647684 4.234244 4.799819 0.000000 5 N 5.482228 3.871093 5.596401 2.847807 0.000000 6 N 5.977733 5.174899 6.188845 3.085210 1.352505 7 N 7.665837 5.319707 5.658214 4.506847 2.188586 8 N 2.551354 5.245487 7.415392 2.764060 4.375500 9 N 9.341984 12.661364 13.162471 9.004838 10.139851 10 C 7.255106 5.837285 6.174179 4.069220 2.084599 11 C 6.630295 4.014012 5.260131 3.820495 1.343540 12 C 4.117946 2.996436 5.825983 2.421318 1.449209 13 C 4.045216 2.869671 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697731 3.804022 5.594880 2.960446 5.057135 16 C 1.734535 4.218263 7.165791 2.938627 4.278127 17 C 1.718370 6.332998 9.531383 4.986317 5.953862 18 C 2.540022 6.338342 8.789152 4.083018 5.355367 19 C 8.187359 11.551367 12.266421 7.976358 9.148586 20 C 3.984786 7.620192 9.489790 4.756259 6.054339 21 C 4.699644 8.700307 10.839419 6.072292 7.038830 22 C 6.072253 9.922813 11.637147 6.956664 7.940664 23 C 6.758154 10.190904 11.222979 6.760368 7.982946 24 C 6.291547 9.291991 9.926319 5.609518 7.130006 25 C 4.977345 7.977246 8.988288 4.475759 6.116481 26 C 5.273669 2.369967 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654524 3.657215 28 C 7.590325 4.070281 1.346371 4.037356 4.668659 29 C 7.836053 3.613990 2.350091 4.948531 5.139286 30 C 6.924171 2.343783 3.605894 4.797233 4.700451 31 C 5.610809 1.356928 4.059894 3.683476 3.672298 32 H 8.043554 6.911485 6.816614 4.792593 3.126666 33 H 6.810123 3.412980 5.072929 4.313376 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240425 35 H 2.847628 2.278102 6.220826 3.355077 4.117228 36 H 2.453610 7.246244 10.609984 6.049182 6.882165 37 H 4.423349 8.706493 11.363600 6.572386 7.290202 38 H 6.768852 10.780693 12.682827 7.975950 8.785724 39 H 7.115208 9.734193 9.768854 5.796902 7.455413 40 H 4.919323 7.364948 7.983793 3.631706 5.625161 41 H 6.569766 4.507229 2.584536 2.261184 3.778251 42 H 8.867653 4.502956 2.590949 5.991511 6.106625 43 H 7.360460 2.554611 4.506179 5.763676 5.426616 44 H 4.183680 2.295779 6.144688 3.359310 2.073718 45 H 3.538500 3.824741 6.766938 2.721897 2.044207 46 H 4.193565 4.642366 5.468552 2.623272 5.181299 47 H 3.433490 4.388078 6.569964 3.939847 5.961137 48 H 4.592871 3.471893 4.882130 3.367061 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446287 6.433065 0.000000 9 N 9.149695 11.238058 7.628201 0.000000 10 C 1.317537 1.358380 5.739680 9.921942 0.000000 11 C 2.200613 1.319532 5.666058 11.312308 2.087780 12 C 2.439962 3.603119 3.364704 10.017254 3.477301 13 C 3.301193 4.419312 2.967041 9.999657 4.296971 14 C 4.615595 5.900733 2.476407 10.045314 5.734073 15 C 5.743597 6.938586 3.180571 10.374818 6.788863 16 C 4.730070 6.442857 1.300684 8.885557 5.999750 17 C 6.069587 8.068466 2.302822 7.749391 7.381706 18 C 5.264915 7.383031 1.381667 6.857042 6.568152 19 C 8.225417 10.371437 6.488109 1.157412 9.082950 20 C 5.638410 7.871982 2.467404 5.383559 6.859858 21 C 6.542015 8.786769 3.729542 4.825831 7.718063 22 C 7.256064 9.501098 4.874458 3.505118 8.324581 23 C 7.174972 9.385386 5.086529 2.591370 8.152632 24 C 6.358956 8.532222 4.254285 3.505622 7.340968 25 C 5.538204 7.736842 2.876149 4.827002 6.653702 26 C 4.022530 4.375434 4.426658 11.337055 4.657476 27 C 4.394849 4.490081 5.188095 11.514242 4.783099 28 C 5.475410 5.062809 6.534027 12.829530 5.626624 29 C 6.165466 5.513493 7.204906 13.912950 6.296392 30 C 5.906849 5.416533 6.681885 13.776345 6.201184 31 C 4.902548 4.865362 5.356508 12.553129 5.429389 32 H 2.098305 2.151006 6.362252 9.626223 1.081065 33 H 3.229542 2.145963 6.159870 12.257992 3.146822 34 H 3.250980 5.040519 1.919403 8.150764 4.394059 35 H 5.092224 6.131470 3.316626 10.936888 6.147815 36 H 6.944543 8.963010 3.345285 7.701481 8.241120 37 H 6.912737 9.107629 4.065508 5.629621 8.111779 38 H 8.083655 10.306731 5.830598 3.487353 9.119232 39 H 6.614371 8.679298 4.894439 3.488307 7.477643 40 H 5.132600 7.229390 2.532393 5.639946 6.226975 41 H 4.190515 4.564304 4.939429 10.715969 4.592715 42 H 7.110785 6.237339 8.277522 14.915192 7.119298 43 H 6.700324 6.081476 7.437698 14.683029 6.966189 44 H 3.266166 3.955061 4.073607 10.944319 4.121105 45 H 2.527587 4.182785 2.756329 9.188861 3.751504 46 H 5.641509 6.970085 3.005509 9.657303 6.672237 47 H 6.642027 7.926302 3.474371 10.554378 7.748526 48 H 6.090405 6.952467 4.187072 11.338855 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976868 2.526380 1.506942 2.481671 17 C 7.239320 4.809226 4.825227 3.916771 4.664982 18 C 6.686722 4.391037 4.274908 3.672836 4.350955 19 C 10.358920 8.947576 8.922164 8.919690 9.277958 20 C 7.392118 5.362227 5.284754 4.937131 5.489374 21 C 8.368806 6.395406 6.521792 6.142929 6.775341 22 C 9.241288 7.469262 7.585898 7.340147 7.892920 23 C 9.242804 7.657942 7.619937 7.538551 7.942937 24 C 8.368331 6.821659 6.596032 6.599899 6.886216 25 C 7.400626 5.630745 5.344967 5.240324 5.575343 26 C 3.313267 2.515617 1.525463 2.537335 2.997962 27 C 3.739379 3.584011 2.536381 3.621035 3.662626 28 C 4.396830 4.719114 3.806072 4.763639 4.651824 29 C 4.696344 5.076619 4.348426 5.118541 5.091746 30 C 4.358713 4.386321 3.844262 4.417079 4.634069 31 C 3.668597 3.103783 2.557278 3.122684 3.614828 32 H 3.131498 4.464128 5.221923 6.638113 7.639217 33 H 1.080374 2.860538 3.598414 4.874905 5.922680 34 H 4.402961 2.664278 1.930553 2.481556 3.076707 35 H 4.909627 2.738040 2.163824 1.091717 2.153292 36 H 8.162187 5.770367 5.884764 4.952557 5.661495 37 H 8.609200 6.547631 6.810476 6.305239 7.047580 38 H 10.073041 8.327184 8.544887 8.268949 8.869983 39 H 8.618452 7.278204 6.937990 7.076281 7.229309 40 H 6.860628 5.149803 4.633896 4.619326 4.804903 41 H 4.035634 3.830582 2.733478 3.865119 3.816594 42 H 5.526368 6.123577 5.431235 6.168406 6.054536 43 H 4.998979 5.062661 4.689748 5.088638 5.344818 44 H 2.720009 1.089653 2.184922 2.812921 4.225003 45 H 3.297556 1.089277 2.176729 2.737806 4.183527 46 H 6.080234 4.222730 2.784160 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884080 4.244455 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771720 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542437 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717337 1.398343 26 C 3.869691 6.254438 5.761814 10.288136 6.767203 27 C 4.877260 7.243171 6.561537 10.529915 7.377564 28 C 6.126795 8.530547 7.910203 11.865509 8.754875 29 C 6.576018 8.989352 8.553840 12.909685 9.549054 30 C 5.870179 8.219178 7.962879 12.722581 9.092998 31 C 4.531501 6.861743 6.611896 11.479017 7.764492 32 H 6.786236 7.985496 7.083678 8.881515 7.164889 33 H 5.739793 7.647125 7.230569 11.274436 8.085682 34 H 2.440165 4.189442 3.174842 7.094357 3.780338 35 H 2.120359 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644114 2.673000 3.401445 39 H 6.184529 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290314 9.774552 6.919995 42 H 7.639168 10.054617 9.629360 13.927625 10.618843 43 H 6.510984 8.775599 8.659553 13.611221 9.864640 44 H 3.387403 5.160525 5.010291 9.858611 6.122779 45 H 2.569724 3.956279 3.547290 8.105675 4.479181 46 H 2.769324 4.791365 4.198132 8.597394 5.102150 47 H 2.685115 4.464720 4.392226 9.448122 5.588223 48 H 3.436938 5.698735 5.407188 10.257763 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070642 9.025598 7.925002 6.718400 27 C 8.702107 9.608975 9.365622 8.151576 7.069290 28 C 10.082208 10.990378 10.724506 9.489499 8.430281 29 C 10.838907 11.846031 11.706389 10.526755 9.387006 30 C 10.316531 11.422568 11.444983 10.360291 9.132848 31 C 8.963036 10.091857 10.173766 9.140344 7.882248 32 H 7.933156 8.371733 8.094802 7.336779 6.840992 33 H 9.088266 10.046493 10.107284 9.217218 8.168684 34 H 5.104762 5.995509 5.839044 4.726588 3.538838 35 H 6.797030 8.065431 8.393813 7.543030 6.170839 36 H 2.929251 4.246311 5.260327 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263450 9.056072 8.681110 7.414153 6.432767 42 H 11.915615 12.911997 12.743964 11.543898 10.425606 43 H 11.040880 12.199000 12.304978 11.266955 10.007021 44 H 7.076630 8.228832 8.539790 7.771858 6.543391 45 H 5.409872 6.503001 6.797840 6.086186 4.904926 46 H 6.455266 7.444998 7.325340 6.172329 4.940648 47 H 6.782666 7.941590 8.097403 7.135851 5.821769 48 H 7.837335 8.942427 8.944950 7.838036 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612853 6.429510 7.189271 7.200351 33 H 3.166056 3.689833 4.094494 4.083601 3.606111 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037453 4.989202 5.046325 4.094283 36 H 7.308994 8.318832 9.600985 10.029787 9.215799 37 H 8.331426 9.142340 10.508218 11.151008 10.504471 38 H 10.045924 10.630013 12.013169 12.838793 12.368845 39 H 8.148941 8.191550 9.476925 10.606744 10.581666 40 H 5.904838 6.139079 7.478003 8.484408 8.322690 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920625 4.975772 4.040428 45 H 3.461014 4.488533 5.708026 6.129240 5.423525 46 H 3.319634 3.649044 4.727762 5.433465 5.217270 47 H 4.007838 4.724258 5.633815 5.956965 5.404929 48 H 2.671948 3.194774 3.927329 4.236445 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434559 5.024658 4.982100 0.000000 35 H 2.827981 7.126646 4.779799 3.483582 0.000000 36 H 7.861027 8.796492 8.574215 5.230106 5.211526 37 H 9.129056 8.394260 9.261545 5.632532 6.806435 38 H 11.022702 9.124438 10.880927 7.017707 8.931501 39 H 9.437540 7.383278 9.494047 5.012698 8.081806 40 H 7.130670 6.480363 7.591271 2.756612 5.632988 41 H 3.363420 5.278898 4.253265 3.182828 4.521331 42 H 3.383811 7.967538 4.847945 6.933365 6.052491 43 H 2.132504 7.986095 4.103012 6.554082 4.562788 44 H 2.800210 5.158835 2.677558 3.644837 2.561067 45 H 4.099033 4.602619 3.783847 2.559402 3.028847 46 H 4.242160 7.415413 6.259524 2.653514 3.060121 47 H 4.428738 8.596352 6.840298 3.881577 2.514095 48 H 3.069374 7.887895 5.750523 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470188 0.000000 41 H 8.221336 8.814953 10.099472 7.351502 5.456595 42 H 11.091053 12.233261 13.909949 11.582872 9.502748 43 H 9.723367 11.145012 13.113408 11.541155 9.239233 44 H 6.056181 7.087184 9.032636 8.286759 6.107809 45 H 4.864741 5.513122 7.318805 6.656055 4.598819 46 H 5.798909 6.885432 8.468954 6.399608 4.061904 47 H 5.351677 6.963047 8.869687 7.555550 5.164541 48 H 6.691896 8.110852 9.929638 8.105684 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974886 4.514113 0.000000 45 H 4.571361 7.187004 6.069621 1.770110 0.000000 46 H 3.490854 6.387164 6.050619 4.763282 4.411684 47 H 4.893549 6.870055 5.983103 4.908914 4.829180 48 H 3.558001 5.131491 4.544765 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491181580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000017 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000101 0.000000732 0.000000216 2 9 0.000000477 0.000001075 0.000000669 3 9 -0.000000353 0.000000388 -0.000000102 4 8 -0.000000108 -0.000000093 0.000000001 5 7 0.000000817 0.000000101 0.000000308 6 7 0.000000855 -0.000000699 0.000000181 7 7 0.000000908 -0.000000427 0.000000399 8 7 -0.000000198 0.000000090 -0.000000044 9 7 -0.000000489 -0.000002107 -0.000001171 10 6 0.000000909 -0.000000932 0.000000389 11 6 0.000000998 -0.000000089 0.000000505 12 6 0.000000318 -0.000000029 0.000000334 13 6 0.000000028 0.000000535 0.000000025 14 6 -0.000000195 0.000000669 0.000000257 15 6 -0.000000536 0.000000872 -0.000000031 16 6 -0.000000355 0.000000431 -0.000000109 17 6 -0.000000098 0.000000289 0.000000058 18 6 -0.000000179 -0.000000120 -0.000000083 19 6 -0.000000358 -0.000001832 -0.000000882 20 6 -0.000000201 -0.000000502 -0.000000321 21 6 -0.000000095 -0.000000692 -0.000000345 22 6 -0.000000047 -0.000001111 -0.000000512 23 6 -0.000000474 -0.000001279 -0.000000811 24 6 -0.000000485 -0.000001217 -0.000000747 25 6 -0.000000427 -0.000000763 -0.000000565 26 6 -0.000000071 0.000000517 0.000000273 27 6 -0.000000148 0.000000395 -0.000000001 28 6 -0.000000186 0.000000542 0.000000197 29 6 -0.000000037 0.000000964 0.000000283 30 6 0.000000167 0.000001160 0.000000511 31 6 0.000000026 0.000000928 0.000000677 32 1 0.000001039 -0.000001118 0.000000173 33 1 0.000000950 0.000000181 0.000000733 34 1 -0.000000143 -0.000000169 -0.000000214 35 1 -0.000000044 0.000000952 0.000000339 36 1 -0.000000006 0.000000276 0.000000083 37 1 0.000000083 -0.000000470 -0.000000157 38 1 -0.000000019 -0.000001212 -0.000000525 39 1 -0.000000668 -0.000001397 -0.000000945 40 1 -0.000000571 -0.000000647 -0.000000592 41 1 -0.000000295 0.000000082 -0.000000186 42 1 -0.000000079 0.000001113 0.000000400 43 1 0.000000274 0.000001442 0.000000736 44 1 0.000000650 0.000000494 0.000000584 45 1 0.000000553 0.000000051 0.000000360 46 1 -0.000000820 0.000000541 -0.000000285 47 1 -0.000000805 0.000001047 -0.000000067 48 1 -0.000000660 0.000001038 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000627 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 0.000000063 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 102 138 DE= 9.55D-12 DEPred=-9.27D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00279 0.00318 0.00365 0.00513 0.00766 Eigenvalues --- 0.00859 0.01039 0.01328 0.01591 0.01668 Eigenvalues --- 0.01853 0.01988 0.02125 0.02128 0.02140 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02243 0.02248 0.02265 0.02277 0.02291 Eigenvalues --- 0.02300 0.02316 0.02344 0.02358 0.02479 Eigenvalues --- 0.02532 0.02954 0.03036 0.03457 0.04409 Eigenvalues --- 0.04902 0.05075 0.05245 0.05513 0.05564 Eigenvalues --- 0.05623 0.05983 0.06762 0.07229 0.07377 Eigenvalues --- 0.07625 0.08535 0.08688 0.09633 0.12840 Eigenvalues --- 0.15294 0.15798 0.15859 0.15976 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16021 Eigenvalues --- 0.16040 0.16104 0.16311 0.17520 0.17786 Eigenvalues --- 0.19215 0.19763 0.21558 0.22023 0.22314 Eigenvalues --- 0.22916 0.23177 0.23443 0.23510 0.23716 Eigenvalues --- 0.24175 0.24599 0.24979 0.25004 0.25078 Eigenvalues --- 0.25322 0.25774 0.25939 0.26919 0.28058 Eigenvalues --- 0.28458 0.29581 0.29778 0.30637 0.31643 Eigenvalues --- 0.33191 0.33854 0.34471 0.34588 0.34715 Eigenvalues --- 0.34761 0.35077 0.35184 0.35412 0.35510 Eigenvalues --- 0.35545 0.35581 0.35609 0.35654 0.35739 Eigenvalues --- 0.35999 0.36082 0.36182 0.36630 0.37914 Eigenvalues --- 0.40146 0.40779 0.41226 0.42808 0.42956 Eigenvalues --- 0.43612 0.45468 0.46118 0.46352 0.47070 Eigenvalues --- 0.47218 0.47460 0.47669 0.48157 0.48384 Eigenvalues --- 0.48758 0.50222 0.51278 0.51537 0.52526 Eigenvalues --- 0.52888 0.54005 0.55895 0.56943 0.60293 Eigenvalues --- 0.67141 0.69807 1.30976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-7.06410907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.78898133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10603 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27170 -0.00000 0.00000 0.00000 0.00000 1.27170 D6 -0.83568 0.00000 0.00000 0.00000 0.00000 -0.83568 D7 -2.93454 0.00000 0.00000 0.00000 0.00000 -2.93454 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11833 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00000 -0.00000 -3.11622 D13 0.03449 -0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 0.00000 0.00000 0.00001 0.00001 -1.55880 D15 2.58204 0.00000 0.00000 0.00001 0.00001 2.58205 D16 0.54245 0.00000 0.00000 0.00001 0.00001 0.54246 D17 1.55323 0.00000 0.00000 0.00001 0.00001 1.55324 D18 -0.58911 0.00000 0.00000 0.00001 0.00001 -0.58910 D19 -2.62870 0.00000 0.00000 0.00001 0.00001 -2.62869 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01304 0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14055 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000016 0.000004 NO Predicted change in Energy=-1.300281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926446 6.673796 2 9 0 -1.988850 10.819392 2.821669 3 9 0 2.368161 9.375489 -0.054387 4 8 0 1.084422 8.418271 4.470437 5 7 0 1.125772 11.197762 5.089105 6 7 0 2.143743 10.918694 5.934758 7 7 0 2.701407 12.623974 4.566417 8 7 0 -0.492433 7.381493 6.490004 9 7 0 3.769459 4.254644 11.989872 10 6 0 3.060351 11.797205 5.582690 11 6 0 1.479423 12.213740 4.284232 12 6 0 -0.101780 10.427959 5.116086 13 6 0 -0.055046 9.191343 4.179924 14 6 0 -1.351265 8.339406 4.374017 15 6 0 -1.369222 7.118131 3.444039 16 6 0 -1.478479 7.879639 5.803459 17 6 0 -2.193898 7.228583 8.034228 18 6 0 -0.874595 7.012630 7.765503 19 6 0 2.985447 4.722399 11.278441 20 6 0 0.120966 6.429656 8.682225 21 6 0 -0.114463 6.371246 10.060160 22 6 0 0.818249 5.809935 10.914102 23 6 0 2.013886 5.301698 10.397126 24 6 0 2.264357 5.361633 9.023624 25 6 0 1.322385 5.922123 8.177879 26 6 0 0.070077 9.649266 2.730205 27 6 0 1.179246 9.294625 1.966536 28 6 0 1.283840 9.733951 0.658682 29 6 0 0.321199 10.524505 0.058040 30 6 0 -0.790602 10.885539 0.808426 31 6 0 -0.892527 10.445716 2.114776 32 1 0 4.019147 11.848645 6.079446 33 1 0 0.823831 12.619207 3.527264 34 1 0 0.912128 7.972861 5.323127 35 1 0 -2.207678 8.975042 4.140846 36 1 0 -2.744168 7.002773 8.934835 37 1 0 -1.027523 6.782034 10.475310 38 1 0 0.628932 5.770769 11.980356 39 1 0 3.191576 4.967376 8.624408 40 1 0 1.511088 5.963204 7.112416 41 1 0 1.954130 8.677049 2.399301 42 1 0 0.441638 10.846935 -0.968923 43 1 0 -1.578957 11.502563 0.394467 44 1 0 -0.929821 11.080965 4.841723 45 1 0 -0.239752 10.104708 6.147104 46 1 0 -0.487241 6.499167 3.616932 47 1 0 -2.260335 6.514485 3.627473 48 1 0 -1.377464 7.428132 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917996 0.000000 3 F 8.714983 5.416650 0.000000 4 O 4.647683 4.234243 4.799821 0.000000 5 N 5.482218 3.871085 5.596402 2.847811 0.000000 6 N 5.977729 5.174892 6.188837 3.085209 1.352506 7 N 7.665825 5.319696 5.658227 4.506860 2.188586 8 N 2.551354 5.245483 7.415394 2.764062 4.375502 9 N 9.341984 12.661358 13.162479 9.004839 10.139850 10 C 7.255099 5.837275 6.174178 4.069226 2.084599 11 C 6.630281 4.014002 5.260146 3.820507 1.343540 12 C 4.117934 2.996432 5.825984 2.421319 1.449209 13 C 4.045212 2.869669 4.882134 1.407275 2.499332 14 C 2.847136 2.994434 5.875233 2.438870 3.849320 15 C 3.697738 3.804027 5.594880 2.960444 5.057136 16 C 1.734535 4.218258 7.165791 2.938628 4.278127 17 C 1.718370 6.332987 9.531384 4.986317 5.953851 18 C 2.540022 6.338335 8.789155 4.083018 5.355362 19 C 8.187359 11.551361 12.266429 7.976358 9.148584 20 C 3.984786 7.620185 9.489795 4.756259 6.054335 21 C 4.699644 8.700292 10.839416 6.072285 7.038808 22 C 6.072253 9.922799 11.637146 6.956658 7.940645 23 C 6.758154 10.190897 11.222986 6.760368 7.982944 24 C 6.291546 9.291994 9.926334 5.609528 7.130022 25 C 4.977344 7.977250 8.988303 4.475770 6.116498 26 C 5.273665 2.369966 3.620787 2.360646 3.012763 27 C 6.427591 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668659 29 C 7.836048 3.613990 2.350091 4.948532 5.139283 30 C 6.924164 2.343784 3.605895 4.797233 4.700446 31 C 5.610801 1.356928 4.059894 3.683476 3.672293 32 H 8.043550 6.911476 6.816610 4.792597 3.126666 33 H 6.810105 3.412970 5.072956 4.313391 2.133313 34 H 4.118315 4.772390 5.745002 0.977321 3.240432 35 H 2.847627 2.278100 6.220822 3.355078 4.117229 36 H 2.453610 7.246232 10.609985 6.049181 6.882151 37 H 4.423350 8.706470 11.363590 6.572373 7.290167 38 H 6.768853 10.780673 12.682821 7.975940 8.785695 39 H 7.115207 9.734202 9.768877 5.796917 7.455442 40 H 4.919321 7.364960 7.983817 3.631729 5.625198 41 H 6.569767 4.507229 2.584536 2.261185 3.778255 42 H 8.867648 4.502956 2.590950 5.991512 6.106622 43 H 7.360452 2.554612 4.506179 5.763677 5.426609 44 H 4.183661 2.295775 6.144691 3.359310 2.073717 45 H 3.538490 3.824739 6.766938 2.721896 2.044207 46 H 4.193571 4.642372 5.468558 2.623272 5.181303 47 H 3.433502 4.388081 6.569962 3.939846 5.961139 48 H 4.592878 3.471901 4.882125 3.367056 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446292 6.433071 0.000000 9 N 9.149695 11.238065 7.628201 0.000000 10 C 1.317537 1.358380 5.739687 9.921948 0.000000 11 C 2.200613 1.319532 5.666061 11.312310 2.087780 12 C 2.439962 3.603120 3.364701 10.017247 3.477301 13 C 3.301190 4.419318 2.967041 9.999656 4.296972 14 C 4.615595 5.900737 2.476407 10.045314 5.734076 15 C 5.743595 6.938592 3.180569 10.374818 6.788865 16 C 4.730073 6.442859 1.300684 8.885558 5.999754 17 C 6.069582 8.068455 2.302822 7.749391 7.381699 18 C 5.264914 7.383029 1.381667 6.857042 6.568153 19 C 8.225418 10.371443 6.488109 1.157412 9.082955 20 C 5.638410 7.871983 2.467404 5.383559 6.859860 21 C 6.541996 8.786747 3.729540 4.825831 7.718044 22 C 7.256048 9.501079 4.874456 3.505118 8.324565 23 C 7.174973 9.385391 5.086530 2.591370 8.152637 24 C 6.358976 8.532250 4.254287 3.505622 7.340996 25 C 5.538226 7.736870 2.876152 4.827002 6.653730 26 C 4.022524 4.375439 4.426658 11.337055 4.657473 27 C 4.394842 4.490091 5.188097 11.514246 4.783099 28 C 5.475402 5.062818 6.534028 12.829535 5.626621 29 C 6.165457 5.513495 7.204907 13.912953 6.296386 30 C 5.906840 5.416529 6.681884 13.776344 6.201175 31 C 4.902540 4.865358 5.356506 12.553127 5.429382 32 H 2.098305 2.151006 6.362261 9.626232 1.081066 33 H 3.229542 2.145963 6.159872 12.257992 3.146822 34 H 3.250985 5.040534 1.919404 8.150765 4.394070 35 H 5.092226 6.131471 3.316626 10.936889 6.147817 36 H 6.944535 8.962993 3.345285 7.701480 8.241110 37 H 6.912705 9.107589 4.065505 5.629622 8.111743 38 H 8.083628 10.306699 5.830596 3.487353 9.119202 39 H 6.614405 8.679345 4.894442 3.488307 7.477689 40 H 5.132642 7.229441 2.532397 5.639946 6.227025 41 H 4.190511 4.564321 4.939432 10.715976 4.592719 42 H 7.110775 6.237341 8.277522 14.915196 7.119291 43 H 6.700314 6.081467 7.437696 14.683027 6.966179 44 H 3.266168 3.955059 4.073601 10.944310 4.121105 45 H 2.527590 4.182784 2.756325 9.188850 3.751505 46 H 5.641508 6.970097 3.005507 9.657303 6.672242 47 H 6.642027 7.926308 3.474373 10.554383 7.748529 48 H 6.090399 6.952470 4.187070 11.338854 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391218 1.551710 0.000000 14 C 4.799096 2.544393 1.563219 0.000000 15 C 5.897960 3.918815 2.562575 1.535152 0.000000 16 C 5.462753 2.976864 2.526380 1.506942 2.481672 17 C 7.239306 4.809212 4.825222 3.916771 4.664989 18 C 6.686717 4.391027 4.274906 3.672835 4.350958 19 C 10.358921 8.947570 8.922163 8.919690 9.277959 20 C 7.392115 5.362218 5.284752 4.937131 5.489376 21 C 8.368783 6.395384 6.521782 6.142926 6.775345 22 C 9.241268 7.469243 7.585889 7.340145 7.892924 23 C 9.242804 7.657935 7.619935 7.538551 7.942938 24 C 8.368352 6.821665 6.596039 6.599901 6.886214 25 C 7.400648 5.630753 5.344975 5.240327 5.575341 26 C 3.313274 2.515617 1.525462 2.537334 2.997963 27 C 3.739392 3.584012 2.536381 3.621035 3.662626 28 C 4.396842 4.719114 3.806072 4.763638 4.651824 29 C 4.696349 5.076619 4.348426 5.118540 5.091748 30 C 4.358711 4.386319 3.844262 4.417078 4.634072 31 C 3.668596 3.103781 2.557277 3.122684 3.614831 32 H 3.131498 4.464129 5.221924 6.638116 7.639218 33 H 1.080373 2.860538 3.598422 4.874908 5.922689 34 H 4.402974 2.664279 1.930553 2.481555 3.076701 35 H 4.909627 2.738041 2.163825 1.091717 2.153292 36 H 8.162169 5.770351 5.884759 4.952557 5.661503 37 H 8.609160 6.547598 6.810459 6.305234 7.047587 38 H 10.073009 8.327158 8.544874 8.268946 8.869989 39 H 8.618490 7.278220 6.938003 7.076285 7.229304 40 H 6.860672 5.149826 4.633914 4.619331 4.804896 41 H 4.035652 3.830584 2.733478 3.865119 3.816592 42 H 5.526373 6.123576 5.431235 6.168405 6.054538 43 H 4.998973 5.062659 4.689747 5.088637 5.344822 44 H 2.720006 1.089653 2.184921 2.812919 4.225002 45 H 3.297554 1.089277 2.176728 2.737807 4.183527 46 H 6.080246 4.222730 2.784162 2.169376 1.091283 47 H 6.848257 4.710691 3.511989 2.171191 1.091842 48 H 5.884085 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161079 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254434 5.761812 10.288136 6.767202 27 C 4.877260 7.243170 6.561537 10.529919 7.377566 28 C 6.126795 8.530545 7.910204 11.865513 8.754878 29 C 6.576017 8.989348 8.553839 12.909688 9.549054 30 C 5.870176 8.219172 7.962876 12.722581 9.092995 31 C 4.531498 6.861736 6.611891 11.479015 7.764489 32 H 6.786242 7.985492 7.083681 8.881525 7.164895 33 H 5.739791 7.647107 7.230562 11.274436 8.085678 34 H 2.440167 4.189442 3.174842 7.094358 3.780338 35 H 2.120359 4.267169 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742028 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.672999 3.401445 39 H 6.184532 5.870665 4.631904 2.673274 3.401507 40 H 3.784653 4.022169 2.686875 4.590109 2.148096 41 H 4.899690 7.145390 6.290318 9.774559 6.920000 42 H 7.639166 10.054613 9.629359 13.927629 10.618844 43 H 6.510981 8.775591 8.659549 13.611219 9.864636 44 H 3.387396 5.160506 5.010277 9.858601 6.122767 45 H 2.569722 3.956264 3.547279 8.105664 4.479170 46 H 2.769324 4.791370 4.198133 8.597394 5.102150 47 H 2.685118 4.464733 4.392233 9.448127 5.588230 48 H 3.436939 5.698741 5.407190 10.257762 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070634 9.025598 7.925010 6.718409 27 C 8.702101 9.608971 9.365625 8.151588 7.069302 28 C 10.082203 10.990374 10.724510 9.489512 8.430293 29 C 10.838900 11.846025 11.706391 10.526766 9.387016 30 C 10.316520 11.422559 11.444982 10.360299 9.132856 31 C 8.963024 10.091846 10.173764 9.140350 7.882255 32 H 7.933140 8.371719 8.094810 7.336812 6.841025 33 H 9.088242 10.046472 10.107283 9.217238 8.168703 34 H 5.104756 5.995504 5.839045 4.726596 3.538848 35 H 6.797027 8.065429 8.393813 7.543033 6.170843 36 H 2.929254 4.246313 5.260326 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263447 9.056070 8.681116 7.414168 6.432782 42 H 11.915608 12.911991 12.743967 11.543910 10.425617 43 H 11.040868 12.198989 12.304976 11.266962 10.007027 44 H 7.076605 8.228809 8.539779 7.771861 6.543395 45 H 5.409847 6.502978 6.797829 6.086188 4.904930 46 H 6.455270 7.445001 7.325339 6.172324 4.940644 47 H 6.782679 7.941602 8.097408 7.135850 5.821767 48 H 7.837338 8.942430 8.944950 7.838033 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625819 5.612850 6.429504 7.189263 7.200341 33 H 3.166070 3.689856 4.094517 4.083617 3.606117 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046320 4.094279 36 H 7.308989 8.318830 9.600983 10.029783 9.215791 37 H 8.331410 9.142328 10.508206 11.150992 10.504453 38 H 10.045912 10.630004 12.013160 12.838781 12.368830 39 H 8.148956 8.191569 9.476945 10.606762 10.581681 40 H 5.904857 6.139101 7.478025 8.484428 8.322707 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988217 4.920627 4.975773 4.040429 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319640 3.649050 4.727769 5.433473 5.217278 47 H 4.007837 4.724257 5.633813 5.956964 5.404929 48 H 2.671946 3.194769 3.927325 4.236446 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466170 0.000000 33 H 3.108869 4.161423 0.000000 34 H 4.434558 5.024668 4.982113 0.000000 35 H 2.827978 7.126649 4.779798 3.483583 0.000000 36 H 7.861019 8.796485 8.574192 5.230106 5.211525 37 H 9.129036 8.394227 9.261503 5.632522 6.806429 38 H 11.022687 9.124411 10.880894 7.017699 8.931497 39 H 9.437553 7.383331 9.494083 5.012711 8.081810 40 H 7.130686 6.480417 7.591311 2.756633 5.632993 41 H 3.363420 5.278900 4.253290 3.182830 4.521330 42 H 3.383811 7.967528 4.847960 6.933366 6.052487 43 H 2.132504 7.986083 4.103010 6.554082 4.562784 44 H 2.800209 5.158835 2.677553 3.644837 2.561066 45 H 4.099032 4.602620 3.783844 2.559402 3.028853 46 H 4.242167 7.415418 6.259539 2.653508 3.060122 47 H 4.428739 8.596356 6.840303 3.881575 2.514093 48 H 3.069378 7.887891 5.750533 3.754527 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317036 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744377 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814945 10.099466 7.351524 5.456619 42 H 11.091049 12.233246 13.909938 11.582892 9.502768 43 H 9.723358 11.144992 13.113392 11.541168 9.239248 44 H 6.056159 7.087146 9.032605 8.286771 6.107827 45 H 4.864725 5.513086 7.318775 6.656067 4.598839 46 H 5.798916 6.885438 8.468959 6.399601 4.061894 47 H 5.351692 6.963065 8.869703 7.555543 5.164530 48 H 6.691903 8.110856 9.929641 8.105679 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974888 4.514112 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490858 6.387172 6.050628 4.763282 4.411682 47 H 4.893547 6.870054 5.983103 4.908911 4.829182 48 H 3.557993 5.131491 4.544771 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491917402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000012 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2339 2303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1364 251. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000247 0.000000734 0.000000281 2 9 0.000000246 0.000001156 0.000000651 3 9 -0.000000413 0.000000402 -0.000000064 4 8 -0.000000154 0.000000007 -0.000000150 5 7 0.000000651 -0.000000278 0.000000495 6 7 0.000000538 -0.000000448 0.000000225 7 7 0.000001219 -0.000000557 0.000000394 8 7 -0.000000325 0.000000054 -0.000000090 9 7 -0.000000466 -0.000002145 -0.000001130 10 6 0.000000964 -0.000000746 0.000000235 11 6 0.000000847 -0.000000287 0.000000567 12 6 0.000000714 0.000000346 0.000000400 13 6 -0.000000008 0.000000289 0.000000215 14 6 -0.000000133 0.000000705 0.000000060 15 6 -0.000000665 0.000000787 -0.000000090 16 6 0.000000180 0.000000409 0.000000346 17 6 -0.000000041 0.000000192 0.000000107 18 6 -0.000000046 0.000000021 -0.000000361 19 6 -0.000000480 -0.000001716 -0.000001051 20 6 -0.000000266 -0.000000523 -0.000000358 21 6 -0.000000079 -0.000000710 -0.000000334 22 6 -0.000000215 -0.000001154 -0.000000583 23 6 -0.000000266 -0.000001402 -0.000000715 24 6 -0.000000502 -0.000001091 -0.000000758 25 6 -0.000000456 -0.000000727 -0.000000552 26 6 0.000000092 0.000000560 0.000000209 27 6 -0.000000220 0.000000361 0.000000086 28 6 -0.000000214 0.000000593 0.000000050 29 6 -0.000000045 0.000000956 0.000000402 30 6 0.000000117 0.000001119 0.000000576 31 6 0.000000292 0.000000935 0.000000347 32 1 0.000001012 -0.000001168 0.000000169 33 1 0.000000951 0.000000230 0.000000616 34 1 -0.000000183 -0.000000118 -0.000000113 35 1 -0.000000035 0.000000947 0.000000387 36 1 -0.000000074 0.000000224 0.000000091 37 1 0.000000028 -0.000000549 -0.000000151 38 1 -0.000000085 -0.000001297 -0.000000521 39 1 -0.000000617 -0.000001301 -0.000000947 40 1 -0.000000497 -0.000000558 -0.000000575 41 1 -0.000000302 0.000000084 -0.000000135 42 1 -0.000000065 0.000001094 0.000000397 43 1 0.000000269 0.000001432 0.000000742 44 1 0.000000661 0.000000457 0.000000624 45 1 0.000000529 0.000000020 0.000000314 46 1 -0.000000779 0.000000583 -0.000000256 47 1 -0.000000777 0.000001059 -0.000000052 48 1 -0.000000655 0.000001018 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002145 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000122 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 139 DE= -9.55D-12 DEPred=-1.30D-11 R= 7.34D-01 Trust test= 7.34D-01 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00279 0.00318 0.00365 0.00513 0.00766 Eigenvalues --- 0.00859 0.01039 0.01328 0.01591 0.01668 Eigenvalues --- 0.01853 0.01988 0.02125 0.02128 0.02140 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02243 0.02248 0.02265 0.02277 0.02291 Eigenvalues --- 0.02300 0.02316 0.02344 0.02358 0.02479 Eigenvalues --- 0.02532 0.02954 0.03036 0.03457 0.04409 Eigenvalues --- 0.04902 0.05075 0.05245 0.05513 0.05564 Eigenvalues --- 0.05623 0.05983 0.06762 0.07229 0.07377 Eigenvalues --- 0.07625 0.08535 0.08688 0.09633 0.12840 Eigenvalues --- 0.15294 0.15798 0.15859 0.15976 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16021 Eigenvalues --- 0.16040 0.16104 0.16311 0.17520 0.17786 Eigenvalues --- 0.19215 0.19763 0.21558 0.22023 0.22314 Eigenvalues --- 0.22916 0.23177 0.23443 0.23510 0.23716 Eigenvalues --- 0.24175 0.24599 0.24979 0.25004 0.25078 Eigenvalues --- 0.25322 0.25774 0.25939 0.26919 0.28058 Eigenvalues --- 0.28458 0.29581 0.29778 0.30637 0.31643 Eigenvalues --- 0.33191 0.33854 0.34471 0.34588 0.34715 Eigenvalues --- 0.34761 0.35077 0.35184 0.35412 0.35510 Eigenvalues --- 0.35545 0.35581 0.35609 0.35654 0.35739 Eigenvalues --- 0.35999 0.36082 0.36182 0.36630 0.37914 Eigenvalues --- 0.40146 0.40779 0.41226 0.42808 0.42956 Eigenvalues --- 0.43612 0.45468 0.46118 0.46352 0.47070 Eigenvalues --- 0.47218 0.47460 0.47669 0.48157 0.48384 Eigenvalues --- 0.48758 0.50222 0.51278 0.51537 0.52526 Eigenvalues --- 0.52888 0.54005 0.55895 0.56943 0.60293 Eigenvalues --- 0.67141 0.69807 1.30976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.29647824D-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= 2.78898136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.676342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978135 7.926422 6.673795 2 9 0 -1.988850 10.819402 2.821666 3 9 0 2.368150 9.375466 -0.054388 4 8 0 1.084415 8.418275 4.470438 5 7 0 1.125788 11.197761 5.089100 6 7 0 2.143753 10.918691 5.934758 7 7 0 2.701444 12.623943 4.566394 8 7 0 -0.492434 7.381513 6.490015 9 7 0 3.769466 4.254658 11.989875 10 6 0 3.060374 11.797185 5.582679 11 6 0 1.479454 12.213722 4.284213 12 6 0 -0.101771 10.427972 5.116085 13 6 0 -0.055050 9.191351 4.179928 14 6 0 -1.351272 8.339423 4.374028 15 6 0 -1.369245 7.118149 3.444048 16 6 0 -1.478482 7.879650 5.803469 17 6 0 -2.193908 7.228554 8.034224 18 6 0 -0.874599 7.012628 7.765506 19 6 0 2.985453 4.722412 11.278444 20 6 0 0.120964 6.429658 8.682228 21 6 0 -0.114495 6.371182 10.060155 22 6 0 0.818219 5.809874 10.914097 23 6 0 2.013890 5.301708 10.397129 24 6 0 2.264391 5.361710 9.023636 25 6 0 1.322417 5.922194 8.177891 26 6 0 0.070072 9.649268 2.730206 27 6 0 1.179238 9.294618 1.966537 28 6 0 1.283832 9.733937 0.658680 29 6 0 0.321194 10.524491 0.058036 30 6 0 -0.790605 10.885534 0.808421 31 6 0 -0.892529 10.445718 2.114774 32 1 0 4.019170 11.848618 6.079436 33 1 0 0.823869 12.619188 3.527238 34 1 0 0.912126 7.972875 5.323135 35 1 0 -2.207683 8.975065 4.140864 36 1 0 -2.744182 7.002725 8.934823 37 1 0 -1.027582 6.781915 10.475300 38 1 0 0.628877 5.770656 11.980344 39 1 0 3.191637 4.967509 8.624426 40 1 0 1.511144 5.963326 7.112434 41 1 0 1.954121 8.677041 2.399305 42 1 0 0.441633 10.846916 -0.968929 43 1 0 -1.578958 11.502559 0.394461 44 1 0 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6.333008 9.531382 4.986322 5.953884 18 C 2.540023 6.338347 8.789151 4.083020 5.355375 19 C 8.187359 11.551367 12.266420 7.976358 9.148578 20 C 3.984786 7.620194 9.489789 4.756260 6.054341 21 C 4.699642 8.700321 10.839429 6.072306 7.038860 22 C 6.072251 9.922825 11.637156 6.956677 7.940687 23 C 6.758154 10.190904 11.222978 6.760368 7.982940 24 C 6.291548 9.291980 9.926305 5.609504 7.129971 25 C 4.977346 7.977235 8.988274 4.475742 6.116445 26 C 5.273676 2.369967 3.620786 2.360645 3.012765 27 C 6.427595 3.618425 2.346101 2.654522 3.657214 28 C 7.590327 4.070281 1.346371 4.037355 4.668659 29 C 7.836057 3.613990 2.350091 4.948530 5.139287 30 C 6.924178 2.343783 3.605894 4.797232 4.700453 31 C 5.610818 1.356928 4.059894 3.683476 3.672300 32 H 8.043579 6.911488 6.816608 4.792589 3.126666 33 H 6.810148 3.412983 5.072926 4.313373 2.133313 34 H 4.118321 4.772392 5.745000 0.977321 3.240419 35 H 2.847629 2.278102 6.220828 3.355077 4.117227 36 H 2.453609 7.246257 10.609984 6.049187 6.882193 37 H 4.423346 8.706518 11.363620 6.572410 7.290257 38 H 6.768850 10.780711 12.682843 7.975969 8.785763 39 H 7.115210 9.734173 9.768830 5.796877 7.455354 40 H 4.919326 7.364925 7.983765 3.631668 5.625095 41 H 6.569767 4.507230 2.584536 2.261182 3.778249 42 H 8.867656 4.502956 2.590949 5.991510 6.106626 43 H 7.360468 2.554611 4.506179 5.763676 5.426619 44 H 4.183707 2.295783 6.144688 3.359310 2.073718 45 H 3.538528 3.824744 6.766937 2.721897 2.044207 46 H 4.193551 4.642359 5.468544 2.623273 5.181298 47 H 3.433465 4.388075 6.569962 3.939848 5.961138 48 H 4.592857 3.471884 4.882131 3.367066 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433059 0.000000 9 N 9.149683 11.238045 7.628202 0.000000 10 C 1.317537 1.358380 5.739674 9.921929 0.000000 11 C 2.200613 1.319532 5.666052 11.312297 2.087780 12 C 2.439962 3.603119 3.364701 10.017248 3.477301 13 C 3.301192 4.419310 2.967039 9.999656 4.296970 14 C 4.615594 5.900731 2.476408 10.045316 5.734072 15 C 5.743598 6.938583 3.180578 10.374829 6.788862 16 C 4.730074 6.442860 1.300683 8.885558 5.999754 17 C 6.069611 8.068490 2.302822 7.749391 7.381730 18 C 5.264924 7.383039 1.381667 6.857042 6.568161 19 C 8.225407 10.371426 6.488109 1.157412 9.082938 20 C 5.638412 7.871984 2.467404 5.383559 6.859860 21 C 6.542050 8.786804 3.729545 4.825831 7.718101 22 C 7.256092 9.501127 4.874460 3.505118 8.324612 23 C 7.174965 9.385378 5.086530 2.591370 8.152624 24 C 6.358912 8.532177 4.254283 3.505622 7.340920 25 C 5.538161 7.736799 2.876146 4.827002 6.653656 26 C 4.022530 4.375431 4.426657 11.337054 4.657474 27 C 4.394847 4.490075 5.188093 11.514241 4.783095 28 C 5.475409 5.062804 6.534025 12.829529 5.626621 29 C 6.165467 5.513491 7.204905 13.912949 6.296391 30 C 5.906851 5.416533 6.681884 13.776344 6.201184 31 C 4.902550 4.865362 5.356507 12.553128 5.429390 32 H 2.098305 2.151006 6.362246 9.626207 1.081065 33 H 3.229542 2.145963 6.159866 12.257982 3.146821 34 H 3.250973 5.040511 1.919402 8.150763 4.394051 35 H 5.092223 6.131469 3.316625 10.936887 6.147814 36 H 6.944573 8.963041 3.345285 7.701481 8.241152 37 H 6.912800 9.107695 4.065513 5.629621 8.111847 38 H 8.083701 10.306781 5.830601 3.487353 9.119284 39 H 6.614299 8.679222 4.894436 3.488307 7.477562 40 H 5.132520 7.229312 2.532387 5.639945 6.226891 41 H 4.190512 4.564297 4.939427 10.715968 4.592708 42 H 7.110785 6.237337 8.277521 14.915191 7.119297 43 H 6.700327 6.081478 7.437697 14.683028 6.966191 44 H 3.266166 3.955061 4.073605 10.944313 4.121105 45 H 2.527588 4.182786 2.756324 9.188854 3.751505 46 H 5.641509 6.970080 3.005520 9.657320 6.672235 47 H 6.642027 7.926300 3.474378 10.554390 7.748525 48 H 6.090407 6.952464 4.187079 11.338868 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391210 1.551711 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897951 3.918817 2.562575 1.535153 0.000000 16 C 5.462756 2.976873 2.526382 1.506942 2.481670 17 C 7.239342 4.809245 4.825234 3.916771 4.664973 18 C 6.686729 4.391044 4.274911 3.672836 4.350955 19 C 10.358910 8.947571 8.922163 8.919692 9.277969 20 C 7.392119 5.362229 5.284755 4.937132 5.489379 21 C 8.368838 6.395430 6.521806 6.142933 6.775340 22 C 9.241313 7.469280 7.585909 7.340151 7.892922 23 C 9.242797 7.657939 7.619936 7.538553 7.942947 24 C 8.368293 6.821634 6.596019 6.599898 6.886232 25 C 7.400588 5.630719 5.344951 5.240322 5.575358 26 C 3.313265 2.515617 1.525463 2.537334 2.997960 27 C 3.739374 3.584010 2.536381 3.621035 3.662624 28 C 4.396827 4.719114 3.806072 4.763638 4.651820 29 C 4.696343 5.076620 4.348426 5.118540 5.091741 30 C 4.358713 4.386322 3.844263 4.417078 4.634063 31 C 3.668598 3.103785 2.557278 3.122684 3.614823 32 H 3.131499 4.464128 5.221922 6.638111 7.639216 33 H 1.080373 2.860538 3.598412 4.874904 5.922676 34 H 4.402954 2.664274 1.930553 2.481558 3.076715 35 H 4.909626 2.738039 2.163824 1.091717 2.153292 36 H 8.162216 5.770391 5.884772 4.952556 5.661483 37 H 8.609258 6.547675 6.810500 6.305246 7.047574 38 H 10.073084 8.327214 8.544905 8.268954 8.869982 39 H 8.618388 7.278162 6.937966 7.076278 7.229330 40 H 6.860560 5.149754 4.633864 4.619321 4.804926 41 H 4.035629 3.830580 2.733477 3.865118 3.816594 42 H 5.526368 6.123578 5.431235 6.168405 6.054531 43 H 4.998981 5.062663 4.689748 5.088637 5.344811 44 H 2.720009 1.089653 2.184922 2.812922 4.225004 45 H 3.297556 1.089277 2.176728 2.737806 4.183529 46 H 6.080230 4.222730 2.784159 2.169375 1.091283 47 H 6.848251 4.710692 3.511989 2.171192 1.091842 48 H 5.884077 4.244455 2.834373 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598327 2.533136 1.473560 4.226147 0.000000 21 C 4.717553 3.027118 2.500925 3.716497 1.399122 22 C 5.973050 4.402185 3.771720 2.451984 2.418995 23 C 6.320139 5.196309 4.265684 1.433957 2.792190 24 C 5.542436 4.933607 3.763201 2.452099 2.418956 25 C 4.161075 3.753899 2.487164 3.717337 1.398343 26 C 3.869692 6.254444 5.761816 10.288135 6.767204 27 C 4.877259 7.243173 6.561537 10.529914 7.377563 28 C 6.126794 8.530548 7.910203 11.865508 8.754875 29 C 6.576018 8.989355 8.553841 12.909684 9.549054 30 C 5.870180 8.219184 7.962882 12.722581 9.092999 31 C 4.531503 6.861750 6.611899 11.479017 7.764494 32 H 6.786239 7.985520 7.083686 8.881501 7.164891 33 H 5.739797 7.647146 7.230576 11.274427 8.085684 34 H 2.440167 4.189446 3.174844 7.094357 3.780339 35 H 2.120359 4.267170 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820201 2.742017 2.723897 4.581598 2.158321 38 H 6.858761 5.066108 4.644114 2.673000 3.401445 39 H 6.184527 5.870670 4.631904 2.673274 3.401507 40 H 3.784647 4.022177 2.686877 4.590108 2.148096 41 H 4.899686 7.145388 6.290314 9.774551 6.919994 42 H 7.639168 10.054620 9.629361 13.927624 10.618843 43 H 6.510985 8.775606 8.659556 13.611220 9.864641 44 H 3.387409 5.160547 5.010299 9.858606 6.122781 45 H 2.569729 3.956303 3.547299 8.105668 4.479184 46 H 2.769324 4.791357 4.198135 8.597410 5.102158 47 H 2.685113 4.464703 4.392223 9.448132 5.588225 48 H 3.436938 5.698727 5.407189 10.257775 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031691 9.070653 9.025598 7.924989 6.718386 27 C 8.702118 9.608985 9.365621 8.151562 7.069275 28 C 10.082220 10.990388 10.724506 9.489486 8.430266 29 C 10.838919 11.846042 11.706388 10.526742 9.386992 30 C 10.316543 11.422579 11.444982 10.360279 9.132835 31 C 8.963049 10.091868 10.173766 9.140331 7.882236 32 H 7.933197 8.371766 8.094792 7.336725 6.840942 33 H 9.088295 10.046516 10.107278 9.217184 8.168651 34 H 5.104774 5.995519 5.839044 4.726575 3.538822 35 H 6.797032 8.065432 8.393812 7.543026 6.170835 36 H 2.929244 4.246306 5.260327 5.271301 4.275244 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263460 9.056081 8.681108 7.414139 6.432751 42 H 11.915627 12.912007 12.743964 11.543885 10.425592 43 H 11.040893 12.199011 12.304978 11.266944 10.007009 44 H 7.076653 8.228849 8.539786 7.771835 6.543367 45 H 5.409898 6.503020 6.797836 6.086159 4.904897 46 H 6.455268 7.445003 7.325354 6.172350 4.940669 47 H 6.782657 7.941585 8.097412 7.135872 5.821790 48 H 7.837336 8.942431 8.944961 7.838052 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383630 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625821 5.612848 6.429506 7.189270 7.200352 33 H 3.166054 3.689829 4.094492 4.083601 3.606112 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762729 4.037455 4.989204 5.046327 4.094286 36 H 7.309001 8.318834 9.600987 10.029791 9.215806 37 H 8.331449 9.142362 10.508239 11.151030 10.504494 38 H 10.045942 10.630030 12.013186 12.838810 12.368863 39 H 8.148918 8.191526 9.476901 10.606721 10.581644 40 H 5.904810 6.139049 7.477975 8.484382 8.322665 41 H 2.145776 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988215 4.920626 4.975774 4.040431 45 H 3.461014 4.488532 5.708026 6.129241 5.423526 46 H 3.319629 3.649038 4.727753 5.433455 5.217261 47 H 4.007837 4.724257 5.633813 5.956962 5.404925 48 H 2.671947 3.194775 3.927327 4.236440 3.850208 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434559 5.024649 4.982094 0.000000 35 H 2.827983 7.126645 4.779799 3.483583 0.000000 36 H 7.861036 8.796525 8.574242 5.230111 5.211526 37 H 9.129079 8.394332 9.261598 5.632553 6.806440 38 H 11.022720 9.124496 10.880966 7.017722 8.931504 39 H 9.437519 7.383187 9.493990 5.012676 8.081800 40 H 7.130645 6.480273 7.591211 2.756574 5.632981 41 H 3.363420 5.278892 4.253260 3.182827 4.521333 42 H 3.383811 7.967536 4.847945 6.933365 6.052494 43 H 2.132504 7.986097 4.103015 6.554082 4.562790 44 H 2.800212 5.158835 2.677558 3.644834 2.561066 45 H 4.099034 4.602620 3.783847 2.559398 3.028845 46 H 4.242152 7.415411 6.259519 2.653524 3.060121 47 H 4.428735 8.596351 6.840296 3.881585 2.514096 48 H 3.069367 7.887895 5.750519 3.754545 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708579 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744391 4.292329 4.950966 2.470188 0.000000 41 H 8.221337 8.814974 10.099488 7.351477 5.456562 42 H 11.091056 12.233283 13.909966 11.582850 9.502723 43 H 9.723376 11.145036 13.113426 11.541134 9.239210 44 H 6.056207 7.087226 9.032665 8.286720 6.107766 45 H 4.864770 5.513170 7.318836 6.656013 4.598768 46 H 5.798898 6.885428 8.468955 6.399636 4.061935 47 H 5.351656 6.963026 8.869676 7.555581 5.164577 48 H 6.691884 8.110848 9.929639 8.105705 5.719931 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974888 4.514116 0.000000 45 H 4.571359 7.187005 6.069623 1.770110 0.000000 46 H 3.490850 6.387154 6.050610 4.763282 4.411686 47 H 4.893549 6.870051 5.983098 4.908914 4.829181 48 H 3.558006 5.131485 4.544755 4.417725 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4489663147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000022 -0.000013 0.000016 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2046 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3098 756. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000164 0.000000752 0.000000202 2 9 0.000000583 0.000001045 0.000000707 3 9 -0.000000315 0.000000375 -0.000000124 4 8 -0.000000083 -0.000000221 0.000000136 5 7 0.000000944 0.000000169 0.000000115 6 7 0.000000787 -0.000000587 0.000000283 7 7 0.000000906 -0.000000416 0.000000341 8 7 -0.000000139 0.000000028 0.000000191 9 7 -0.000000427 -0.000002114 -0.000001120 10 6 0.000000927 -0.000001083 0.000000466 11 6 0.000001017 -0.000000026 0.000000579 12 6 0.000000120 -0.000000252 0.000000421 13 6 0.000000212 0.000000680 0.000000032 14 6 -0.000000296 0.000000539 0.000000330 15 6 -0.000000468 0.000000995 0.000000016 16 6 -0.000000517 0.000000479 -0.000000222 17 6 -0.000000190 0.000000315 0.000000024 18 6 -0.000000123 -0.000000122 -0.000000288 19 6 -0.000000501 -0.000001797 -0.000000977 20 6 -0.000000193 -0.000000487 -0.000000205 21 6 -0.000000174 -0.000000718 -0.000000377 22 6 0.000000058 -0.000001154 -0.000000482 23 6 -0.000000457 -0.000001276 -0.000000789 24 6 -0.000000444 -0.000001242 -0.000000692 25 6 -0.000000314 -0.000000760 -0.000000614 26 6 -0.000000303 0.000000553 0.000000268 27 6 -0.000000040 0.000000403 -0.000000108 28 6 -0.000000167 0.000000544 0.000000263 29 6 -0.000000133 0.000000986 0.000000263 30 6 0.000000239 0.000001143 0.000000543 31 6 -0.000000018 0.000000961 0.000000672 32 1 0.000001033 -0.000001085 0.000000151 33 1 0.000000931 0.000000144 0.000000682 34 1 -0.000000206 -0.000000122 -0.000000335 35 1 -0.000000050 0.000001000 0.000000290 36 1 0.000000023 0.000000304 0.000000069 37 1 0.000000122 -0.000000486 -0.000000170 38 1 -0.000000012 -0.000001202 -0.000000517 39 1 -0.000000685 -0.000001396 -0.000000941 40 1 -0.000000608 -0.000000661 -0.000000550 41 1 -0.000000300 0.000000087 -0.000000214 42 1 -0.000000087 0.000001114 0.000000409 43 1 0.000000297 0.000001426 0.000000741 44 1 0.000000638 0.000000511 0.000000536 45 1 0.000000538 0.000000069 0.000000362 46 1 -0.000000814 0.000000499 -0.000000297 47 1 -0.000000809 0.000001044 -0.000000070 48 1 -0.000000667 0.000001041 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000089 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 51 102 140 DE= 1.86D-11 DEPred=-6.68D-11 R=-2.79D-01 Trust test=-2.79D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00325 0.00375 0.00515 0.00615 Eigenvalues --- 0.00853 0.01023 0.01313 0.01559 0.01667 Eigenvalues --- 0.01853 0.01988 0.02125 0.02128 0.02140 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02243 0.02248 0.02265 0.02277 0.02291 Eigenvalues --- 0.02300 0.02312 0.02333 0.02355 0.02476 Eigenvalues --- 0.02533 0.02931 0.03029 0.03459 0.04417 Eigenvalues --- 0.04895 0.05029 0.05238 0.05518 0.05562 Eigenvalues --- 0.05625 0.05971 0.06761 0.07203 0.07377 Eigenvalues --- 0.07658 0.08536 0.08732 0.09637 0.12856 Eigenvalues --- 0.15294 0.15832 0.15882 0.15977 0.15984 Eigenvalues --- 0.15999 0.16002 0.16004 0.16011 0.16023 Eigenvalues --- 0.16041 0.16113 0.16317 0.17520 0.17786 Eigenvalues --- 0.19199 0.19718 0.21571 0.22023 0.22352 Eigenvalues --- 0.22879 0.23190 0.23447 0.23501 0.23716 Eigenvalues --- 0.24177 0.24599 0.24980 0.25004 0.25075 Eigenvalues --- 0.25305 0.25770 0.25917 0.26982 0.28000 Eigenvalues --- 0.28481 0.29572 0.29777 0.30629 0.31655 Eigenvalues --- 0.33186 0.33921 0.34471 0.34590 0.34716 Eigenvalues --- 0.34761 0.35075 0.35202 0.35440 0.35510 Eigenvalues --- 0.35547 0.35582 0.35610 0.35671 0.35745 Eigenvalues --- 0.36000 0.36094 0.36249 0.36630 0.37912 Eigenvalues --- 0.40265 0.40804 0.41226 0.42815 0.42994 Eigenvalues --- 0.43622 0.45475 0.46118 0.46364 0.47065 Eigenvalues --- 0.47229 0.47462 0.47675 0.48202 0.48407 Eigenvalues --- 0.48781 0.50290 0.51310 0.51648 0.52548 Eigenvalues --- 0.52889 0.54016 0.55904 0.57723 0.60395 Eigenvalues --- 0.67295 0.70301 1.30983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.67167040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76491525D-03 Quartic linear search produced a step of -0.68307. Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 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1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 -0.00000 0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 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0.00001 1.00825 D46 3.13812 0.00000 0.00001 0.00000 0.00001 3.13813 D47 -1.07962 0.00000 0.00001 0.00000 0.00001 -1.07961 D48 -0.00996 -0.00000 0.00000 0.00000 0.00000 -0.00995 D49 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D50 2.06770 0.00000 0.00000 0.00000 0.00000 2.06771 D51 -1.05847 0.00000 0.00000 0.00000 0.00000 -1.05847 D52 -2.10662 -0.00000 0.00000 0.00000 0.00000 -2.10662 D53 1.05039 -0.00000 0.00000 0.00000 0.00001 1.05039 D54 1.00372 -0.00000 0.00000 0.00001 0.00001 1.00374 D55 3.09775 -0.00000 0.00000 0.00001 0.00001 3.09776 D56 -1.09494 -0.00000 0.00000 0.00001 0.00001 -1.09493 D57 -1.14028 0.00000 0.00001 0.00001 0.00002 -1.14026 D58 0.95375 0.00000 0.00001 0.00001 0.00002 0.95377 D59 3.04424 0.00000 0.00000 0.00001 0.00002 3.04426 D60 3.08035 -0.00000 0.00000 0.00001 0.00001 3.08036 D61 -1.10881 -0.00000 0.00000 0.00001 0.00001 -1.10879 D62 0.98169 -0.00000 0.00000 0.00001 0.00001 0.98170 D63 2.38685 -0.00000 -0.00002 -0.00001 -0.00003 2.38681 D64 -0.78613 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-0.00000 -0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01496 0.00000 0.00000 -0.00000 0.00000 0.01496 D103 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.240283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926456 6.673803 2 9 0 -1.988851 10.819394 2.821665 3 9 0 2.368156 9.375477 -0.054387 4 8 0 1.084424 8.418285 4.470444 5 7 0 1.125773 11.197775 5.089099 6 7 0 2.143740 10.918715 5.934757 7 7 0 2.701413 12.623975 4.566397 8 7 0 -0.492431 7.381503 6.490012 9 7 0 3.769451 4.254618 11.989867 10 6 0 3.060352 11.797218 5.582681 11 6 0 1.479428 12.213742 4.284215 12 6 0 -0.101780 10.427974 5.116084 13 6 0 -0.055045 9.191353 4.179928 14 6 0 -1.351262 8.339413 4.374024 15 6 0 -1.369212 7.118133 3.444053 16 6 0 -1.478475 7.879650 5.803467 17 6 0 -2.193898 7.228585 8.034232 18 6 0 -0.874594 7.012634 7.765508 19 6 0 2.985441 4.722378 11.278438 20 6 0 0.120965 6.429654 8.682228 21 6 0 -0.114472 6.371223 10.060160 22 6 0 0.818238 5.809905 10.914101 23 6 0 2.013882 5.301684 10.397125 24 6 0 2.264361 5.361642 9.023626 25 6 0 1.322391 5.922136 8.177882 26 6 0 0.070076 9.649269 2.730206 27 6 0 1.179244 9.294624 1.966538 28 6 0 1.283836 9.733943 0.658681 29 6 0 0.321194 10.524492 0.058036 30 6 0 -0.790606 10.885530 0.808421 31 6 0 -0.892529 10.445715 2.114774 32 1 0 4.019147 11.848661 6.079438 33 1 0 0.823839 12.619202 3.527239 34 1 0 0.912130 7.972874 5.323134 35 1 0 -2.207677 8.975044 4.140847 36 1 0 -2.744169 7.002771 8.934837 37 1 0 -1.027538 6.781998 10.475311 38 1 0 0.628914 5.770721 11.980352 39 1 0 3.191586 4.967398 8.624410 40 1 0 1.511101 5.963235 7.112422 41 1 0 1.954129 8.677051 2.399306 42 1 0 0.441631 10.846917 -0.968930 43 1 0 -1.578962 11.502551 0.394460 44 1 0 -0.929822 11.080978 4.841718 45 1 0 -0.239752 10.104727 6.147103 46 1 0 -0.487233 6.499169 3.616957 47 1 0 -2.260327 6.514489 3.627482 48 1 0 -1.377444 7.428128 2.397816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917998 0.000000 3 F 8.714980 5.416649 0.000000 4 O 4.647683 4.234244 4.799821 0.000000 5 N 5.482222 3.871086 5.596404 2.847807 0.000000 6 N 5.977730 5.174893 6.188845 3.085208 1.352505 7 N 7.665830 5.319697 5.658220 4.506849 2.188586 8 N 2.551354 5.245488 7.415393 2.764063 4.375508 9 N 9.341984 12.661369 13.162480 9.004844 10.139875 10 C 7.255102 5.837277 6.174180 4.069219 2.084599 11 C 6.630286 4.014003 5.260138 3.820497 1.343540 12 C 4.117938 2.996432 5.825986 2.421318 1.449209 13 C 4.045213 2.869670 4.882134 1.407275 2.499330 14 C 2.847137 2.994436 5.875229 2.438870 3.849320 15 C 3.697737 3.804032 5.594873 2.960440 5.057134 16 C 1.734535 4.218261 7.165789 2.938628 4.278128 17 C 1.718370 6.332993 9.531382 4.986318 5.953863 18 C 2.540022 6.338341 8.789153 4.083020 5.355374 19 C 8.187359 11.551372 12.266429 7.976363 9.148609 20 C 3.984786 7.620193 9.489794 4.756263 6.054353 21 C 4.699644 8.700307 10.839421 6.072293 7.038839 22 C 6.072253 9.922814 11.637151 6.956667 7.940678 23 C 6.758154 10.190907 11.222986 6.760373 7.982967 24 C 6.291547 9.291996 9.926327 5.609526 7.130031 25 C 4.977344 7.977251 8.988295 4.475767 6.116503 26 C 5.273665 2.369966 3.620786 2.360646 3.012763 27 C 6.427589 3.618425 2.346101 2.654525 3.657216 28 C 7.590321 4.070281 1.346371 4.037357 4.668660 29 C 7.836047 3.613990 2.350091 4.948532 5.139285 30 C 6.924164 2.343783 3.605895 4.797234 4.700448 31 C 5.610802 1.356928 4.059894 3.683476 3.672294 32 H 8.043552 6.911477 6.816614 4.792592 3.126666 33 H 6.810112 3.412971 5.072939 4.313379 2.133313 34 H 4.118314 4.772391 5.745001 0.977321 3.240432 35 H 2.847628 2.278103 6.220819 3.355078 4.117232 36 H 2.453610 7.246239 10.609983 6.049183 6.882165 37 H 4.423349 8.706491 11.363600 6.572385 7.290206 38 H 6.768852 10.780693 12.682830 7.975952 8.785736 39 H 7.115208 9.734199 9.768864 5.796912 7.455441 40 H 4.919322 7.364953 7.983802 3.631718 5.625186 41 H 6.569765 4.507229 2.584536 2.261185 3.778255 42 H 8.867646 4.502956 2.590950 5.991512 6.106624 43 H 7.360452 2.554612 4.506179 5.763677 5.426612 44 H 4.183667 2.295775 6.144692 3.359310 2.073718 45 H 3.538495 3.824740 6.766940 2.721895 2.044207 46 H 4.193563 4.642380 5.468561 2.623272 5.181301 47 H 3.433504 4.388080 6.569952 3.939846 5.961137 48 H 4.592881 3.471909 4.882109 3.367045 5.264915 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446299 6.433075 0.000000 9 N 9.149725 11.238094 7.628201 0.000000 10 C 1.317537 1.358380 5.739692 9.921980 0.000000 11 C 2.200613 1.319532 5.666066 11.312335 2.087780 12 C 2.439962 3.603120 3.364710 10.017267 3.477301 13 C 3.301191 4.419312 2.967044 9.999663 4.296970 14 C 4.615596 5.900733 2.476406 10.045313 5.734074 15 C 5.743593 6.938584 3.180562 10.374802 6.788859 16 C 4.730073 6.442859 1.300684 8.885557 5.999753 17 C 6.069592 8.068469 2.302822 7.749391 7.381711 18 C 5.264927 7.383041 1.381667 6.857042 6.568164 19 C 8.225446 10.371470 6.488109 1.157412 9.082985 20 C 5.638428 7.872000 2.467404 5.383559 6.859879 21 C 6.542030 8.786783 3.729541 4.825831 7.718080 22 C 7.256084 9.501118 4.874457 3.505118 8.324605 23 C 7.174999 9.385416 5.086529 2.591370 8.152664 24 C 6.358987 8.532256 4.254285 3.505622 7.341005 25 C 5.538233 7.736871 2.876150 4.827001 6.653734 26 C 4.022527 4.375432 4.426660 11.337061 4.657472 27 C 4.394848 4.490083 5.188096 11.514250 4.783099 28 C 5.475409 5.062811 6.534027 12.829538 5.626623 29 C 6.165464 5.513492 7.204907 13.912957 6.296389 30 C 5.906845 5.416528 6.681886 13.776351 6.201178 31 C 4.902543 4.865356 5.356509 12.553135 5.429383 32 H 2.098305 2.151006 6.362265 9.626267 1.081065 33 H 3.229542 2.145963 6.159877 12.258016 3.146821 34 H 3.250988 5.040528 1.919405 8.150770 4.394068 35 H 5.092229 6.131473 3.316627 10.936891 6.147819 36 H 6.944548 8.963011 3.345285 7.701481 8.241125 37 H 6.912746 9.107636 4.065508 5.629621 8.111788 38 H 8.083672 10.306749 5.830598 3.487353 9.119252 39 H 6.614407 8.679338 4.894439 3.488307 7.477686 40 H 5.132631 7.229422 2.532393 5.639946 6.227010 41 H 4.190516 4.564310 4.939431 10.715977 4.592717 42 H 7.110782 6.237338 8.277522 14.915200 7.119296 43 H 6.700319 6.081469 7.437698 14.683035 6.966182 44 H 3.266167 3.955061 4.073610 10.944331 4.121105 45 H 2.527588 4.182785 2.756336 9.188872 3.751504 46 H 5.641507 6.970089 3.005492 9.657276 6.672237 47 H 6.642028 7.926301 3.474370 10.554370 7.748526 48 H 6.090393 6.952456 4.187062 11.338833 6.994737 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544395 1.563218 0.000000 15 C 5.897953 3.918816 2.562574 1.535153 0.000000 16 C 5.462753 2.976867 2.526380 1.506942 2.481670 17 C 7.239319 4.809223 4.825226 3.916771 4.664981 18 C 6.686729 4.391040 4.274910 3.672835 4.350948 19 C 10.358946 8.947589 8.922171 8.919689 9.277943 20 C 7.392132 5.362234 5.284758 4.937130 5.489364 21 C 8.368817 6.395410 6.521794 6.142928 6.775332 22 C 9.241303 7.469270 7.585901 7.340146 7.892909 23 C 9.242827 7.657954 7.619942 7.538550 7.942923 24 C 8.368358 6.821673 6.596040 6.599897 6.886200 25 C 7.400649 5.630759 5.344974 5.240323 5.575328 26 C 3.313267 2.515617 1.525463 2.537333 2.997962 27 C 3.739383 3.584012 2.536381 3.621032 3.662621 28 C 4.396835 4.719116 3.806072 4.763636 4.651819 29 C 4.696345 5.076620 4.348426 5.118538 5.091745 30 C 4.358709 4.386320 3.844262 4.417078 4.634072 31 C 3.668593 3.103782 2.557277 3.122684 3.614832 32 H 3.131498 4.464129 5.221922 6.638113 7.639212 33 H 1.080374 2.860538 3.598415 4.874905 5.922681 34 H 4.402969 2.664282 1.930553 2.481552 3.076694 35 H 4.909630 2.738046 2.163825 1.091717 2.153292 36 H 8.162185 5.770364 5.884763 4.952556 5.661495 37 H 8.609204 6.547631 6.810475 6.305239 7.047575 38 H 10.073054 8.327190 8.544890 8.268948 8.869974 39 H 8.618484 7.278221 6.937999 7.076279 7.229290 40 H 6.860656 5.149819 4.633905 4.619325 4.804885 41 H 4.035642 3.830585 2.733478 3.865116 3.816585 42 H 5.526370 6.123578 5.431235 6.168403 6.054535 43 H 4.998974 5.062660 4.689748 5.088637 5.344824 44 H 2.720009 1.089653 2.184922 2.812922 4.225006 45 H 3.297556 1.089277 2.176729 2.737809 4.183528 46 H 6.080241 4.222731 2.784165 2.169376 1.091283 47 H 6.848251 4.710692 3.511988 2.171191 1.091842 48 H 5.884073 4.244452 2.834365 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542437 4.933604 3.763201 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254437 5.761815 10.288142 6.767206 27 C 4.877259 7.243170 6.561538 10.529922 7.377567 28 C 6.126793 8.530545 7.910204 11.865516 8.754879 29 C 6.576016 8.989349 8.553840 12.909692 9.549056 30 C 5.870177 8.219174 7.962879 12.722587 9.092999 31 C 4.531499 6.861740 6.611895 11.479023 7.764494 32 H 6.786241 7.985503 7.083692 8.881557 7.164913 33 H 5.739792 7.647122 7.230574 11.274459 8.085694 34 H 2.440165 4.189443 3.174844 7.094363 3.780342 35 H 2.120360 4.267171 4.332012 9.797899 5.703133 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.673000 3.401445 39 H 6.184529 5.870666 4.631903 2.673274 3.401507 40 H 3.784650 4.022171 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290317 9.774560 6.920000 42 H 7.639165 10.054614 9.629360 13.927632 10.618846 43 H 6.510981 8.775594 8.659552 13.611227 9.864641 44 H 3.387400 5.160520 5.010291 9.858622 6.122784 45 H 2.569726 3.956278 3.547295 8.105686 4.479189 46 H 2.769317 4.791353 4.198114 8.597368 5.102127 47 H 2.685120 4.464727 4.392227 9.448114 5.588221 48 H 3.436938 5.698736 5.407181 10.257743 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070645 9.025604 7.925009 6.718407 27 C 8.702109 9.608979 9.365628 8.151584 7.069297 28 C 10.082210 10.990382 10.724513 9.489507 8.430287 29 C 10.838909 11.846034 11.706395 10.526762 9.387011 30 C 10.316531 11.422571 11.444988 10.360298 9.132853 31 C 8.963037 10.091859 10.173771 9.140350 7.882254 32 H 7.933176 8.371760 8.094839 7.336821 6.841028 33 H 9.088274 10.046506 10.107304 9.217242 8.168704 34 H 5.104764 5.995512 5.839050 4.726596 3.538846 35 H 6.797033 8.065434 8.393816 7.543032 6.170841 36 H 2.929251 4.246311 5.260326 5.271296 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056076 8.681117 7.414162 6.432775 42 H 11.915616 12.912000 12.743970 11.543905 10.425611 43 H 11.040880 12.199002 12.304982 11.266961 10.007025 44 H 7.076632 8.228837 8.539799 7.771870 6.543401 45 H 5.409877 6.503008 6.797851 6.086200 4.904939 46 H 6.455245 7.444974 7.325314 6.172301 4.940622 47 H 6.782667 7.941588 8.097396 7.135841 5.821761 48 H 7.837325 8.942414 8.944932 7.838014 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625819 5.612851 6.429507 7.189267 7.200345 33 H 3.166057 3.689839 4.094501 4.083605 3.606109 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762725 4.037448 4.989195 5.046318 4.094279 36 H 7.308992 8.318831 9.600983 10.029784 9.215794 37 H 8.331425 9.142340 10.508218 11.151007 10.504469 38 H 10.045926 10.630016 12.013171 12.838795 12.368847 39 H 8.148950 8.191560 9.476935 10.606753 10.581674 40 H 5.904847 6.139088 7.478011 8.484415 8.322696 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988217 4.920628 4.975774 4.040429 45 H 3.461014 4.488534 5.708027 6.129241 5.423525 46 H 3.319646 3.649054 4.727774 5.433480 5.217286 47 H 4.007833 4.724250 5.633804 5.956956 5.404923 48 H 2.671940 3.194755 3.927312 4.236439 3.850219 31 32 33 34 35 31 C 0.000000 32 H 6.466172 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434558 5.024667 4.982107 0.000000 35 H 2.827978 7.126651 4.779800 3.483581 0.000000 36 H 7.861023 8.796499 8.574210 5.230107 5.211527 37 H 9.129054 8.394272 9.261546 5.632533 6.806438 38 H 11.022704 9.124463 10.880938 7.017710 8.931504 39 H 9.437548 7.383327 9.494076 5.012707 8.081807 40 H 7.130677 6.480401 7.591295 2.756623 5.632988 41 H 3.363420 5.278900 4.253274 3.182829 4.521327 42 H 3.383811 7.967534 4.847949 6.933365 6.052484 43 H 2.132504 7.986087 4.103007 6.554082 4.562784 44 H 2.800210 5.158835 2.677557 3.644839 2.561072 45 H 4.099033 4.602619 3.783846 2.559405 3.028857 46 H 4.242175 7.415412 6.259533 2.653499 3.060122 47 H 4.428735 8.596353 6.840296 3.881572 2.514089 48 H 3.069379 7.887880 5.750521 3.754515 2.473943 36 37 38 39 40 36 H 0.000000 37 H 2.317029 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814954 10.099476 7.351513 5.456605 42 H 11.091049 12.233260 13.909951 11.582882 9.502755 43 H 9.723362 11.145010 13.113409 11.541163 9.239238 44 H 6.056174 7.087181 9.032640 8.286774 6.107822 45 H 4.864740 5.513122 7.318811 6.656071 4.598835 46 H 5.798898 6.885414 8.468931 6.399579 4.061876 47 H 5.351685 6.963051 8.869687 7.555537 5.164528 48 H 6.691898 8.110847 9.929626 8.105659 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974889 4.514113 0.000000 45 H 4.571363 7.187006 6.069621 1.770110 0.000000 46 H 3.490859 6.387179 6.050636 4.763286 4.411681 47 H 4.893540 6.870044 5.983098 4.908914 4.829185 48 H 3.557976 5.131484 4.544774 4.417730 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724516 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4488011624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000023 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2838 2415. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000028 0.000000539 0.000000217 2 9 0.000000327 0.000001104 0.000000692 3 9 -0.000000420 0.000000410 -0.000000048 4 8 -0.000000120 -0.000000106 -0.000000045 5 7 0.000000608 -0.000000018 0.000000568 6 7 0.000000768 -0.000000607 0.000000126 7 7 0.000001009 -0.000000534 0.000000569 8 7 -0.000000214 0.000000003 -0.000000218 9 7 -0.000000483 -0.000002110 -0.000001145 10 6 0.000001008 -0.000000742 0.000000302 11 6 0.000001041 -0.000000205 0.000000336 12 6 0.000000511 0.000000177 0.000000322 13 6 0.000000045 0.000000270 0.000000155 14 6 -0.000000192 0.000000641 0.000000138 15 6 -0.000000721 0.000000792 -0.000000074 16 6 -0.000000240 0.000000542 0.000000052 17 6 -0.000000110 0.000000394 0.000000147 18 6 -0.000000199 -0.000000062 -0.000000152 19 6 -0.000000391 -0.000001804 -0.000000945 20 6 -0.000000220 -0.000000503 -0.000000258 21 6 -0.000000188 -0.000000793 -0.000000323 22 6 -0.000000166 -0.000001056 -0.000000504 23 6 -0.000000334 -0.000001353 -0.000000760 24 6 -0.000000477 -0.000001224 -0.000000798 25 6 -0.000000338 -0.000000645 -0.000000603 26 6 -0.000000008 0.000000595 0.000000257 27 6 -0.000000159 0.000000369 -0.000000002 28 6 -0.000000130 0.000000556 0.000000048 29 6 -0.000000084 0.000000974 0.000000395 30 6 0.000000167 0.000001130 0.000000522 31 6 0.000000166 0.000000939 0.000000442 32 1 0.000001004 -0.000001157 0.000000166 33 1 0.000000902 0.000000219 0.000000684 34 1 -0.000000100 -0.000000060 -0.000000192 35 1 0.000000053 0.000001040 0.000000445 36 1 -0.000000006 0.000000278 0.000000081 37 1 0.000000089 -0.000000498 -0.000000169 38 1 -0.000000043 -0.000001235 -0.000000507 39 1 -0.000000644 -0.000001361 -0.000000950 40 1 -0.000000555 -0.000000632 -0.000000591 41 1 -0.000000286 0.000000072 -0.000000141 42 1 -0.000000059 0.000001105 0.000000404 43 1 0.000000285 0.000001437 0.000000753 44 1 0.000000665 0.000000487 0.000000633 45 1 0.000000498 -0.000000015 0.000000332 46 1 -0.000000785 0.000000576 -0.000000321 47 1 -0.000000760 0.000001051 -0.000000030 48 1 -0.000000686 0.000001022 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000038 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 141 DE= -3.09D-11 DEPred=-1.24D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00325 0.00375 0.00515 0.00615 Eigenvalues --- 0.00853 0.01023 0.01313 0.01559 0.01667 Eigenvalues --- 0.01853 0.01988 0.02125 0.02128 0.02140 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02243 0.02248 0.02265 0.02277 0.02291 Eigenvalues --- 0.02300 0.02312 0.02333 0.02355 0.02476 Eigenvalues --- 0.02533 0.02931 0.03029 0.03459 0.04417 Eigenvalues --- 0.04895 0.05029 0.05238 0.05518 0.05562 Eigenvalues --- 0.05625 0.05971 0.06761 0.07203 0.07377 Eigenvalues --- 0.07658 0.08536 0.08732 0.09637 0.12856 Eigenvalues --- 0.15294 0.15832 0.15882 0.15977 0.15984 Eigenvalues --- 0.15999 0.16002 0.16004 0.16011 0.16023 Eigenvalues --- 0.16041 0.16113 0.16317 0.17520 0.17786 Eigenvalues --- 0.19199 0.19718 0.21571 0.22023 0.22352 Eigenvalues --- 0.22879 0.23190 0.23447 0.23501 0.23716 Eigenvalues --- 0.24177 0.24599 0.24980 0.25004 0.25075 Eigenvalues --- 0.25305 0.25770 0.25917 0.26982 0.28000 Eigenvalues --- 0.28481 0.29572 0.29777 0.30629 0.31655 Eigenvalues --- 0.33186 0.33921 0.34471 0.34590 0.34716 Eigenvalues --- 0.34761 0.35075 0.35202 0.35440 0.35510 Eigenvalues --- 0.35547 0.35582 0.35610 0.35671 0.35745 Eigenvalues --- 0.36000 0.36094 0.36249 0.36630 0.37912 Eigenvalues --- 0.40265 0.40804 0.41226 0.42815 0.42994 Eigenvalues --- 0.43622 0.45475 0.46118 0.46364 0.47065 Eigenvalues --- 0.47229 0.47462 0.47675 0.48202 0.48407 Eigenvalues --- 0.48781 0.50290 0.51310 0.51648 0.52548 Eigenvalues --- 0.52889 0.54016 0.55904 0.57723 0.60395 Eigenvalues --- 0.67295 0.70301 1.30983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.61338987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76491537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 -0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 -0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15740 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 -0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 -0.00000 0.00000 -0.00001 -0.00001 1.27169 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 -0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 0.00000 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0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.330525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978133 7.926426 6.673793 2 9 0 -1.988849 10.819401 2.821670 3 9 0 2.368151 9.375475 -0.054390 4 8 0 1.084417 8.418271 4.470436 5 7 0 1.125784 11.197757 5.089104 6 7 0 2.143750 10.918686 5.934761 7 7 0 2.701435 12.623948 4.566408 8 7 0 -0.492435 7.381504 6.490009 9 7 0 3.769467 4.254665 11.989876 10 6 0 3.060368 11.797185 5.582688 11 6 0 1.479448 12.213724 4.284223 12 6 0 -0.101774 10.427965 5.116087 13 6 0 -0.055049 9.191346 4.179926 14 6 0 -1.351271 8.339415 4.374022 15 6 0 -1.369239 7.118142 3.444042 16 6 0 -1.478483 7.879643 5.803463 17 6 0 -2.193906 7.228561 8.034223 18 6 0 -0.874599 7.012627 7.765503 19 6 0 2.985453 4.722416 11.278444 20 6 0 0.120965 6.429658 8.682226 21 6 0 -0.114484 6.371207 10.060155 22 6 0 0.818230 5.809900 10.914098 23 6 0 2.013890 5.301711 10.397128 24 6 0 2.264380 5.361688 9.023632 25 6 0 1.322406 5.922171 8.177886 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179239 9.294620 1.966536 28 6 0 1.283832 9.733943 0.658680 29 6 0 0.321194 10.524499 0.058039 30 6 0 -0.790604 10.885540 0.808425 31 6 0 -0.892529 10.445720 2.114777 32 1 0 4.019164 11.848619 6.079446 33 1 0 0.823861 12.619191 3.527249 34 1 0 0.912126 7.972866 5.323130 35 1 0 -2.207682 8.975056 4.140856 36 1 0 -2.744178 7.002739 8.934825 37 1 0 -1.027563 6.781958 10.475302 38 1 0 0.628897 5.770701 11.980348 39 1 0 3.191618 4.967468 8.624420 40 1 0 1.511125 5.963285 7.112427 41 1 0 1.954121 8.677042 2.399301 42 1 0 0.441633 10.846927 -0.968926 43 1 0 -1.578957 11.502566 0.394467 44 1 0 -0.929810 11.080976 4.841723 45 1 0 -0.239749 10.104715 6.147104 46 1 0 -0.487259 6.499175 3.616929 47 1 0 -2.260353 6.514500 3.627479 48 1 0 -1.377485 7.428145 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918012 0.000000 3 F 8.714983 5.416650 0.000000 4 O 4.647688 4.234244 4.799819 0.000000 5 N 5.482242 3.871092 5.596402 2.847807 0.000000 6 N 5.977748 5.174899 6.188844 3.085208 1.352505 7 N 7.665851 5.319706 5.658218 4.506848 2.188586 8 N 2.551354 5.245485 7.415391 2.764059 4.375495 9 N 9.341984 12.661357 13.162473 9.004836 10.139833 10 C 7.255121 5.837284 6.174180 4.069219 2.084599 11 C 6.630308 4.014011 5.260134 3.820495 1.343540 12 C 4.117959 2.996435 5.825984 2.421318 1.449209 13 C 4.045221 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438871 3.849320 15 C 3.697723 3.804022 5.594877 2.960447 5.057136 16 C 1.734535 4.218263 7.165790 2.938628 4.278130 17 C 1.718370 6.333000 9.531383 4.986320 5.953871 18 C 2.540022 6.338342 8.789152 4.083019 5.355367 19 C 8.187359 11.551361 12.266423 7.976356 9.148570 20 C 3.984786 7.620189 9.489791 4.756259 6.054333 21 C 4.699643 8.700308 10.839424 6.072298 7.038835 22 C 6.072252 9.922812 11.637152 6.956669 7.940664 23 C 6.758154 10.190898 11.222980 6.760366 7.982933 24 C 6.291548 9.291983 9.926315 5.609511 7.129980 25 C 4.977346 7.977238 8.988284 4.475750 6.116456 26 C 5.273672 2.369967 3.620786 2.360645 3.012765 27 C 6.427594 3.618425 2.346101 2.654523 3.657215 28 C 7.590326 4.070281 1.346371 4.037356 4.668660 29 C 7.836054 3.613990 2.350091 4.948531 5.139286 30 C 6.924173 2.343784 3.605895 4.797233 4.700451 31 C 5.610812 1.356928 4.059894 3.683476 3.672298 32 H 8.043569 6.911484 6.816614 4.792592 3.126666 33 H 6.810135 3.412979 5.072935 4.313377 2.133313 34 H 4.118320 4.772392 5.745001 0.977321 3.240422 35 H 2.847628 2.278103 6.220825 3.355078 4.117229 36 H 2.453610 7.246248 10.609984 6.049185 6.882176 37 H 4.423347 8.706498 11.363609 6.572396 7.290220 38 H 6.768851 10.780694 12.682835 7.975958 8.785731 39 H 7.115209 9.734181 9.768846 5.796889 7.455375 40 H 4.919325 7.364936 7.983784 3.631688 5.625124 41 H 6.569767 4.507230 2.584536 2.261183 3.778252 42 H 8.867653 4.502956 2.590949 5.991510 6.106625 43 H 7.360463 2.554612 4.506179 5.763676 5.426616 44 H 4.183694 2.295779 6.144689 3.359310 2.073718 45 H 3.538516 3.824741 6.766938 2.721897 2.044207 46 H 4.193556 4.642367 5.468551 2.623275 5.181301 47 H 3.433477 4.388077 6.569961 3.939849 5.961138 48 H 4.592865 3.471893 4.882125 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433060 0.000000 9 N 9.149674 11.238036 7.628202 0.000000 10 C 1.317537 1.358380 5.739676 9.921919 0.000000 11 C 2.200613 1.319532 5.666053 11.312289 2.087780 12 C 2.439962 3.603119 3.364700 10.017240 3.477301 13 C 3.301192 4.419313 2.967039 9.999653 4.296971 14 C 4.615595 5.900734 2.476407 10.045315 5.734074 15 C 5.743597 6.938587 3.180576 10.374829 6.788863 16 C 4.730073 6.442860 1.300684 8.885558 5.999753 17 C 6.069598 8.068476 2.302822 7.749391 7.381717 18 C 5.264916 7.383031 1.381667 6.857042 6.568153 19 C 8.225397 10.371417 6.488109 1.157412 9.082929 20 C 5.638403 7.871976 2.467404 5.383559 6.859852 21 C 6.542023 8.786776 3.729543 4.825831 7.718072 22 C 7.256066 9.501099 4.874459 3.505118 8.324584 23 C 7.174956 9.385370 5.086530 2.591370 8.152615 24 C 6.358923 8.532191 4.254284 3.505622 7.340934 25 C 5.538174 7.736815 2.876148 4.827002 6.653672 26 C 4.022529 4.375435 4.426657 11.337051 4.657475 27 C 4.394848 4.490083 5.188094 11.514242 4.783099 28 C 5.475409 5.062812 6.534026 12.829530 5.626625 29 C 6.165465 5.513495 7.204905 13.912948 6.296392 30 C 5.906848 5.416534 6.681884 13.776341 6.201183 31 C 4.902547 4.865362 5.356506 12.553125 5.429389 32 H 2.098305 2.151006 6.362248 9.626196 1.081065 33 H 3.229542 2.145963 6.159866 12.257974 3.146822 34 H 3.250976 5.040517 1.919403 8.150762 4.394056 35 H 5.092225 6.131471 3.316625 10.936887 6.147816 36 H 6.944556 8.963022 3.345285 7.701481 8.241134 37 H 6.912760 9.107651 4.065510 5.629621 8.111803 38 H 8.083665 10.306741 5.830600 3.487353 9.119244 39 H 6.614324 8.679252 4.894438 3.488307 7.477592 40 H 5.132554 7.229349 2.532391 5.639946 6.226929 41 H 4.190514 4.564307 4.939428 10.715970 4.592715 42 H 7.110784 6.237341 8.277521 14.915191 7.119299 43 H 6.700323 6.081476 7.437696 14.683025 6.966189 44 H 3.266167 3.955060 4.073603 10.944305 4.121105 45 H 2.527589 4.182786 2.756323 9.188845 3.751505 46 H 5.641510 6.970088 3.005515 9.657317 6.672239 47 H 6.642027 7.926303 3.474379 10.554395 7.748527 48 H 6.090403 6.952466 4.187076 11.338865 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391213 1.551711 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897955 3.918817 2.562576 1.535153 0.000000 16 C 5.462755 2.976870 2.526381 1.506942 2.481670 17 C 7.239328 4.809233 4.825230 3.916772 4.664979 18 C 6.686722 4.391036 4.274908 3.672836 4.350957 19 C 10.358902 8.947564 8.922160 8.919692 9.277969 20 C 7.392112 5.362221 5.284752 4.937132 5.489380 21 C 8.368812 6.395410 6.521796 6.142931 6.775344 22 C 9.241288 7.469262 7.585900 7.340148 7.892925 23 C 9.242790 7.657932 7.619933 7.538552 7.942946 24 C 8.368304 6.821639 6.596024 6.599899 6.886229 25 C 7.400602 5.630727 5.344958 5.240324 5.575355 26 C 3.313268 2.515617 1.525463 2.537334 2.997962 27 C 3.739381 3.584011 2.536381 3.621034 3.662624 28 C 4.396833 4.719115 3.806072 4.763638 4.651821 29 C 4.696346 5.076620 4.348426 5.118540 5.091743 30 C 4.358713 4.386321 3.844262 4.417078 4.634067 31 C 3.668597 3.103783 2.557277 3.122684 3.614827 32 H 3.131499 4.464129 5.221923 6.638113 7.639217 33 H 1.080374 2.860538 3.598415 4.874906 5.922681 34 H 4.402959 2.664276 1.930553 2.481558 3.076711 35 H 4.909628 2.738041 2.163825 1.091717 2.153292 36 H 8.162198 5.770376 5.884767 4.952557 5.661491 37 H 8.609218 6.547644 6.810484 6.305242 7.047580 38 H 10.073049 8.327189 8.544892 8.268951 8.869987 39 H 8.618413 7.278177 6.937977 7.076281 7.229324 40 H 6.860592 5.149775 4.633880 4.619325 4.804919 41 H 4.035637 3.830582 2.733478 3.865118 3.816592 42 H 5.526370 6.123577 5.431235 6.168405 6.054534 43 H 4.998979 5.062661 4.689748 5.088637 5.344817 44 H 2.720009 1.089653 2.184922 2.812922 4.225004 45 H 3.297556 1.089277 2.176728 2.737806 4.183529 46 H 6.080237 4.222732 2.784162 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244455 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320139 5.196309 4.265684 1.433957 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254440 5.761814 10.288133 6.767202 27 C 4.877259 7.243172 6.561537 10.529914 7.377564 28 C 6.126794 8.530547 7.910203 11.865509 8.754876 29 C 6.576017 8.989352 8.553840 12.909684 9.549053 30 C 5.870179 8.219179 7.962879 12.722578 9.092996 31 C 4.531501 6.861745 6.611895 11.479014 7.764491 32 H 6.786240 7.985507 7.083679 8.881492 7.164883 33 H 5.739795 7.647132 7.230568 11.274420 8.085677 34 H 2.440168 4.189445 3.174843 7.094355 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644114 2.673000 3.401445 39 H 6.184529 5.870668 4.631904 2.673274 3.401507 40 H 3.784649 4.022174 2.686876 4.590108 2.148096 41 H 4.899687 7.145388 6.290315 9.774553 6.919996 42 H 7.639167 10.054617 9.629360 13.927624 10.618843 43 H 6.510984 8.775600 8.659553 13.611217 9.864638 44 H 3.387406 5.160533 5.010290 9.858598 6.122773 45 H 2.569727 3.956288 3.547289 8.105660 4.479175 46 H 2.769323 4.791360 4.198134 8.597407 5.102156 47 H 2.685115 4.464716 4.392230 9.448138 5.588232 48 H 3.436938 5.698733 5.407190 10.257773 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070644 9.025596 7.924995 6.718393 27 C 8.702111 9.608979 9.365621 8.151570 7.069284 28 C 10.082213 10.990382 10.724507 9.489495 8.430276 29 C 10.838911 11.846034 11.706388 10.526750 9.387000 30 C 10.316533 11.422570 11.444980 10.360285 9.132842 31 C 8.963038 10.091858 10.173763 9.140336 7.882241 32 H 7.933167 8.371736 8.094783 7.336741 6.840960 33 H 9.088271 10.046493 10.107271 9.217194 8.168662 34 H 5.104768 5.995513 5.839043 4.726581 3.538829 35 H 6.797030 8.065430 8.393812 7.543028 6.170838 36 H 2.929247 4.246308 5.260327 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263455 9.056077 8.681110 7.414148 6.432762 42 H 11.915619 12.912000 12.743964 11.543893 10.425601 43 H 11.040882 12.199000 12.304975 11.266948 10.007014 44 H 7.076632 8.228830 8.539778 7.771839 6.543373 45 H 5.409875 6.502999 6.797827 6.086164 4.904904 46 H 6.455269 7.445004 7.325351 6.172344 4.940663 47 H 6.782670 7.941596 8.097417 7.135871 5.821788 48 H 7.837338 8.942432 8.944959 7.838047 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625822 5.612853 6.429510 7.189271 7.200351 33 H 3.166058 3.689837 4.094499 4.083605 3.606113 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762728 4.037453 4.989202 5.046324 4.094283 36 H 7.308996 8.318833 9.600985 10.029788 9.215800 37 H 8.331434 9.142349 10.508226 11.151015 10.504477 38 H 10.045929 10.630019 12.013175 12.838798 12.368849 39 H 8.148929 8.191540 9.476916 10.606734 10.581656 40 H 5.904826 6.139067 7.477993 8.484398 8.322680 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988215 4.920626 4.975773 4.040429 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319636 3.649045 4.727761 5.433465 5.217271 47 H 4.007836 4.724256 5.633812 5.956961 5.404925 48 H 2.671946 3.194771 3.927324 4.236442 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108866 4.161424 0.000000 34 H 4.434559 5.024655 4.982099 0.000000 35 H 2.827982 7.126647 4.779800 3.483584 0.000000 36 H 7.861030 8.796507 8.574224 5.230110 5.211526 37 H 9.129062 8.394287 9.261560 5.632542 6.806435 38 H 11.022706 9.124452 10.880933 7.017714 8.931501 39 H 9.437529 7.383221 9.494013 5.012686 8.081803 40 H 7.130658 6.480314 7.591240 2.756593 5.632985 41 H 3.363420 5.278898 4.253269 3.182828 4.521331 42 H 3.383811 7.967538 4.847949 6.933365 6.052491 43 H 2.132504 7.986094 4.103013 6.554082 4.562788 44 H 2.800210 5.158835 2.677557 3.644836 2.561068 45 H 4.099033 4.602620 3.783846 2.559400 3.028848 46 H 4.242161 7.415415 6.259527 2.653519 3.060121 47 H 4.428736 8.596354 6.840298 3.881583 2.514093 48 H 3.069372 7.887893 5.750524 3.754537 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708584 2.455945 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814963 10.099480 7.351493 5.456582 42 H 11.091053 12.233268 13.909954 11.582864 9.502739 43 H 9.723369 11.145018 13.113411 11.541145 9.239223 44 H 6.056190 7.087195 9.032639 8.286733 6.107784 45 H 4.864752 5.513136 7.318809 6.656026 4.598788 46 H 5.798903 6.885432 8.468958 6.399627 4.061924 47 H 5.351671 6.963044 8.869691 7.555575 5.164567 48 H 6.691892 8.110852 9.929641 8.105698 5.719923 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974887 4.514113 0.000000 45 H 4.571361 7.187005 6.069621 1.770110 0.000000 46 H 3.490854 6.387164 6.050620 4.763284 4.411685 47 H 4.893547 6.870051 5.983099 4.908914 4.829182 48 H 3.557997 5.131487 4.544763 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492034660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000021 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3098 756. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000147 0.000000796 0.000000228 2 9 0.000000487 0.000001068 0.000000642 3 9 -0.000000310 0.000000385 -0.000000139 4 8 -0.000000155 -0.000000122 -0.000000063 5 7 0.000000821 0.000000007 0.000000107 6 7 0.000000882 -0.000000602 0.000000547 7 7 0.000000917 -0.000000552 0.000000257 8 7 -0.000000146 0.000000026 0.000000018 9 7 -0.000000544 -0.000002115 -0.000001216 10 6 0.000000801 -0.000000953 0.000000317 11 6 0.000001012 0.000000125 0.000000593 12 6 0.000000232 -0.000000177 0.000000342 13 6 0.000000102 0.000000517 0.000000065 14 6 -0.000000195 0.000000450 0.000000267 15 6 -0.000000579 0.000001009 -0.000000034 16 6 -0.000000376 0.000000582 -0.000000104 17 6 -0.000000092 0.000000365 -0.000000009 18 6 -0.000000165 -0.000000226 0.000000003 19 6 -0.000000229 -0.000001879 -0.000000769 20 6 -0.000000186 -0.000000479 -0.000000329 21 6 -0.000000076 -0.000000662 -0.000000405 22 6 -0.000000119 -0.000001068 -0.000000515 23 6 -0.000000530 -0.000001271 -0.000000833 24 6 -0.000000513 -0.000001205 -0.000000854 25 6 -0.000000410 -0.000000782 -0.000000551 26 6 -0.000000061 0.000000514 0.000000220 27 6 -0.000000141 0.000000412 0.000000006 28 6 -0.000000235 0.000000552 0.000000296 29 6 -0.000000035 0.000000973 0.000000235 30 6 0.000000153 0.000001151 0.000000532 31 6 0.000000074 0.000000910 0.000000698 32 1 0.000001011 -0.000001116 0.000000168 33 1 0.000000980 0.000000150 0.000000713 34 1 -0.000000232 -0.000000119 -0.000000196 35 1 -0.000000010 0.000001011 0.000000317 36 1 -0.000000020 0.000000275 0.000000081 37 1 0.000000106 -0.000000461 -0.000000136 38 1 -0.000000006 -0.000001196 -0.000000506 39 1 -0.000000666 -0.000001444 -0.000000948 40 1 -0.000000569 -0.000000685 -0.000000568 41 1 -0.000000319 0.000000121 -0.000000200 42 1 -0.000000089 0.000001108 0.000000390 43 1 0.000000252 0.000001431 0.000000721 44 1 0.000000657 0.000000501 0.000000574 45 1 0.000000578 0.000000080 0.000000369 46 1 -0.000000776 0.000000534 -0.000000263 47 1 -0.000000772 0.000001041 -0.000000071 48 1 -0.000000657 0.000001020 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000631 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 0.000000103 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 51 102 142 DE= 2.09D-11 DEPred=-1.33D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00281 0.00338 0.00396 0.00517 0.00748 Eigenvalues --- 0.00855 0.01045 0.01318 0.01581 0.01665 Eigenvalues --- 0.01855 0.01988 0.02125 0.02131 0.02150 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02290 Eigenvalues --- 0.02300 0.02320 0.02346 0.02357 0.02477 Eigenvalues --- 0.02532 0.02932 0.03038 0.03446 0.04410 Eigenvalues --- 0.04894 0.05064 0.05233 0.05503 0.05563 Eigenvalues --- 0.05623 0.05982 0.06765 0.07210 0.07377 Eigenvalues --- 0.07677 0.08525 0.08624 0.09634 0.12846 Eigenvalues --- 0.15296 0.15754 0.15848 0.15974 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16037 0.16100 0.16306 0.17501 0.17814 Eigenvalues --- 0.19199 0.19726 0.21521 0.22022 0.22250 Eigenvalues --- 0.22863 0.23131 0.23436 0.23510 0.23716 Eigenvalues --- 0.24172 0.24604 0.24981 0.25005 0.25074 Eigenvalues --- 0.25301 0.25770 0.25924 0.26811 0.27920 Eigenvalues --- 0.28443 0.29572 0.29767 0.30631 0.31620 Eigenvalues --- 0.33182 0.33797 0.34471 0.34585 0.34714 Eigenvalues --- 0.34761 0.35064 0.35161 0.35382 0.35509 Eigenvalues --- 0.35543 0.35578 0.35608 0.35639 0.35735 Eigenvalues --- 0.35992 0.36065 0.36150 0.36631 0.37911 Eigenvalues --- 0.40046 0.40742 0.41241 0.42803 0.42917 Eigenvalues --- 0.43608 0.45463 0.46118 0.46329 0.47064 Eigenvalues --- 0.47204 0.47460 0.47640 0.48132 0.48365 Eigenvalues --- 0.48730 0.50149 0.51246 0.51465 0.52485 Eigenvalues --- 0.52885 0.54004 0.55879 0.56778 0.60267 Eigenvalues --- 0.67075 0.69541 1.30966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.21489361D-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= 2.80930272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -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 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.905625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978116 7.926469 6.673806 2 9 0 -1.988858 10.819381 2.821657 3 9 0 2.368169 9.375490 -0.054380 4 8 0 1.084425 8.418288 4.470446 5 7 0 1.125761 11.197776 5.089105 6 7 0 2.143719 10.918723 5.934778 7 7 0 2.701406 12.623974 4.566412 8 7 0 -0.492431 7.381495 6.490006 9 7 0 3.769453 4.254606 11.989857 10 6 0 3.060334 11.797225 5.582706 11 6 0 1.479425 12.213737 4.284218 12 6 0 -0.101790 10.427972 5.116082 13 6 0 -0.055047 9.191351 4.179926 14 6 0 -1.351262 8.339407 4.374020 15 6 0 -1.369210 7.118129 3.444048 16 6 0 -1.478476 7.879646 5.803464 17 6 0 -2.193891 7.228603 8.034237 18 6 0 -0.874591 7.012638 7.765507 19 6 0 2.985443 4.722370 11.278430 20 6 0 0.120969 6.429656 8.682226 21 6 0 -0.114453 6.371253 10.060161 22 6 0 0.818257 5.809932 10.914100 23 6 0 2.013885 5.301680 10.397119 24 6 0 2.264348 5.361608 9.023615 25 6 0 1.322379 5.922107 8.177874 26 6 0 0.070077 9.649267 2.730205 27 6 0 1.179250 9.294629 1.966541 28 6 0 1.283844 9.733949 0.658685 29 6 0 0.321200 10.524494 0.058036 30 6 0 -0.790605 10.885525 0.808417 31 6 0 -0.892531 10.445709 2.114770 32 1 0 4.019123 11.848674 6.079474 33 1 0 0.823845 12.619191 3.527232 34 1 0 0.912129 7.972874 5.323134 35 1 0 -2.207678 8.975038 4.140843 36 1 0 -2.744158 7.002799 8.934847 37 1 0 -1.027506 6.782053 10.475315 38 1 0 0.628946 5.770771 11.980355 39 1 0 3.191561 4.967339 8.624395 40 1 0 1.511076 5.963184 7.112410 41 1 0 1.954137 8.677061 2.399311 42 1 0 0.441640 10.846920 -0.968929 43 1 0 -1.578963 11.502542 0.394453 44 1 0 -0.929831 11.080974 4.841712 45 1 0 -0.239767 10.104725 6.147100 46 1 0 -0.487226 6.499170 3.616946 47 1 0 -2.260320 6.514479 3.627481 48 1 0 -1.377450 7.428125 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917990 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647679 4.234243 4.799821 0.000000 5 N 5.482202 3.871092 5.596404 2.847806 0.000000 6 N 5.977704 5.174899 6.188857 3.085215 1.352506 7 N 7.665810 5.319709 5.658216 4.506843 2.188586 8 N 2.551354 5.245487 7.415392 2.764062 4.375508 9 N 9.341984 12.661370 13.162473 9.004841 10.139876 10 C 7.255076 5.837286 6.174190 4.069221 2.084599 11 C 6.630270 4.014013 5.260127 3.820490 1.343540 12 C 4.117921 2.996433 5.825984 2.421318 1.449210 13 C 4.045206 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875233 2.438871 3.849320 15 C 3.697747 3.804025 5.594880 2.960444 5.057135 16 C 1.734534 4.218258 7.165791 2.938627 4.278124 17 C 1.718370 6.332986 9.531382 4.986313 5.953842 18 C 2.540022 6.338338 8.789152 4.083016 5.355363 19 C 8.187359 11.551373 12.266423 7.976361 9.148608 20 C 3.984786 7.620191 9.489790 4.756258 6.054344 21 C 4.699645 8.700298 10.839409 6.072280 7.038811 22 C 6.072254 9.922807 11.637138 6.956655 7.940654 23 C 6.758154 10.190907 11.222979 6.760369 7.982964 24 C 6.291546 9.292004 9.926330 5.609533 7.130049 25 C 4.977343 7.977258 8.988300 4.475775 6.116521 26 C 5.273661 2.369966 3.620786 2.360646 3.012766 27 C 6.427589 3.618425 2.346101 2.654525 3.657217 28 C 7.590321 4.070281 1.346371 4.037358 4.668662 29 C 7.836047 3.613990 2.350091 4.948532 5.139288 30 C 6.924162 2.343784 3.605895 4.797233 4.700452 31 C 5.610798 1.356928 4.059894 3.683476 3.672299 32 H 8.043524 6.911487 6.816630 4.792596 3.126666 33 H 6.810101 3.412982 5.072916 4.313367 2.133313 34 H 4.118309 4.772390 5.745001 0.977321 3.240432 35 H 2.847626 2.278099 6.220823 3.355078 4.117230 36 H 2.453611 7.246231 10.609983 6.049176 6.882139 37 H 4.423351 8.706474 11.363582 6.572364 7.290160 38 H 6.768854 10.780682 12.682813 7.975935 8.785700 39 H 7.115206 9.734213 9.768874 5.796927 7.455477 40 H 4.919320 7.364967 7.983816 3.631741 5.625227 41 H 6.569765 4.507229 2.584536 2.261186 3.778254 42 H 8.867647 4.502956 2.590950 5.991512 6.106627 43 H 7.360449 2.554612 4.506179 5.763677 5.426617 44 H 4.183652 2.295776 6.144688 3.359310 2.073718 45 H 3.538471 3.824738 6.766939 2.721897 2.044206 46 H 4.193580 4.642370 5.468558 2.623273 5.181301 47 H 3.433518 4.388078 6.569962 3.939847 5.961138 48 H 4.592887 3.471899 4.882124 3.367056 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446296 6.433071 0.000000 9 N 9.149723 11.238086 7.628201 0.000000 10 C 1.317537 1.358380 5.739687 9.921972 0.000000 11 C 2.200613 1.319532 5.666065 11.312332 2.087780 12 C 2.439961 3.603120 3.364712 10.017272 3.477301 13 C 3.301196 4.419311 2.967044 9.999663 4.296973 14 C 4.615596 5.900733 2.476405 10.045312 5.734074 15 C 5.743599 6.938584 3.180561 10.374800 6.788863 16 C 4.730066 6.442853 1.300684 8.885558 5.999746 17 C 6.069562 8.068444 2.302822 7.749391 7.381680 18 C 5.264908 7.383025 1.381667 6.857042 6.568145 19 C 8.225442 10.371461 6.488109 1.157412 9.082976 20 C 5.638413 7.871986 2.467404 5.383559 6.859861 21 C 6.541989 8.786744 3.729540 4.825831 7.718035 22 C 7.256049 9.501083 4.874456 3.505118 8.324563 23 C 7.174992 9.385405 5.086529 2.591370 8.152652 24 C 6.359009 8.532271 4.254286 3.505622 7.341023 25 C 5.538253 7.736885 2.876152 4.827002 6.653751 26 C 4.022537 4.375435 4.426659 11.337059 4.657481 27 C 4.394859 4.490081 5.188096 11.514246 4.783107 28 C 5.475421 5.062811 6.534027 12.829533 5.626634 29 C 6.165475 5.513497 7.204906 13.912954 6.296402 30 C 5.906855 5.416537 6.681885 13.776350 6.201191 31 C 4.902552 4.865365 5.356508 12.553135 5.429394 32 H 2.098305 2.151006 6.362260 9.626257 1.081065 33 H 3.229542 2.145963 6.159876 12.258014 3.146822 34 H 3.250992 5.040523 1.919403 8.150768 4.394067 35 H 5.092226 6.131472 3.316627 10.936891 6.147817 36 H 6.944510 8.962980 3.345285 7.701480 8.241086 37 H 6.912683 9.107578 4.065504 5.629622 8.111721 38 H 8.083622 10.306699 5.830596 3.487354 9.119195 39 H 6.614452 8.679374 4.894442 3.488307 7.477730 40 H 5.132681 7.229462 2.532397 5.639946 6.227056 41 H 4.190527 4.564303 4.939430 10.715972 4.592723 42 H 7.110795 6.237344 8.277522 14.915196 7.119309 43 H 6.700329 6.081481 7.437697 14.683035 6.966195 44 H 3.266165 3.955063 4.073615 10.944339 4.121105 45 H 2.527583 4.182785 2.756340 9.188881 3.751501 46 H 5.641513 6.970085 3.005495 9.657278 6.672240 47 H 6.642029 7.926301 3.474363 10.554360 7.748527 48 H 6.090406 6.952464 4.187062 11.338835 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563219 0.000000 15 C 5.897952 3.918815 2.562575 1.535152 0.000000 16 C 5.462749 2.976864 2.526379 1.506942 2.481672 17 C 7.239300 4.809208 4.825220 3.916771 4.664991 18 C 6.686718 4.391033 4.274907 3.672835 4.350952 19 C 10.358942 8.947593 8.922170 8.919689 9.277942 20 C 7.392122 5.362232 5.284755 4.937130 5.489366 21 C 8.368787 6.395393 6.521783 6.142925 6.775338 22 C 9.241277 7.469256 7.585892 7.340144 7.892913 23 C 9.242821 7.657956 7.619941 7.538549 7.942922 24 C 8.368373 6.821691 6.596048 6.599899 6.886195 25 C 7.400664 5.630777 5.344983 5.240325 5.575323 26 C 3.313265 2.515617 1.525462 2.537334 2.997963 27 C 3.739375 3.584011 2.536381 3.621035 3.662626 28 C 4.396827 4.719114 3.806072 4.763638 4.651823 29 C 4.696343 5.076619 4.348426 5.118540 5.091746 30 C 4.358713 4.386320 3.844261 4.417078 4.634070 31 C 3.668597 3.103782 2.557277 3.122683 3.614829 32 H 3.131498 4.464129 5.221926 6.638114 7.639219 33 H 1.080373 2.860539 3.598409 4.874904 5.922676 34 H 4.402964 2.664283 1.930554 2.481552 3.076696 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162162 5.770345 5.884755 4.952557 5.661507 37 H 8.609157 6.547599 6.810456 6.305234 7.047584 38 H 10.073016 8.327168 8.544876 8.268945 8.869980 39 H 8.618517 7.278250 6.938014 7.076282 7.229282 40 H 6.860691 5.149853 4.633925 4.619329 4.804875 41 H 4.035629 3.830583 2.733479 3.865119 3.816592 42 H 5.526368 6.123576 5.431235 6.168405 6.054537 43 H 4.998981 5.062659 4.689747 5.088636 5.344820 44 H 2.720013 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176728 2.737806 4.183527 46 H 6.080234 4.222730 2.784163 2.169376 1.091283 47 H 6.848251 4.710691 3.511989 2.171191 1.091842 48 H 5.884076 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161078 3.753894 2.487164 3.717337 1.398343 26 C 3.869689 6.254432 5.761812 10.288140 6.767203 27 C 4.877259 7.243168 6.561535 10.529917 7.377564 28 C 6.126794 8.530544 7.910202 11.865511 8.754875 29 C 6.576016 8.989347 8.553838 12.909689 9.549054 30 C 5.870176 8.219171 7.962877 12.722586 9.092997 31 C 4.531498 6.861735 6.611892 11.479022 7.764492 32 H 6.786233 7.985468 7.083670 8.881545 7.164892 33 H 5.739790 7.647108 7.230566 11.274456 8.085687 34 H 2.440163 4.189436 3.174839 7.094361 3.780338 35 H 2.120360 4.267170 4.332011 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066116 4.644115 2.673000 3.401445 39 H 6.184531 5.870664 4.631903 2.673274 3.401507 40 H 3.784652 4.022167 2.686875 4.590109 2.148096 41 H 4.899689 7.145387 6.290315 9.774555 6.919996 42 H 7.639166 10.054612 9.629358 13.927628 10.618843 43 H 6.510980 8.775590 8.659550 13.611226 9.864639 44 H 3.387400 5.160507 5.010288 9.858629 6.122784 45 H 2.569720 3.956257 3.547287 8.105694 4.479188 46 H 2.769323 4.791371 4.198126 8.597371 5.102136 47 H 2.685119 4.464737 4.392228 9.448106 5.588217 48 H 3.436939 5.698744 5.407185 10.257745 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031668 9.070635 9.025601 7.925015 6.718414 27 C 8.702097 9.608967 9.365623 8.151588 7.069303 28 C 10.082199 10.990370 10.724508 9.489511 8.430292 29 C 10.838898 11.846024 11.706391 10.526767 9.387017 30 C 10.316521 11.422562 11.444985 10.360303 9.132859 31 C 8.963027 10.091850 10.173770 9.140356 7.882260 32 H 7.933125 8.371712 8.094823 7.336840 6.841045 33 H 9.088251 10.046485 10.107300 9.217255 8.168717 34 H 5.104752 5.995501 5.839047 4.726603 3.538855 35 H 6.797030 8.065431 8.393815 7.543034 6.170843 36 H 2.929255 4.246313 5.260325 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263440 9.056064 8.681111 7.414166 6.432781 42 H 11.915606 12.911989 12.743966 11.543909 10.425616 43 H 11.040871 12.198993 12.304981 11.266967 10.007031 44 H 7.076619 8.228827 8.539804 7.771888 6.543420 45 H 5.409859 6.502996 6.797856 6.086221 4.904961 46 H 6.455257 7.444985 7.325318 6.172300 4.940621 47 H 6.782671 7.941589 8.097388 7.135825 5.821745 48 H 7.837331 8.942419 8.944934 7.838014 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612864 6.429523 7.189284 7.200360 33 H 3.166049 3.689821 4.094482 4.083592 3.606106 34 H 3.200410 3.617334 4.999664 5.880579 5.636090 35 H 2.762725 4.037451 4.989199 5.046321 4.094279 36 H 7.308987 8.318828 9.600981 10.029781 9.215790 37 H 8.331407 9.142322 10.508200 11.150990 10.504453 38 H 10.045912 10.629999 12.013155 12.838780 12.368833 39 H 8.148963 8.191572 9.476945 10.606764 10.581686 40 H 5.904863 6.139104 7.478026 8.484429 8.322710 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319640 3.649050 4.727768 5.433472 5.217277 47 H 4.007836 4.724257 5.633813 5.956963 5.404927 48 H 2.671946 3.194769 3.927324 4.236444 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434558 5.024668 4.982100 0.000000 35 H 2.827978 7.126649 4.779801 3.483581 0.000000 36 H 7.861018 8.796456 8.574194 5.230100 5.211526 37 H 9.129037 8.394196 9.261509 5.632514 6.806432 38 H 11.022690 9.124396 10.880906 7.017695 8.931500 39 H 9.437561 7.383376 9.494103 5.012722 8.081811 40 H 7.130691 6.480451 7.591325 2.756647 5.632992 41 H 3.363420 5.278911 4.253252 3.182829 4.521330 42 H 3.383811 7.967552 4.847936 6.933365 6.052487 43 H 2.132504 7.986103 4.103010 6.554081 4.562784 44 H 2.800208 5.158834 2.677564 3.644841 2.561069 45 H 4.099031 4.602616 3.783849 2.559408 3.028850 46 H 4.242166 7.415417 6.259521 2.653502 3.060122 47 H 4.428737 8.596355 6.840295 3.881570 2.514093 48 H 3.069376 7.887896 5.750518 3.754522 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317039 0.000000 38 H 4.708593 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744375 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814936 10.099458 7.351525 5.456623 42 H 11.091048 12.233244 13.909936 11.582892 9.502768 43 H 9.723358 11.144994 13.113397 11.541175 9.239251 44 H 6.056158 7.087154 9.032622 8.286803 6.107854 45 H 4.864715 5.513087 7.318790 6.656105 4.598873 46 H 5.798918 6.885431 8.468944 6.399572 4.061867 47 H 5.351699 6.963064 8.869693 7.555514 5.164502 48 H 6.691907 8.110853 9.929632 8.105657 5.719885 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571363 7.187004 6.069620 1.770110 0.000000 46 H 3.490859 6.387172 6.050626 4.763284 4.411683 47 H 4.893548 6.870052 5.983101 4.908914 4.829181 48 H 3.557993 5.131489 4.544769 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724516 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491276165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000007 0.000018 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000136 0.000000682 0.000000325 2 9 0.000000257 0.000001178 0.000000693 3 9 -0.000000427 0.000000407 -0.000000035 4 8 -0.000000125 0.000000035 -0.000000175 5 7 0.000000612 -0.000000341 0.000000660 6 7 0.000000643 -0.000000656 -0.000000044 7 7 0.000001206 -0.000000508 0.000000644 8 7 -0.000000223 0.000000101 -0.000000226 9 7 -0.000000482 -0.000002111 -0.000001141 10 6 0.000000979 -0.000000585 0.000000168 11 6 0.000000889 -0.000000284 0.000000455 12 6 0.000000705 0.000000482 0.000000400 13 6 -0.000000012 0.000000123 0.000000227 14 6 -0.000000166 0.000000795 0.000000072 15 6 -0.000000700 0.000000767 -0.000000066 16 6 0.000000073 0.000000346 0.000000241 17 6 -0.000000068 0.000000215 0.000000095 18 6 -0.000000208 0.000000020 -0.000000155 19 6 -0.000000393 -0.000001795 -0.000000964 20 6 -0.000000238 -0.000000531 -0.000000384 21 6 -0.000000090 -0.000000678 -0.000000285 22 6 -0.000000282 -0.000001077 -0.000000527 23 6 -0.000000272 -0.000001382 -0.000000780 24 6 -0.000000463 -0.000001153 -0.000000787 25 6 -0.000000499 -0.000000726 -0.000000579 26 6 0.000000081 0.000000588 0.000000225 27 6 -0.000000195 0.000000354 0.000000078 28 6 -0.000000202 0.000000610 -0.000000048 29 6 -0.000000031 0.000000938 0.000000446 30 6 0.000000124 0.000001127 0.000000558 31 6 0.000000233 0.000000962 0.000000284 32 1 0.000000999 -0.000001191 0.000000175 33 1 0.000000901 0.000000249 0.000000621 34 1 -0.000000154 -0.000000169 -0.000000094 35 1 -0.000000010 0.000000939 0.000000395 36 1 -0.000000066 0.000000253 0.000000070 37 1 0.000000063 -0.000000533 -0.000000159 38 1 -0.000000057 -0.000001263 -0.000000514 39 1 -0.000000633 -0.000001330 -0.000000947 40 1 -0.000000508 -0.000000595 -0.000000594 41 1 -0.000000295 0.000000057 -0.000000126 42 1 -0.000000056 0.000001100 0.000000403 43 1 0.000000287 0.000001438 0.000000754 44 1 0.000000639 0.000000456 0.000000605 45 1 0.000000486 0.000000004 0.000000337 46 1 -0.000000756 0.000000577 -0.000000245 47 1 -0.000000764 0.000001071 -0.000000053 48 1 -0.000000665 0.000001036 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000627 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 0.000000065 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 143 DE= 1.05D-11 DEPred=-4.91D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00281 0.00338 0.00396 0.00517 0.00748 Eigenvalues --- 0.00855 0.01045 0.01318 0.01581 0.01665 Eigenvalues --- 0.01855 0.01988 0.02125 0.02131 0.02150 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02290 Eigenvalues --- 0.02300 0.02320 0.02346 0.02357 0.02477 Eigenvalues --- 0.02532 0.02932 0.03038 0.03446 0.04410 Eigenvalues --- 0.04894 0.05064 0.05233 0.05503 0.05563 Eigenvalues --- 0.05623 0.05982 0.06765 0.07210 0.07377 Eigenvalues --- 0.07677 0.08525 0.08624 0.09634 0.12846 Eigenvalues --- 0.15296 0.15754 0.15848 0.15974 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16037 0.16100 0.16306 0.17501 0.17814 Eigenvalues --- 0.19199 0.19726 0.21521 0.22022 0.22250 Eigenvalues --- 0.22863 0.23131 0.23436 0.23510 0.23716 Eigenvalues --- 0.24172 0.24604 0.24981 0.25005 0.25074 Eigenvalues --- 0.25301 0.25770 0.25924 0.26811 0.27920 Eigenvalues --- 0.28443 0.29572 0.29767 0.30631 0.31620 Eigenvalues --- 0.33182 0.33797 0.34471 0.34585 0.34714 Eigenvalues --- 0.34761 0.35064 0.35161 0.35382 0.35509 Eigenvalues --- 0.35543 0.35578 0.35608 0.35639 0.35735 Eigenvalues --- 0.35992 0.36065 0.36150 0.36631 0.37911 Eigenvalues --- 0.40046 0.40742 0.41241 0.42803 0.42917 Eigenvalues --- 0.43608 0.45463 0.46118 0.46329 0.47064 Eigenvalues --- 0.47204 0.47460 0.47640 0.48132 0.48365 Eigenvalues --- 0.48730 0.50149 0.51246 0.51465 0.52485 Eigenvalues --- 0.52885 0.54004 0.55879 0.56778 0.60267 Eigenvalues --- 0.67075 0.69541 1.30966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-8.30117051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80930277D-03 Quartic linear search produced a step of -0.63783. Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 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0.00000 0.00000 0.00000 0.00429 D101 -3.12678 -0.00000 -0.00000 0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 -0.00000 0.00000 -0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 -0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.591644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926433 6.673795 2 9 0 -1.988851 10.819392 2.821665 3 9 0 2.368161 9.375481 -0.054385 4 8 0 1.084419 8.418272 4.470439 5 7 0 1.125777 11.197762 5.089104 6 7 0 2.143742 10.918695 5.934763 7 7 0 2.701421 12.623962 4.566414 8 7 0 -0.492433 7.381502 6.490008 9 7 0 3.769463 4.254647 11.989871 10 6 0 3.060356 11.797199 5.582694 11 6 0 1.479437 12.213732 4.284226 12 6 0 -0.101778 10.427964 5.116085 13 6 0 -0.055048 9.191345 4.179926 14 6 0 -1.351269 8.339413 4.374021 15 6 0 -1.369236 7.118141 3.444040 16 6 0 -1.478481 7.879642 5.803463 17 6 0 -2.193901 7.228571 8.034226 18 6 0 -0.874596 7.012630 7.765504 19 6 0 2.985451 4.722402 11.278440 20 6 0 0.120967 6.429658 8.682226 21 6 0 -0.114471 6.371226 10.060158 22 6 0 0.818242 5.809916 10.914100 23 6 0 2.013889 5.301702 10.397126 24 6 0 2.264369 5.361659 9.023627 25 6 0 1.322397 5.922147 8.177882 26 6 0 0.070076 9.649265 2.730205 27 6 0 1.179245 9.294622 1.966538 28 6 0 1.283839 9.733945 0.658683 29 6 0 0.321199 10.524497 0.058038 30 6 0 -0.790602 10.885533 0.808422 31 6 0 -0.892528 10.445714 2.114774 32 1 0 4.019151 11.848638 6.079453 33 1 0 0.823849 12.619198 3.527252 34 1 0 0.912126 7.972868 5.323132 35 1 0 -2.207680 8.975054 4.140855 36 1 0 -2.744171 7.002753 8.934831 37 1 0 -1.027540 6.781997 10.475307 38 1 0 0.628917 5.770733 11.980352 39 1 0 3.191597 4.967419 8.624412 40 1 0 1.511107 5.963245 7.112421 41 1 0 1.954129 8.677048 2.399305 42 1 0 0.441638 10.846925 -0.968926 43 1 0 -1.578956 11.502556 0.394462 44 1 0 -0.929816 11.080973 4.841718 45 1 0 -0.239754 10.104716 6.147102 46 1 0 -0.487255 6.499174 3.616926 47 1 0 -2.260349 6.514497 3.627478 48 1 0 -1.377484 7.428145 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918007 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647685 4.234243 4.799820 0.000000 5 N 5.482232 3.871092 5.596401 2.847810 0.000000 6 N 5.977738 5.174898 6.188843 3.085211 1.352506 7 N 7.665841 5.319706 5.658222 4.506854 2.188586 8 N 2.551354 5.245484 7.415392 2.764058 4.375497 9 N 9.341984 12.661361 13.162473 9.004837 10.139847 10 C 7.255110 5.837283 6.174181 4.069225 2.084599 11 C 6.630298 4.014011 5.260138 3.820501 1.343540 12 C 4.117950 2.996435 5.825983 2.421319 1.449209 13 C 4.045218 2.869669 4.882134 1.407275 2.499332 14 C 2.847136 2.994431 5.875234 2.438871 3.849319 15 C 3.697727 3.804016 5.594881 2.960449 5.057137 16 C 1.734535 4.218261 7.165791 2.938627 4.278128 17 C 1.718370 6.332996 9.531383 4.986317 5.953863 18 C 2.540022 6.338339 8.789152 4.083016 5.355365 19 C 8.187359 11.551364 12.266422 7.976357 9.148582 20 C 3.984786 7.620188 9.489790 4.756257 6.054335 21 C 4.699644 8.700302 10.839418 6.072289 7.038823 22 C 6.072253 9.922808 11.637146 6.956662 7.940657 23 C 6.758154 10.190900 11.222979 6.760366 7.982942 24 C 6.291547 9.291989 9.926320 5.609518 7.130004 25 C 4.977344 7.977244 8.988290 4.475758 6.116479 26 C 5.273670 2.369966 3.620786 2.360646 3.012765 27 C 6.427594 3.618425 2.346101 2.654524 3.657215 28 C 7.590326 4.070281 1.346371 4.037357 4.668659 29 C 7.836053 3.613990 2.350091 4.948531 5.139286 30 C 6.924171 2.343784 3.605895 4.797233 4.700450 31 C 5.610809 1.356928 4.059894 3.683476 3.672298 32 H 8.043559 6.911484 6.816615 4.792597 3.126666 33 H 6.810125 3.412980 5.072940 4.313383 2.133313 34 H 4.118316 4.772390 5.745002 0.977321 3.240425 35 H 2.847627 2.278098 6.220828 3.355077 4.117225 36 H 2.453610 7.246243 10.609985 6.049181 6.882166 37 H 4.423349 8.706487 11.363598 6.572382 7.290194 38 H 6.768852 10.780687 12.682825 7.975947 8.785716 39 H 7.115208 9.734192 9.768857 5.796903 7.455413 40 H 4.919322 7.364948 7.983796 3.631706 5.625162 41 H 6.569768 4.507229 2.584536 2.261185 3.778252 42 H 8.867653 4.502956 2.590950 5.991511 6.106625 43 H 7.360460 2.554612 4.506179 5.763676 5.426615 44 H 4.183683 2.295777 6.144688 3.359310 2.073717 45 H 3.538505 3.824740 6.766938 2.721898 2.044207 46 H 4.193563 4.642361 5.468552 2.623276 5.181304 47 H 3.433485 4.388072 6.569966 3.939850 5.961139 48 H 4.592868 3.471885 4.882132 3.367065 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446285 6.433064 0.000000 9 N 9.149690 11.238054 7.628202 0.000000 10 C 1.317537 1.358380 5.739679 9.921938 0.000000 11 C 2.200613 1.319532 5.666056 11.312304 2.087780 12 C 2.439962 3.603120 3.364701 10.017250 3.477301 13 C 3.301192 4.419316 2.967039 9.999656 4.296973 14 C 4.615595 5.900735 2.476407 10.045316 5.734075 15 C 5.743599 6.938591 3.180576 10.374827 6.788867 16 C 4.730072 6.442859 1.300684 8.885558 5.999753 17 C 6.069589 8.068467 2.302822 7.749391 7.381707 18 C 5.264914 7.383029 1.381667 6.857042 6.568151 19 C 8.225412 10.371433 6.488110 1.157412 9.082945 20 C 5.638406 7.871979 2.467404 5.383559 6.859855 21 C 6.542009 8.786762 3.729541 4.825831 7.718056 22 C 7.256057 9.501090 4.874458 3.505118 8.324574 23 C 7.174967 9.385382 5.086530 2.591370 8.152628 24 C 6.358952 8.532222 4.254286 3.505622 7.340967 25 C 5.538201 7.736842 2.876151 4.827002 6.653701 26 C 4.022529 4.375438 4.426656 11.337053 4.657477 27 C 4.394847 4.490087 5.188094 11.514242 4.783101 28 C 5.475408 5.062815 6.534026 12.829531 5.626626 29 C 6.165465 5.513498 7.204905 13.912950 6.296393 30 C 5.906848 5.416536 6.681883 13.776343 6.201184 31 C 4.902547 4.865364 5.356505 12.553127 5.429389 32 H 2.098305 2.151006 6.362252 9.626218 1.081065 33 H 3.229542 2.145963 6.159869 12.257988 3.146822 34 H 3.250979 5.040523 1.919401 8.150763 4.394061 35 H 5.092222 6.131468 3.316625 10.936888 6.147813 36 H 6.944545 8.963009 3.345285 7.701480 8.241121 37 H 6.912730 9.107619 4.065507 5.629621 8.111770 38 H 8.083647 10.306721 5.830598 3.487353 9.119222 39 H 6.614370 8.679301 4.894441 3.488307 7.477644 40 H 5.132600 7.229395 2.532395 5.639946 6.226978 41 H 4.190513 4.564311 4.939429 10.715970 4.592717 42 H 7.110783 6.237344 8.277521 14.915192 7.119300 43 H 6.700323 6.081477 7.437695 14.683027 6.966189 44 H 3.266167 3.955060 4.073604 10.944315 4.121105 45 H 2.527588 4.182785 2.756325 9.188856 3.751504 46 H 5.641514 6.970094 3.005517 9.657316 6.672245 47 H 6.642029 7.926306 3.474378 10.554391 7.748530 48 H 6.090406 6.952471 4.187076 11.338865 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391216 1.551710 0.000000 14 C 4.799095 2.544392 1.563218 0.000000 15 C 5.897957 3.918816 2.562576 1.535153 0.000000 16 C 5.462755 2.976868 2.526380 1.506942 2.481672 17 C 7.239319 4.809225 4.825227 3.916772 4.664984 18 C 6.686720 4.391034 4.274907 3.672836 4.350960 19 C 10.358916 8.947572 8.922163 8.919692 9.277968 20 C 7.392114 5.362223 5.284752 4.937132 5.489381 21 C 8.368799 6.395400 6.521789 6.142929 6.775347 22 C 9.241281 7.469256 7.585895 7.340147 7.892927 23 C 9.242800 7.657938 7.619935 7.538552 7.942946 24 C 8.368330 6.821656 6.596032 6.599901 6.886226 25 C 7.400625 5.630743 5.344966 5.240326 5.575352 26 C 3.313272 2.515617 1.525463 2.537334 2.997961 27 C 3.739385 3.584010 2.536381 3.621036 3.662627 28 C 4.396836 4.719114 3.806072 4.763639 4.651823 29 C 4.696349 5.076619 4.348426 5.118540 5.091743 30 C 4.358715 4.386320 3.844262 4.417078 4.634064 31 C 3.668600 3.103782 2.557277 3.122683 3.614823 32 H 3.131498 4.464129 5.221925 6.638115 7.639222 33 H 1.080373 2.860538 3.598418 4.874907 5.922683 34 H 4.402965 2.664277 1.930553 2.481557 3.076713 35 H 4.909625 2.738037 2.163824 1.091717 2.153292 36 H 8.162187 5.770367 5.884764 4.952557 5.661496 37 H 8.609191 6.547624 6.810472 6.305238 7.047585 38 H 10.073032 8.327177 8.544884 8.268949 8.869991 39 H 8.618454 7.278203 6.937990 7.076284 7.229319 40 H 6.860632 5.149803 4.633897 4.619329 4.804912 41 H 4.035641 3.830582 2.733478 3.865121 3.816598 42 H 5.526373 6.123576 5.431235 6.168405 6.054533 43 H 4.998980 5.062660 4.689747 5.088636 5.344812 44 H 2.720008 1.089653 2.184921 2.812919 4.225001 45 H 3.297555 1.089277 2.176729 2.737805 4.183528 46 H 6.080242 4.222732 2.784162 2.169376 1.091283 47 H 6.848255 4.710691 3.511990 2.171191 1.091842 48 H 5.884082 4.244453 2.834372 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717338 1.398343 26 C 3.869690 6.254438 5.761812 10.288135 6.767201 27 C 4.877260 7.243171 6.561536 10.529915 7.377563 28 C 6.126795 8.530547 7.910203 11.865509 8.754875 29 C 6.576017 8.989351 8.553839 12.909685 9.549053 30 C 5.870178 8.219177 7.962878 12.722580 9.092995 31 C 4.531500 6.861742 6.611894 11.479016 7.764490 32 H 6.786239 7.985498 7.083678 8.881511 7.164887 33 H 5.739795 7.647123 7.230567 11.274432 8.085679 34 H 2.440166 4.189441 3.174840 7.094356 3.780336 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820197 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.673000 3.401445 39 H 6.184531 5.870666 4.631904 2.673275 3.401507 40 H 3.784651 4.022171 2.686876 4.590109 2.148096 41 H 4.899689 7.145389 6.290315 9.774553 6.919996 42 H 7.639167 10.054616 9.629359 13.927625 10.618842 43 H 6.510982 8.775597 8.659551 13.611219 9.864637 44 H 3.387403 5.160525 5.010288 9.858606 6.122775 45 H 2.569725 3.956279 3.547287 8.105670 4.479177 46 H 2.769326 4.791368 4.198139 8.597407 5.102160 47 H 2.685116 4.464722 4.392232 9.448134 5.588232 48 H 3.436938 5.698736 5.407192 10.257773 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070639 9.025597 7.925002 6.718400 27 C 8.702105 9.608973 9.365621 8.151576 7.069291 28 C 10.082206 10.990376 10.724506 9.489500 8.430282 29 C 10.838905 11.846029 11.706388 10.526756 9.387006 30 C 10.316527 11.422565 11.444981 10.360291 9.132847 31 C 8.963032 10.091853 10.173764 9.140343 7.882248 32 H 7.933150 8.371726 8.094797 7.336778 6.840992 33 H 9.088259 10.046486 10.107280 9.217218 8.168684 34 H 5.104759 5.995506 5.839043 4.726588 3.538838 35 H 6.797028 8.065429 8.393813 7.543031 6.170840 36 H 2.929251 4.246310 5.260325 5.271295 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263449 9.056071 8.681110 7.414155 6.432769 42 H 11.915613 12.911994 12.743964 11.543899 10.425606 43 H 11.040876 12.198996 12.304976 11.266955 10.007020 44 H 7.076624 8.228825 8.539785 7.771855 6.543388 45 H 5.409866 6.502994 6.797835 6.086183 4.904922 46 H 6.455275 7.445008 7.325352 6.172341 4.940660 47 H 6.782675 7.941600 8.097414 7.135862 5.821780 48 H 7.837341 8.942435 8.944959 7.838046 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612854 6.429511 7.189272 7.200351 33 H 3.166063 3.689842 4.094504 4.083610 3.606117 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762728 4.037454 4.989203 5.046325 4.094283 36 H 7.308994 8.318832 9.600985 10.029787 9.215798 37 H 8.331422 9.142337 10.508215 11.151004 10.504466 38 H 10.045921 10.630010 12.013166 12.838789 12.368841 39 H 8.148942 8.191552 9.476927 10.606746 10.581667 40 H 5.904840 6.139081 7.478006 8.484410 8.322691 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975771 4.040428 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319633 3.649045 4.727761 5.433461 5.217265 47 H 4.007837 4.724260 5.633815 5.956962 5.404923 48 H 2.671946 3.194776 3.927329 4.236442 3.850209 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108870 4.161423 0.000000 34 H 4.434558 5.024661 4.982104 0.000000 35 H 2.827980 7.126645 4.779797 3.483583 0.000000 36 H 7.861027 8.796494 8.574213 5.230105 5.211525 37 H 9.129050 8.394252 9.261535 5.632529 6.806432 38 H 11.022698 9.124429 10.880917 7.017704 8.931498 39 H 9.437541 7.383280 9.494050 5.012699 8.081807 40 H 7.130671 6.480366 7.591275 2.756613 5.632990 41 H 3.363420 5.278900 4.253274 3.182830 4.521334 42 H 3.383811 7.967539 4.847953 6.933366 6.052491 43 H 2.132504 7.986094 4.103016 6.554082 4.562787 44 H 2.800209 5.158834 2.677555 3.644836 2.561062 45 H 4.099032 4.602619 3.783845 2.559401 3.028845 46 H 4.242156 7.415423 6.259530 2.653523 3.060121 47 H 4.428734 8.596357 6.840300 3.881583 2.514095 48 H 3.069368 7.887899 5.750526 3.754540 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317029 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744380 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814952 10.099471 7.351505 5.456598 42 H 11.091052 12.233258 13.909946 11.582875 9.502750 43 H 9.723366 11.145007 13.113403 11.541156 9.239234 44 H 6.056181 7.087176 9.032628 8.286758 6.107809 45 H 4.864742 5.513114 7.318798 6.656054 4.598819 46 H 5.798911 6.885440 8.468964 6.399621 4.061916 47 H 5.351679 6.963054 8.869698 7.555562 5.164551 48 H 6.691896 8.110856 9.929644 8.105695 5.719920 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974886 4.514112 0.000000 45 H 4.571361 7.187004 6.069621 1.770110 0.000000 46 H 3.490858 6.387160 6.050613 4.763282 4.411687 47 H 4.893553 6.870051 5.983096 4.908910 4.829181 48 H 3.558006 5.131486 4.544757 4.417722 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490481589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000008 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000017 -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000057 0.000000834 0.000000341 2 9 0.000000335 0.000001162 0.000000663 3 9 -0.000000379 0.000000387 -0.000000086 4 8 -0.000000126 0.000000062 -0.000000141 5 7 0.000000679 -0.000000230 0.000000408 6 7 0.000000630 -0.000000461 0.000000294 7 7 0.000001154 -0.000000522 0.000000427 8 7 -0.000000233 0.000000004 -0.000000097 9 7 -0.000000445 -0.000002116 -0.000001116 10 6 0.000000959 -0.000000815 0.000000229 11 6 0.000000874 -0.000000239 0.000000520 12 6 0.000000582 0.000000274 0.000000382 13 6 0.000000027 0.000000348 0.000000188 14 6 -0.000000189 0.000000728 0.000000148 15 6 -0.000000596 0.000000842 -0.000000034 16 6 -0.000000031 0.000000391 0.000000162 17 6 -0.000000080 0.000000180 0.000000021 18 6 -0.000000152 -0.000000007 -0.000000167 19 6 -0.000000482 -0.000001766 -0.000001039 20 6 -0.000000253 -0.000000520 -0.000000384 21 6 -0.000000059 -0.000000654 -0.000000323 22 6 -0.000000159 -0.000001139 -0.000000544 23 6 -0.000000329 -0.000001348 -0.000000733 24 6 -0.000000491 -0.000001132 -0.000000758 25 6 -0.000000465 -0.000000806 -0.000000565 26 6 0.000000018 0.000000552 0.000000217 27 6 -0.000000178 0.000000367 0.000000053 28 6 -0.000000237 0.000000596 0.000000094 29 6 -0.000000024 0.000000953 0.000000365 30 6 0.000000147 0.000001149 0.000000541 31 6 0.000000179 0.000000946 0.000000437 32 1 0.000001017 -0.000001157 0.000000177 33 1 0.000000952 0.000000203 0.000000624 34 1 -0.000000201 -0.000000228 -0.000000154 35 1 -0.000000066 0.000000881 0.000000333 36 1 -0.000000057 0.000000257 0.000000076 37 1 0.000000059 -0.000000519 -0.000000148 38 1 -0.000000052 -0.000001246 -0.000000530 39 1 -0.000000643 -0.000001344 -0.000000947 40 1 -0.000000519 -0.000000599 -0.000000582 41 1 -0.000000310 0.000000068 -0.000000151 42 1 -0.000000067 0.000001103 0.000000401 43 1 0.000000270 0.000001440 0.000000748 44 1 0.000000652 0.000000468 0.000000615 45 1 0.000000530 0.000000018 0.000000334 46 1 -0.000000756 0.000000551 -0.000000239 47 1 -0.000000772 0.000001058 -0.000000067 48 1 -0.000000653 0.000001026 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000623 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 0.000000052 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 144 DE= 6.82D-12 DEPred=-1.59D-11 R=-4.29D-01 Trust test=-4.29D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00281 0.00338 0.00396 0.00517 0.00748 Eigenvalues --- 0.00855 0.01045 0.01318 0.01581 0.01665 Eigenvalues --- 0.01855 0.01988 0.02125 0.02131 0.02150 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02290 Eigenvalues --- 0.02300 0.02320 0.02346 0.02357 0.02477 Eigenvalues --- 0.02532 0.02932 0.03038 0.03446 0.04410 Eigenvalues --- 0.04894 0.05064 0.05233 0.05503 0.05563 Eigenvalues --- 0.05623 0.05982 0.06765 0.07210 0.07377 Eigenvalues --- 0.07677 0.08525 0.08624 0.09634 0.12846 Eigenvalues --- 0.15296 0.15754 0.15848 0.15974 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16037 0.16100 0.16306 0.17501 0.17814 Eigenvalues --- 0.19199 0.19726 0.21521 0.22022 0.22250 Eigenvalues --- 0.22863 0.23131 0.23436 0.23510 0.23716 Eigenvalues --- 0.24172 0.24604 0.24981 0.25005 0.25074 Eigenvalues --- 0.25301 0.25770 0.25924 0.26811 0.27920 Eigenvalues --- 0.28443 0.29572 0.29767 0.30631 0.31620 Eigenvalues --- 0.33182 0.33797 0.34471 0.34585 0.34714 Eigenvalues --- 0.34761 0.35064 0.35161 0.35382 0.35509 Eigenvalues --- 0.35543 0.35578 0.35608 0.35639 0.35735 Eigenvalues --- 0.35992 0.36065 0.36150 0.36631 0.37911 Eigenvalues --- 0.40046 0.40742 0.41241 0.42803 0.42917 Eigenvalues --- 0.43608 0.45463 0.46118 0.46329 0.47064 Eigenvalues --- 0.47204 0.47460 0.47640 0.48132 0.48365 Eigenvalues --- 0.48730 0.50149 0.51246 0.51465 0.52485 Eigenvalues --- 0.52885 0.54004 0.55879 0.56778 0.60267 Eigenvalues --- 0.67075 0.69541 1.30966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.36930530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80930272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -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 0.000014 0.000004 NO Predicted change in Energy=-1.462184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.926446 6.673802 2 9 0 -1.988857 10.819392 2.821657 3 9 0 2.368160 9.375476 -0.054382 4 8 0 1.084417 8.418285 4.470444 5 7 0 1.125773 11.197767 5.089106 6 7 0 2.143723 10.918711 5.934788 7 7 0 2.701439 12.623940 4.566406 8 7 0 -0.492434 7.381506 6.490010 9 7 0 3.769467 4.254639 11.989860 10 6 0 3.060351 11.797198 5.582711 11 6 0 1.479455 12.213714 4.284209 12 6 0 -0.101785 10.427976 5.116082 13 6 0 -0.055052 9.191353 4.179927 14 6 0 -1.351271 8.339417 4.374024 15 6 0 -1.369231 7.118141 3.444049 16 6 0 -1.478481 7.879650 5.803467 17 6 0 -2.193900 7.228578 8.034231 18 6 0 -0.874596 7.012634 7.765506 19 6 0 2.985454 4.722396 11.278432 20 6 0 0.120967 6.429658 8.682225 21 6 0 -0.114474 6.371212 10.060156 22 6 0 0.818239 5.809899 10.914096 23 6 0 2.013892 5.301697 10.397120 24 6 0 2.264375 5.361669 9.023622 25 6 0 1.322401 5.922159 8.177880 26 6 0 0.070072 9.649268 2.730205 27 6 0 1.179242 9.294623 1.966540 28 6 0 1.283837 9.733941 0.658683 29 6 0 0.321198 10.524491 0.058035 30 6 0 -0.790605 10.885529 0.808416 31 6 0 -0.892532 10.445714 2.114769 32 1 0 4.019138 11.848640 6.079484 33 1 0 0.823883 12.619167 3.527214 34 1 0 0.912123 7.972879 5.323136 35 1 0 -2.207684 8.975053 4.140855 36 1 0 -2.744170 7.002761 8.934836 37 1 0 -1.027547 6.781973 10.475307 38 1 0 0.628912 5.770705 11.980346 39 1 0 3.191607 4.967440 8.624406 40 1 0 1.511114 5.963269 7.112420 41 1 0 1.954125 8.677050 2.399310 42 1 0 0.441638 10.846916 -0.968930 43 1 0 -1.578960 11.502550 0.394453 44 1 0 -0.929820 11.080985 4.841709 45 1 0 -0.239767 10.104731 6.147099 46 1 0 -0.487247 6.499180 3.616938 47 1 0 -2.260341 6.514492 3.627489 48 1 0 -1.377480 7.428140 2.397813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647683 4.234244 4.799818 0.000000 5 N 5.482226 3.871100 5.596404 2.847801 0.000000 6 N 5.977721 5.174907 6.188869 3.085216 1.352506 7 N 7.665836 5.319720 5.658204 4.506828 2.188586 8 N 2.551354 5.245490 7.415388 2.764059 4.375497 9 N 9.341984 12.661368 13.162462 9.004836 10.139849 10 C 7.255096 5.837296 6.174195 4.069214 2.084599 11 C 6.630299 4.014023 5.260111 3.820474 1.343540 12 C 4.117947 2.996436 5.825983 2.421318 1.449209 13 C 4.045216 2.869671 4.882134 1.407275 2.499330 14 C 2.847136 2.994435 5.875233 2.438871 3.849318 15 C 3.697731 3.804020 5.594878 2.960448 5.057135 16 C 1.734535 4.218265 7.165789 2.938626 4.278125 17 C 1.718370 6.333002 9.531381 4.986316 5.953860 18 C 2.540022 6.338346 8.789149 4.083016 5.355365 19 C 8.187359 11.551371 12.266412 7.976355 9.148584 20 C 3.984786 7.620196 9.489785 4.756257 6.054337 21 C 4.699644 8.700315 10.839416 6.072292 7.038834 22 C 6.072253 9.922821 11.637143 6.956664 7.940667 23 C 6.758154 10.190907 11.222971 6.760365 7.982944 24 C 6.291547 9.291991 9.926307 5.609513 7.129998 25 C 4.977345 7.977246 8.988278 4.475753 6.116472 26 C 5.273670 2.369967 3.620786 2.360645 3.012768 27 C 6.427592 3.618425 2.346101 2.654523 3.657217 28 C 7.590326 4.070281 1.346371 4.037355 4.668663 29 C 7.836055 3.613990 2.350091 4.948531 5.139291 30 C 6.924173 2.343783 3.605894 4.797233 4.700458 31 C 5.610811 1.356928 4.059894 3.683476 3.672304 32 H 8.043540 6.911497 6.816640 4.792591 3.126666 33 H 6.810135 3.412991 5.072884 4.313348 2.133313 34 H 4.118313 4.772392 5.745000 0.977321 3.240419 35 H 2.847628 2.278103 6.220827 3.355078 4.117229 36 H 2.453610 7.246249 10.609982 6.049180 6.882163 37 H 4.423349 8.706504 11.363601 6.572388 7.290211 38 H 6.768852 10.780702 12.682824 7.975951 8.785731 39 H 7.115208 9.734190 9.768839 5.796895 7.455400 40 H 4.919323 7.364943 7.983780 3.631696 5.625145 41 H 6.569765 4.507230 2.584536 2.261183 3.778251 42 H 8.867655 4.502956 2.590949 5.991510 6.106631 43 H 7.360463 2.554611 4.506179 5.763676 5.426623 44 H 4.183688 2.295779 6.144684 3.359309 2.073719 45 H 3.538497 3.824738 6.766939 2.721899 2.044206 46 H 4.193566 4.642363 5.468547 2.623273 5.181296 47 H 3.433490 4.388078 6.569963 3.939848 5.961137 48 H 4.592871 3.471890 4.882130 3.367064 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433055 0.000000 9 N 9.149688 11.238041 7.628201 0.000000 10 C 1.317537 1.358380 5.739670 9.921926 0.000000 11 C 2.200613 1.319532 5.666052 11.312299 2.087780 12 C 2.439961 3.603119 3.364709 10.017261 3.477300 13 C 3.301199 4.419306 2.967042 9.999658 4.296972 14 C 4.615595 5.900729 2.476407 10.045313 5.734071 15 C 5.743602 6.938578 3.180569 10.374813 6.788862 16 C 4.730063 6.442852 1.300684 8.885557 5.999742 17 C 6.069573 8.068462 2.302822 7.749392 7.381693 18 C 5.264904 7.383023 1.381667 6.857042 6.568139 19 C 8.225410 10.371420 6.488109 1.157412 9.082933 20 C 5.638399 7.871971 2.467404 5.383559 6.859843 21 C 6.542007 8.786766 3.729542 4.825831 7.718054 22 C 7.256058 9.501093 4.874458 3.505118 8.324571 23 C 7.174964 9.385371 5.086529 2.591370 8.152616 24 C 6.358944 8.532197 4.254283 3.505622 7.340946 25 C 5.538191 7.736819 2.876148 4.827002 6.653680 26 C 4.022545 4.375432 4.426658 11.337053 4.657485 27 C 4.394869 4.490071 5.188092 11.514237 4.783111 28 C 5.475432 5.062804 6.534024 12.829524 5.626640 29 C 6.165487 5.513496 7.204905 13.912945 6.296410 30 C 5.906866 5.416542 6.681885 13.776344 6.201201 31 C 4.902562 4.865369 5.356508 12.553129 5.429402 32 H 2.098305 2.151006 6.362240 9.626200 1.081065 33 H 3.229542 2.145963 6.159866 12.257984 3.146821 34 H 3.250981 5.040502 1.919401 8.150762 4.394050 35 H 5.092224 6.131472 3.316626 10.936889 6.147816 36 H 6.944527 8.963007 3.345285 7.701482 8.241106 37 H 6.912732 9.107635 4.065510 5.629621 8.111774 38 H 8.083650 10.306732 5.830599 3.487353 9.119225 39 H 6.614358 8.679264 4.894437 3.488307 7.477616 40 H 5.132584 7.229357 2.532390 5.639946 6.226948 41 H 4.190536 4.564287 4.939425 10.715962 4.592722 42 H 7.110806 6.237343 8.277521 14.915187 7.119318 43 H 6.700339 6.081490 7.437699 14.683029 6.966207 44 H 3.266163 3.955066 4.073617 10.944331 4.121105 45 H 2.527581 4.182786 2.756335 9.188873 3.751501 46 H 5.641514 6.970071 3.005507 9.657298 6.672234 47 H 6.642029 7.926296 3.474368 10.554372 7.748524 48 H 6.090414 6.952461 4.187070 11.338851 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391202 1.551710 0.000000 14 C 4.799089 2.544394 1.563218 0.000000 15 C 5.897945 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976870 2.526380 1.506942 2.481671 17 C 7.239322 4.809229 4.825227 3.916772 4.664981 18 C 6.686720 4.391042 4.274909 3.672836 4.350953 19 C 10.358911 8.947584 8.922165 8.919690 9.277954 20 C 7.392113 5.362233 5.284755 4.937130 5.489371 21 C 8.368811 6.395417 6.521796 6.142930 6.775337 22 C 9.241291 7.469273 7.585901 7.340147 7.892916 23 C 9.242796 7.657949 7.619937 7.538550 7.942933 24 C 8.368313 6.821661 6.596030 6.599897 6.886213 25 C 7.400609 5.630746 5.344964 5.240322 5.575340 26 C 3.313257 2.515617 1.525463 2.537335 2.997961 27 C 3.739360 3.584011 2.536381 3.621035 3.662625 28 C 4.396814 4.719114 3.806072 4.763639 4.651822 29 C 4.696336 5.076619 4.348426 5.118541 5.091744 30 C 4.358713 4.386320 3.844262 4.417080 4.634067 31 C 3.668598 3.103783 2.557278 3.122685 3.614826 32 H 3.131498 4.464128 5.221926 6.638111 7.639219 33 H 1.080373 2.860539 3.598399 4.874900 5.922665 34 H 4.402944 2.664279 1.930553 2.481555 3.076707 35 H 4.909630 2.738039 2.163824 1.091717 2.153292 36 H 8.162191 5.770370 5.884764 4.952557 5.661494 37 H 8.609214 6.547645 6.810482 6.305242 7.047577 38 H 10.073050 8.327198 8.544892 8.268950 8.869979 39 H 8.618426 7.278202 6.937985 7.076278 7.229306 40 H 6.860602 5.149798 4.633889 4.619323 4.804901 41 H 4.035610 3.830582 2.733477 3.865118 3.816592 42 H 5.526361 6.123576 5.431235 6.168406 6.054535 43 H 4.998985 5.062660 4.689748 5.088638 5.344816 44 H 2.720016 1.089653 2.184922 2.812925 4.225006 45 H 3.297559 1.089277 2.176729 2.737804 4.183527 46 H 6.080219 4.222730 2.784159 2.169375 1.091283 47 H 6.848246 4.710692 3.511989 2.171192 1.091842 48 H 5.884071 4.244455 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605415 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771720 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792190 24 C 5.542436 4.933606 3.763200 2.452099 2.418956 25 C 4.161076 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254439 5.761814 10.288134 6.767202 27 C 4.877258 7.243169 6.561534 10.529909 7.377560 28 C 6.126794 8.530546 7.910201 11.865502 8.754872 29 C 6.576018 8.989352 8.553840 12.909681 9.549052 30 C 5.870180 8.219180 7.962881 12.722580 9.092998 31 C 4.531502 6.861745 6.611897 11.479018 7.764494 32 H 6.786227 7.985477 7.083661 8.881493 7.164869 33 H 5.739794 7.647135 7.230572 11.274430 8.085682 34 H 2.440164 4.189439 3.174839 7.094356 3.780335 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597053 2.932792 37 H 4.820199 2.742022 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644114 2.673000 3.401445 39 H 6.184528 5.870668 4.631903 2.673274 3.401507 40 H 3.784648 4.022173 2.686876 4.590108 2.148096 41 H 4.899686 7.145385 6.290310 9.774545 6.919990 42 H 7.639168 10.054618 9.629359 13.927620 10.618841 43 H 6.510985 8.775602 8.659555 13.611222 9.864641 44 H 3.387411 5.160536 5.010302 9.858622 6.122791 45 H 2.569724 3.956281 3.547297 8.105687 4.479191 46 H 2.769324 4.791364 4.198130 8.597389 5.102146 47 H 2.685115 4.464718 4.392223 9.448116 5.588218 48 H 3.436938 5.698734 5.407187 10.257759 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070644 9.025597 7.924997 6.718395 27 C 8.702106 9.608974 9.365617 8.151567 7.069282 28 C 10.082208 10.990376 10.724501 9.489490 8.430273 29 C 10.838909 11.846032 11.706386 10.526748 9.386999 30 C 10.316535 11.422572 11.444982 10.360287 9.132843 31 C 8.963041 10.091861 10.173767 9.140340 7.882245 32 H 7.933140 8.371715 8.094779 7.336752 6.840967 33 H 9.088277 10.046501 10.107279 9.217201 8.168668 34 H 5.104762 5.995508 5.839042 4.726584 3.538833 35 H 6.797032 8.065432 8.393813 7.543028 6.170838 36 H 2.929249 4.246310 5.260327 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263447 9.056068 8.681103 7.414143 6.432758 42 H 11.915617 12.911997 12.743960 11.543890 10.425599 43 H 11.040886 12.199005 12.304979 11.266952 10.007017 44 H 7.076648 8.228848 8.539801 7.771864 6.543396 45 H 5.409887 6.503016 6.797852 6.086194 4.904931 46 H 6.455261 7.444992 7.325335 6.172324 4.940645 47 H 6.782660 7.941583 8.097397 7.135847 5.821766 48 H 7.837332 8.942424 8.944947 7.838033 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625836 5.612871 6.429534 7.189296 7.200373 33 H 3.166032 3.689794 4.094454 4.083572 3.606097 34 H 3.200410 3.617333 4.999664 5.880579 5.636090 35 H 2.762729 4.037454 4.989203 5.046327 4.094286 36 H 7.308995 8.318830 9.600984 10.029788 9.215801 37 H 8.331431 9.142343 10.508221 11.151013 10.504479 38 H 10.045928 10.630013 12.013169 12.838795 12.368851 39 H 8.148933 8.191539 9.476912 10.606733 10.581658 40 H 5.904829 6.139067 7.477991 8.484398 8.322681 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920621 4.975768 4.040425 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319631 3.649040 4.727757 5.433461 5.217267 47 H 4.007837 4.724257 5.633814 5.956965 5.404929 48 H 2.671947 3.194774 3.927328 4.236444 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466194 0.000000 33 H 3.108855 4.161423 0.000000 34 H 4.434559 5.024651 4.982080 0.000000 35 H 2.827983 7.126646 4.779803 3.483582 0.000000 36 H 7.861030 8.796471 8.574228 5.230103 5.211526 37 H 9.129064 8.394247 9.261567 5.632534 6.806438 38 H 11.022709 9.124423 10.880942 7.017708 8.931503 39 H 9.437534 7.383248 9.494020 5.012693 8.081803 40 H 7.130662 6.480334 7.591244 2.756603 5.632984 41 H 3.363420 5.278914 4.253222 3.182827 4.521332 42 H 3.383811 7.967565 4.847917 6.933365 6.052493 43 H 2.132504 7.986116 4.103009 6.554082 4.562791 44 H 2.800207 5.158834 2.677569 3.644840 2.561070 45 H 4.099031 4.602614 3.783853 2.559407 3.028842 46 H 4.242157 7.415413 6.259501 2.653514 3.060121 47 H 4.428738 8.596351 6.840289 3.881577 2.514096 48 H 3.069372 7.887903 5.750506 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221333 8.814954 10.099470 7.351489 5.456581 42 H 11.091054 12.233267 13.909951 11.582861 9.502737 43 H 9.723371 11.145022 13.113415 11.541148 9.239225 44 H 6.056192 7.087205 9.032656 8.286761 6.107808 45 H 4.864743 5.513138 7.318822 6.656060 4.598820 46 H 5.798908 6.885428 8.468948 6.399604 4.061902 47 H 5.351675 6.963040 8.869680 7.555546 5.164539 48 H 6.691895 8.110850 9.929634 8.105681 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974882 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490850 6.387160 6.050616 4.763284 4.411685 47 H 4.893547 6.870055 5.983103 4.908918 4.829179 48 H 3.558002 5.131489 4.544762 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494087980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000023 0.000003 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000030 0.000000711 0.000000245 2 9 0.000000506 0.000001054 0.000000713 3 9 -0.000000338 0.000000374 -0.000000100 4 8 -0.000000066 -0.000000157 0.000000055 5 7 0.000000847 0.000000108 0.000000223 6 7 0.000000920 -0.000000845 0.000000095 7 7 0.000000873 -0.000000470 0.000000501 8 7 -0.000000143 0.000000119 0.000000049 9 7 -0.000000361 -0.000002186 -0.000001042 10 6 0.000000955 -0.000000836 0.000000360 11 6 0.000000995 0.000000034 0.000000567 12 6 0.000000247 -0.000000039 0.000000398 13 6 0.000000130 0.000000472 0.000000096 14 6 -0.000000232 0.000000635 0.000000249 15 6 -0.000000516 0.000000906 -0.000000012 16 6 -0.000000326 0.000000405 -0.000000056 17 6 -0.000000131 0.000000290 0.000000019 18 6 -0.000000198 -0.000000089 -0.000000197 19 6 -0.000000742 -0.000001601 -0.000001220 20 6 -0.000000193 -0.000000472 -0.000000299 21 6 -0.000000141 -0.000000702 -0.000000297 22 6 0.000000098 -0.000001163 -0.000000532 23 6 -0.000000303 -0.000001375 -0.000000729 24 6 -0.000000466 -0.000001247 -0.000000552 25 6 -0.000000338 -0.000000770 -0.000000597 26 6 -0.000000220 0.000000585 0.000000265 27 6 -0.000000026 0.000000371 -0.000000092 28 6 -0.000000210 0.000000589 0.000000160 29 6 -0.000000105 0.000000957 0.000000332 30 6 0.000000235 0.000001129 0.000000550 31 6 -0.000000012 0.000001002 0.000000526 32 1 0.000001031 -0.000001144 0.000000148 33 1 0.000000918 0.000000182 0.000000735 34 1 -0.000000190 -0.000000141 -0.000000255 35 1 -0.000000058 0.000000978 0.000000317 36 1 -0.000000015 0.000000276 0.000000071 37 1 0.000000090 -0.000000496 -0.000000167 38 1 -0.000000042 -0.000001206 -0.000000533 39 1 -0.000000705 -0.000001376 -0.000000959 40 1 -0.000000589 -0.000000657 -0.000000575 41 1 -0.000000299 0.000000074 -0.000000187 42 1 -0.000000079 0.000001110 0.000000413 43 1 0.000000303 0.000001426 0.000000752 44 1 0.000000630 0.000000500 0.000000550 45 1 0.000000523 0.000000047 0.000000376 46 1 -0.000000817 0.000000528 -0.000000285 47 1 -0.000000804 0.000001060 -0.000000065 48 1 -0.000000667 0.000001050 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002186 RMS 0.000000630 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 0.000000090 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 102 145 DE= -2.82D-11 DEPred=-1.46D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00275 0.00319 0.00369 0.00514 0.00678 Eigenvalues --- 0.00867 0.01021 0.01321 0.01565 0.01669 Eigenvalues --- 0.01852 0.01988 0.02122 0.02127 0.02140 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02245 0.02248 0.02265 0.02277 0.02290 Eigenvalues --- 0.02300 0.02309 0.02340 0.02355 0.02478 Eigenvalues --- 0.02531 0.02967 0.03106 0.03451 0.04406 Eigenvalues --- 0.04908 0.05025 0.05264 0.05502 0.05562 Eigenvalues --- 0.05622 0.05975 0.06762 0.07222 0.07378 Eigenvalues --- 0.07598 0.08538 0.08678 0.09632 0.12842 Eigenvalues --- 0.15290 0.15789 0.15869 0.15975 0.15979 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16021 Eigenvalues --- 0.16037 0.16101 0.16313 0.17539 0.17808 Eigenvalues --- 0.19190 0.19727 0.21543 0.22022 0.22310 Eigenvalues --- 0.22833 0.23148 0.23456 0.23502 0.23717 Eigenvalues --- 0.24176 0.24598 0.24978 0.25004 0.25073 Eigenvalues --- 0.25338 0.25768 0.25923 0.26934 0.27958 Eigenvalues --- 0.28443 0.29566 0.29767 0.30637 0.31629 Eigenvalues --- 0.33192 0.33845 0.34471 0.34588 0.34714 Eigenvalues --- 0.34761 0.35075 0.35181 0.35403 0.35510 Eigenvalues --- 0.35545 0.35579 0.35609 0.35657 0.35740 Eigenvalues --- 0.35995 0.36080 0.36173 0.36633 0.37913 Eigenvalues --- 0.40147 0.40778 0.41191 0.42816 0.42977 Eigenvalues --- 0.43628 0.45476 0.46118 0.46356 0.47069 Eigenvalues --- 0.47208 0.47461 0.47679 0.48151 0.48377 Eigenvalues --- 0.48738 0.50188 0.51278 0.51542 0.52557 Eigenvalues --- 0.52885 0.54006 0.55887 0.57127 0.60287 Eigenvalues --- 0.67174 0.69823 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.43050443D-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= 2.75467357D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.413161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926425 6.673789 2 9 0 -1.988844 10.819405 2.821678 3 9 0 2.368148 9.375480 -0.054395 4 8 0 1.084420 8.418263 4.470431 5 7 0 1.125784 11.197753 5.089103 6 7 0 2.143760 10.918677 5.934747 7 7 0 2.701419 12.623964 4.566413 8 7 0 -0.492434 7.381498 6.490007 9 7 0 3.769462 4.254671 11.989884 10 6 0 3.060368 11.797188 5.582678 11 6 0 1.479432 12.213736 4.284235 12 6 0 -0.101770 10.427955 5.116089 13 6 0 -0.055045 9.191340 4.179924 14 6 0 -1.351268 8.339409 4.374018 15 6 0 -1.369233 7.118137 3.444037 16 6 0 -1.478481 7.879638 5.803459 17 6 0 -2.193905 7.228562 8.034220 18 6 0 -0.874599 7.012625 7.765501 19 6 0 2.985449 4.722420 11.278450 20 6 0 0.120964 6.429657 8.682226 21 6 0 -0.114479 6.371223 10.060157 22 6 0 0.818234 5.809918 10.914102 23 6 0 2.013887 5.301712 10.397132 24 6 0 2.264372 5.361670 9.023634 25 6 0 1.322399 5.922153 8.177886 26 6 0 0.070076 9.649266 2.730205 27 6 0 1.179240 9.294620 1.966532 28 6 0 1.283832 9.733948 0.658678 29 6 0 0.321194 10.524508 0.058041 30 6 0 -0.790602 10.885548 0.808431 31 6 0 -0.892526 10.445723 2.114781 32 1 0 4.019169 11.848621 6.079426 33 1 0 0.823835 12.619210 3.527274 34 1 0 0.912127 7.972855 5.323123 35 1 0 -2.207678 8.975050 4.140851 36 1 0 -2.744177 7.002743 8.934823 37 1 0 -1.027552 6.781987 10.475303 38 1 0 0.628907 5.770734 11.980353 39 1 0 3.191603 4.967437 8.624423 40 1 0 1.511112 5.963252 7.112426 41 1 0 1.954122 8.677039 2.399294 42 1 0 0.441632 10.846940 -0.968922 43 1 0 -1.578954 11.502578 0.394476 44 1 0 -0.929810 11.080965 4.841731 45 1 0 -0.239740 10.104702 6.147106 46 1 0 -0.487254 6.499169 3.616926 47 1 0 -2.260348 6.514495 3.627472 48 1 0 -1.377477 7.428141 2.397803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918005 0.000000 3 F 8.714982 5.416650 0.000000 4 O 4.647688 4.234243 4.799820 0.000000 5 N 5.482238 3.871082 5.596403 2.847812 0.000000 6 N 5.977752 5.174888 6.188831 3.085206 1.352505 7 N 7.665845 5.319690 5.658232 4.506864 2.188586 8 N 2.551354 5.245482 7.415395 2.764061 4.375496 9 N 9.341984 12.661351 13.162485 9.004839 10.139832 10 C 7.255122 5.837270 6.174174 4.069226 2.084599 11 C 6.630298 4.013997 5.260155 3.820513 1.343540 12 C 4.117952 2.996431 5.825985 2.421319 1.449209 13 C 4.045219 2.869669 4.882134 1.407275 2.499332 14 C 2.847136 2.994435 5.875231 2.438870 3.849320 15 C 3.697726 3.804028 5.594877 2.960444 5.057136 16 C 1.734535 4.218260 7.165791 2.938629 4.278130 17 C 1.718370 6.332993 9.531384 4.986321 5.953867 18 C 2.540022 6.338336 8.789156 4.083020 5.355365 19 C 8.187359 11.551356 12.266434 7.976358 9.148569 20 C 3.984786 7.620184 9.489797 4.756261 6.054332 21 C 4.699643 8.700296 10.839426 6.072295 7.038822 22 C 6.072252 9.922801 11.637156 6.956667 7.940653 23 C 6.758154 10.190893 11.222990 6.760369 7.982932 24 C 6.291548 9.291984 9.926331 5.609519 7.129991 25 C 4.977346 7.977241 8.988299 4.475759 6.116469 26 C 5.273670 2.369966 3.620787 2.360646 3.012762 27 C 6.427593 3.618425 2.346101 2.654525 3.657216 28 C 7.590324 4.070281 1.346371 4.037357 4.668659 29 C 7.836051 3.613990 2.350091 4.948532 5.139281 30 C 6.924168 2.343784 3.605895 4.797233 4.700443 31 C 5.610808 1.356928 4.059894 3.683476 3.672291 32 H 8.043574 6.911471 6.816602 4.792596 3.126666 33 H 6.810119 3.412964 5.072972 4.313398 2.133313 34 H 4.118320 4.772390 5.745003 0.977321 3.240429 35 H 2.847628 2.278102 6.220821 3.355077 4.117228 36 H 2.453610 7.246239 10.609986 6.049186 6.882171 37 H 4.423348 8.706480 11.363605 6.572390 7.290198 38 H 6.768851 10.780678 12.682836 7.975953 8.785713 39 H 7.115209 9.734187 9.768869 5.796901 7.455396 40 H 4.919324 7.364946 7.983805 3.631705 5.625151 41 H 6.569767 4.507229 2.584536 2.261185 3.778256 42 H 8.867649 4.502956 2.590950 5.991512 6.106620 43 H 7.360457 2.554612 4.506179 5.763677 5.426606 44 H 4.183679 2.295774 6.144693 3.359310 2.073717 45 H 3.538512 3.824740 6.766939 2.721895 2.044208 46 H 4.193559 4.642373 5.468554 2.623271 5.181303 47 H 3.433483 4.388083 6.569959 3.939846 5.961139 48 H 4.592867 3.471902 4.882122 3.367056 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446287 6.433068 0.000000 9 N 9.149676 11.238047 7.628202 0.000000 10 C 1.317537 1.358380 5.739684 9.921929 0.000000 11 C 2.200613 1.319532 5.666057 11.312293 2.087780 12 C 2.439962 3.603120 3.364694 10.017232 3.477301 13 C 3.301188 4.419319 2.967039 9.999652 4.296972 14 C 4.615595 5.900737 2.476408 10.045316 5.734076 15 C 5.743593 6.938593 3.180577 10.374832 6.788864 16 C 4.730077 6.442863 1.300684 8.885558 5.999758 17 C 6.069603 8.068473 2.302822 7.749391 7.381720 18 C 5.264921 7.383034 1.381667 6.857042 6.568160 19 C 8.225400 10.371428 6.488109 1.157412 9.082939 20 C 5.638409 7.871982 2.467404 5.383559 6.859861 21 C 6.542018 8.786767 3.729542 4.825830 7.718068 22 C 7.256061 9.501093 4.874458 3.505117 8.324581 23 C 7.174960 9.385380 5.086530 2.591370 8.152626 24 C 6.358939 8.532218 4.254286 3.505622 7.340959 25 C 5.538192 7.736841 2.876151 4.827002 6.653697 26 C 4.022519 4.375438 4.426657 11.337053 4.657469 27 C 4.394837 4.490094 5.188097 11.514249 4.783095 28 C 5.475396 5.062820 6.534029 12.829538 5.626616 29 C 6.165451 5.513493 7.204907 13.912954 6.296380 30 C 5.906834 5.416524 6.681884 13.776342 6.201169 31 C 4.902536 4.865354 5.356505 12.553124 5.429377 32 H 2.098305 2.151006 6.362258 9.626211 1.081065 33 H 3.229542 2.145963 6.159868 12.257977 3.146822 34 H 3.250980 5.040535 1.919404 8.150764 4.394067 35 H 5.092226 6.131470 3.316625 10.936888 6.147816 36 H 6.944561 8.963016 3.345285 7.701480 8.241137 37 H 6.912747 9.107628 4.065508 5.629621 8.111788 38 H 8.083654 10.306725 5.830598 3.487353 9.119233 39 H 6.614347 8.679293 4.894441 3.488307 7.477629 40 H 5.132584 7.229392 2.532395 5.639946 6.226969 41 H 4.190505 4.564327 4.939432 10.715980 4.592717 42 H 7.110769 6.237339 8.277523 14.915198 7.119285 43 H 6.700309 6.081461 7.437695 14.683024 6.966171 44 H 3.266169 3.955057 4.073593 10.944293 4.121105 45 H 2.527593 4.182784 2.756316 9.188832 3.751507 46 H 5.641506 6.970099 3.005516 9.657320 6.672242 47 H 6.642026 7.926309 3.474381 10.554400 7.748529 48 H 6.090396 6.952470 4.187076 11.338868 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391221 1.551710 0.000000 14 C 4.799097 2.544394 1.563218 0.000000 15 C 5.897962 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976866 2.526381 1.506942 2.481671 17 C 7.239320 4.809224 4.825227 3.916771 4.664982 18 C 6.686720 4.391028 4.274907 3.672836 4.350959 19 C 10.358907 8.947556 8.922160 8.919692 9.277971 20 C 7.392113 5.362214 5.284751 4.937132 5.489382 21 C 8.368798 6.395393 6.521789 6.142929 6.775348 22 C 9.241277 7.469246 7.585894 7.340147 7.892929 23 C 9.242793 7.657924 7.619932 7.538553 7.942949 24 C 8.368323 6.821641 6.596029 6.599902 6.886230 25 C 7.400621 5.630730 5.344964 5.240327 5.575356 26 C 3.313276 2.515617 1.525463 2.537334 2.997963 27 C 3.739399 3.584012 2.536381 3.621034 3.662624 28 C 4.396848 4.719115 3.806072 4.763637 4.651822 29 C 4.696352 5.076620 4.348426 5.118539 5.091746 30 C 4.358710 4.386319 3.844262 4.417079 4.634072 31 C 3.668594 3.103781 2.557277 3.122684 3.614831 32 H 3.131498 4.464129 5.221922 6.638115 7.639217 33 H 1.080373 2.860537 3.598427 4.874909 5.922692 34 H 4.402975 2.664276 1.930552 2.481556 3.076705 35 H 4.909626 2.738042 2.163825 1.091717 2.153292 36 H 8.162187 5.770366 5.884764 4.952556 5.661495 37 H 8.609191 6.547620 6.810473 6.305238 7.047584 38 H 10.073028 8.327168 8.544883 8.268949 8.869992 39 H 8.618446 7.278185 6.937986 7.076285 7.229325 40 H 6.860628 5.149789 4.633894 4.619331 4.804917 41 H 4.035661 3.830585 2.733478 3.865117 3.816589 42 H 5.526375 6.123577 5.431235 6.168404 6.054536 43 H 4.998970 5.062659 4.689748 5.088638 5.344822 44 H 2.720004 1.089653 2.184922 2.812918 4.225002 45 H 3.297554 1.089277 2.176728 2.737808 4.183528 46 H 6.080249 4.222730 2.784162 2.169376 1.091283 47 H 6.848259 4.710692 3.511989 2.171191 1.091842 48 H 5.884086 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716496 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542439 4.933605 3.763201 2.452099 2.418957 25 C 4.161079 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761813 10.288135 6.767202 27 C 4.877260 7.243172 6.561539 10.529920 7.377568 28 C 6.126795 8.530547 7.910205 11.865516 8.754880 29 C 6.576017 8.989350 8.553840 12.909689 9.549055 30 C 5.870177 8.219175 7.962877 12.722579 9.092995 31 C 4.531500 6.861740 6.611893 11.479012 7.764489 32 H 6.786246 7.985515 7.083690 8.881507 7.164897 33 H 5.739793 7.647117 7.230563 11.274422 8.085674 34 H 2.440168 4.189446 3.174845 7.094358 3.780340 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742024 2.723897 4.581598 2.158321 38 H 6.858759 5.066112 4.644115 2.672999 3.401445 39 H 6.184532 5.870667 4.631904 2.673274 3.401507 40 H 3.784653 4.022172 2.686876 4.590108 2.148096 41 H 4.899689 7.145391 6.290319 9.774562 6.920002 42 H 7.639167 10.054615 9.629360 13.927630 10.618845 43 H 6.510982 8.775595 8.659550 13.611216 9.864636 44 H 3.387397 5.160516 5.010277 9.858585 6.122760 45 H 2.569725 3.956279 3.547280 8.105647 4.479163 46 H 2.769324 4.791364 4.198136 8.597410 5.102159 47 H 2.685117 4.464722 4.392234 9.448143 5.588236 48 H 3.436938 5.698736 5.407192 10.257775 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031676 9.070640 9.025597 7.925002 6.718401 27 C 8.702110 9.608979 9.365627 8.151582 7.069296 28 C 10.082212 10.990383 10.724513 9.489508 8.430288 29 C 10.838907 11.846032 11.706392 10.526761 9.387010 30 C 10.316526 11.422564 11.444981 10.360292 9.132849 31 C 8.963030 10.091850 10.173762 9.140342 7.882247 32 H 7.933168 8.371739 8.094798 7.336771 6.840989 33 H 9.088252 10.046478 10.107272 9.217212 8.168680 34 H 5.104766 5.995512 5.839045 4.726588 3.538838 35 H 6.797028 8.065429 8.393812 7.543031 6.170841 36 H 2.929250 4.246311 5.260326 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140565 1.082823 41 H 8.263457 9.056080 8.681119 7.414163 6.432776 42 H 11.915615 12.911998 12.743969 11.543905 10.425612 43 H 11.040873 12.198993 12.304974 11.266955 10.007021 44 H 7.076610 8.228808 8.539766 7.771837 6.543372 45 H 5.409855 6.502979 6.797814 6.086160 4.904902 46 H 6.455274 7.445009 7.325354 6.172345 4.940663 47 H 6.782678 7.941605 8.097422 7.135872 5.821788 48 H 7.837341 8.942435 8.944961 7.838049 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625814 5.612844 6.429496 7.189254 7.200333 33 H 3.166076 3.689868 4.094530 4.083626 3.606120 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046320 4.094280 36 H 7.308994 8.318833 9.600985 10.029785 9.215795 37 H 8.331423 9.142343 10.508220 11.151005 10.504464 38 H 10.045922 10.630016 12.013172 12.838792 12.368839 39 H 8.148942 8.191558 9.476935 10.606751 10.581669 40 H 5.904841 6.139086 7.478012 8.484416 8.322694 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988219 4.920630 4.975775 4.040430 45 H 3.461014 4.488533 5.708027 6.129241 5.423525 46 H 3.319639 3.649047 4.727766 5.433471 5.217277 47 H 4.007837 4.724255 5.633811 5.956963 5.404928 48 H 2.671946 3.194767 3.927323 4.236444 3.850219 31 32 33 34 35 31 C 0.000000 32 H 6.466164 0.000000 33 H 3.108870 4.161424 0.000000 34 H 4.434559 5.024665 4.982116 0.000000 35 H 2.827979 7.126648 4.779796 3.483583 0.000000 36 H 7.861024 8.796515 8.574205 5.230110 5.211525 37 H 9.129048 8.394278 9.261528 5.632537 6.806431 38 H 11.022695 9.124447 10.880908 7.017710 8.931498 39 H 9.437540 7.383263 9.494044 5.012696 8.081808 40 H 7.130672 6.480356 7.591274 2.756609 5.632991 41 H 3.363420 5.278895 4.253305 3.182830 4.521329 42 H 3.383811 7.967518 4.847969 6.933366 6.052487 43 H 2.132504 7.986074 4.103009 6.554082 4.562786 44 H 2.800210 5.158835 2.677548 3.644834 2.561066 45 H 4.099033 4.602623 3.783841 2.559398 3.028854 46 H 4.242166 7.415416 6.259544 2.653513 3.060121 47 H 4.428739 8.596355 6.840305 3.881579 2.514093 48 H 3.069378 7.887888 5.750537 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470188 0.000000 41 H 8.221340 8.814960 10.099480 7.351513 5.456603 42 H 11.091050 12.233259 13.909948 11.582882 9.502757 43 H 9.723363 11.145003 13.113399 11.541157 9.239237 44 H 6.056172 7.087164 9.032612 8.286738 6.107794 45 H 4.864743 5.513109 7.318784 6.656028 4.598798 46 H 5.798907 6.885437 8.468964 6.399626 4.061921 47 H 5.351678 6.963055 8.869702 7.555573 5.164561 48 H 6.691895 8.110855 9.929645 8.105699 5.719923 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478998 5.974890 4.514113 0.000000 45 H 4.571362 7.187005 6.069621 1.770110 0.000000 46 H 3.490854 6.387170 6.050627 4.763282 4.411683 47 H 4.893544 6.870052 5.983104 4.908911 4.829183 48 H 3.557991 5.131489 4.544771 4.417727 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490965292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000024 -0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1721 1454. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000014 0.000000741 0.000000276 2 9 0.000000269 0.000001129 0.000000639 3 9 -0.000000368 0.000000407 -0.000000105 4 8 -0.000000177 -0.000000069 -0.000000082 5 7 0.000000520 -0.000000141 0.000000515 6 7 0.000000645 -0.000000413 0.000000222 7 7 0.000001263 -0.000000465 0.000000468 8 7 -0.000000374 0.000000059 -0.000000270 9 7 -0.000000599 -0.000002073 -0.000001262 10 6 0.000000930 -0.000000877 0.000000249 11 6 0.000000868 -0.000000381 0.000000524 12 6 0.000000647 0.000000101 0.000000354 13 6 -0.000000031 0.000000553 0.000000088 14 6 -0.000000123 0.000000624 0.000000194 15 6 -0.000000623 0.000000868 -0.000000029 16 6 0.000000019 0.000000393 0.000000125 17 6 -0.000000160 0.000000255 0.000000109 18 6 -0.000000092 -0.000000045 -0.000000154 19 6 -0.000000172 -0.000001891 -0.000000769 20 6 -0.000000226 -0.000000544 -0.000000285 21 6 -0.000000065 -0.000000656 -0.000000371 22 6 -0.000000181 -0.000001112 -0.000000602 23 6 -0.000000436 -0.000001327 -0.000000718 24 6 -0.000000558 -0.000001119 -0.000000861 25 6 -0.000000450 -0.000000785 -0.000000581 26 6 0.000000083 0.000000513 0.000000243 27 6 -0.000000248 0.000000374 0.000000080 28 6 -0.000000271 0.000000557 0.000000207 29 6 0.000000005 0.000000984 0.000000304 30 6 0.000000136 0.000001127 0.000000517 31 6 0.000000302 0.000000862 0.000000553 32 1 0.000001011 -0.000001122 0.000000165 33 1 0.000000930 0.000000262 0.000000595 34 1 -0.000000117 -0.000000095 -0.000000146 35 1 -0.000000038 0.000000966 0.000000372 36 1 -0.000000020 0.000000246 0.000000108 37 1 0.000000042 -0.000000483 -0.000000149 38 1 -0.000000048 -0.000001247 -0.000000511 39 1 -0.000000621 -0.000001372 -0.000000952 40 1 -0.000000528 -0.000000590 -0.000000605 41 1 -0.000000307 0.000000106 -0.000000156 42 1 -0.000000077 0.000001102 0.000000402 43 1 0.000000236 0.000001444 0.000000728 44 1 0.000000690 0.000000475 0.000000602 45 1 0.000000576 0.000000042 0.000000308 46 1 -0.000000809 0.000000577 -0.000000280 47 1 -0.000000793 0.000001029 -0.000000062 48 1 -0.000000646 0.000001008 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000626 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 0.000000055 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 146 DE= -4.55D-13 DEPred=-3.41D-11 R= 1.33D-02 Trust test= 1.33D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00275 0.00319 0.00369 0.00514 0.00678 Eigenvalues --- 0.00867 0.01021 0.01321 0.01565 0.01669 Eigenvalues --- 0.01852 0.01988 0.02122 0.02127 0.02140 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02245 0.02248 0.02265 0.02277 0.02290 Eigenvalues --- 0.02300 0.02309 0.02340 0.02355 0.02478 Eigenvalues --- 0.02531 0.02967 0.03106 0.03451 0.04406 Eigenvalues --- 0.04908 0.05025 0.05264 0.05502 0.05562 Eigenvalues --- 0.05622 0.05975 0.06762 0.07222 0.07378 Eigenvalues --- 0.07598 0.08538 0.08678 0.09632 0.12842 Eigenvalues --- 0.15290 0.15789 0.15869 0.15975 0.15979 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16021 Eigenvalues --- 0.16037 0.16101 0.16313 0.17539 0.17808 Eigenvalues --- 0.19190 0.19727 0.21543 0.22022 0.22310 Eigenvalues --- 0.22833 0.23148 0.23456 0.23502 0.23717 Eigenvalues --- 0.24176 0.24598 0.24978 0.25004 0.25073 Eigenvalues --- 0.25338 0.25768 0.25923 0.26934 0.27958 Eigenvalues --- 0.28443 0.29566 0.29767 0.30637 0.31629 Eigenvalues --- 0.33192 0.33845 0.34471 0.34588 0.34714 Eigenvalues --- 0.34761 0.35075 0.35181 0.35403 0.35510 Eigenvalues --- 0.35545 0.35579 0.35609 0.35657 0.35740 Eigenvalues --- 0.35995 0.36080 0.36173 0.36633 0.37913 Eigenvalues --- 0.40147 0.40778 0.41191 0.42816 0.42977 Eigenvalues --- 0.43628 0.45476 0.46118 0.46356 0.47069 Eigenvalues --- 0.47208 0.47461 0.47679 0.48151 0.48377 Eigenvalues --- 0.48738 0.50188 0.51278 0.51542 0.52557 Eigenvalues --- 0.52885 0.54006 0.55887 0.57127 0.60287 Eigenvalues --- 0.67174 0.69823 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.10372429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75467356D-03 Quartic linear search produced a step of -0.55473. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 -0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 -0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 -0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 -0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 -0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 -0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86991 0.00000 -0.00000 0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 0.00000 1.91181 A25 1.91409 -0.00000 -0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 0.00000 1.94770 A28 1.93270 0.00000 -0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 0.00000 0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 0.00000 -0.00000 0.00000 -0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 0.00000 1.88807 A39 1.98332 0.00000 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0.00000 3.13789 D100 0.00429 -0.00000 -0.00000 -0.00000 -0.00000 0.00429 D101 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12678 D102 0.01497 -0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 -0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 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 0.000016 0.000004 NO Predicted change in Energy=-1.269203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978125 7.926444 6.673797 2 9 0 -1.988855 10.819393 2.821665 3 9 0 2.368156 9.375486 -0.054388 4 8 0 1.084419 8.418278 4.470437 5 7 0 1.125775 11.197760 5.089108 6 7 0 2.143733 10.918696 5.934777 7 7 0 2.701430 12.623947 4.566415 8 7 0 -0.492434 7.381498 6.490006 9 7 0 3.769463 4.254650 11.989870 10 6 0 3.060354 11.797192 5.582706 11 6 0 1.479446 12.213720 4.284223 12 6 0 -0.101782 10.427965 5.116084 13 6 0 -0.055050 9.191347 4.179924 14 6 0 -1.351268 8.339410 4.374019 15 6 0 -1.369226 7.118135 3.444041 16 6 0 -1.478480 7.879642 5.803461 17 6 0 -2.193899 7.228579 8.034227 18 6 0 -0.874595 7.012631 7.765503 19 6 0 2.985451 4.722404 11.278439 20 6 0 0.120967 6.429658 8.682225 21 6 0 -0.114470 6.371229 10.060157 22 6 0 0.818242 5.809918 10.914099 23 6 0 2.013889 5.301703 10.397125 24 6 0 2.264368 5.361658 9.023626 25 6 0 1.322396 5.922145 8.177881 26 6 0 0.070072 9.649268 2.730204 27 6 0 1.179241 9.294625 1.966535 28 6 0 1.283835 9.733950 0.658680 29 6 0 0.321194 10.524502 0.058037 30 6 0 -0.790607 10.885537 0.808422 31 6 0 -0.892532 10.445717 2.114774 32 1 0 4.019145 11.848630 6.079472 33 1 0 0.823866 12.619182 3.527240 34 1 0 0.912127 7.972868 5.323128 35 1 0 -2.207681 8.975046 4.140849 36 1 0 -2.744169 7.002766 8.934834 37 1 0 -1.027539 6.782000 10.475306 38 1 0 0.628919 5.770737 11.980351 39 1 0 3.191596 4.967417 8.624411 40 1 0 1.511105 5.963242 7.112420 41 1 0 1.954126 8.677051 2.399302 42 1 0 0.441633 10.846931 -0.968927 43 1 0 -1.578962 11.502560 0.394463 44 1 0 -0.929819 11.080975 4.841717 45 1 0 -0.239760 10.104716 6.147101 46 1 0 -0.487242 6.499174 3.616930 47 1 0 -2.260337 6.514487 3.627479 48 1 0 -1.377474 7.428136 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918001 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647684 4.234244 4.799820 0.000000 5 N 5.482221 3.871095 5.596405 2.847804 0.000000 6 N 5.977721 5.174902 6.188858 3.085211 1.352506 7 N 7.665830 5.319713 5.658215 4.506838 2.188586 8 N 2.551354 5.245486 7.415393 2.764061 4.375496 9 N 9.341984 12.661361 13.162477 9.004839 10.139841 10 C 7.255095 5.837289 6.174190 4.069216 2.084599 11 C 6.630290 4.014017 5.260126 3.820485 1.343540 12 C 4.117940 2.996434 5.825984 2.421318 1.449209 13 C 4.045214 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697734 3.804024 5.594879 2.960445 5.057135 16 C 1.734535 4.218261 7.165791 2.938628 4.278124 17 C 1.718370 6.332992 9.531383 4.986317 5.953852 18 C 2.540022 6.338339 8.789153 4.083018 5.355359 19 C 8.187359 11.551364 12.266426 7.976359 9.148576 20 C 3.984786 7.620189 9.489793 4.756259 6.054331 21 C 4.699643 8.700301 10.839420 6.072291 7.038816 22 C 6.072252 9.922808 11.637148 6.956664 7.940651 23 C 6.758154 10.190901 11.222983 6.760369 7.982937 24 C 6.291547 9.291991 9.926325 5.609522 7.130001 25 C 4.977345 7.977246 8.988294 4.475762 6.116476 26 C 5.273667 2.369966 3.620786 2.360646 3.012767 27 C 6.427591 3.618425 2.346101 2.654525 3.657218 28 C 7.590323 4.070281 1.346371 4.037357 4.668663 29 C 7.836051 3.613990 2.350091 4.948532 5.139290 30 C 6.924167 2.343784 3.605895 4.797233 4.700455 31 C 5.610805 1.356928 4.059894 3.683476 3.672301 32 H 8.043542 6.911490 6.816630 4.792590 3.126666 33 H 6.810122 3.412986 5.072913 4.313364 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240423 35 H 2.847626 2.278101 6.220824 3.355078 4.117230 36 H 2.453610 7.246238 10.609984 6.049181 6.882153 37 H 4.423348 8.706485 11.363599 6.572383 7.290186 38 H 6.768852 10.780686 12.682827 7.975949 8.785708 39 H 7.115208 9.734194 9.768863 5.796906 7.455411 40 H 4.919323 7.364950 7.983801 3.631712 5.625162 41 H 6.569766 4.507229 2.584536 2.261185 3.778254 42 H 8.867650 4.502956 2.590950 5.991511 6.106629 43 H 7.360455 2.554612 4.506179 5.763676 5.426620 44 H 4.183676 2.295777 6.144687 3.359310 2.073718 45 H 3.538491 3.824738 6.766939 2.721898 2.044206 46 H 4.193570 4.642368 5.468551 2.623272 5.181298 47 H 3.433496 4.388081 6.569962 3.939847 5.961137 48 H 4.592874 3.471896 4.882128 3.367061 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433058 0.000000 9 N 9.149681 11.238038 7.628201 0.000000 10 C 1.317537 1.358380 5.739673 9.921922 0.000000 11 C 2.200613 1.319532 5.666053 11.312294 2.087780 12 C 2.439961 3.603120 3.364704 10.017250 3.477301 13 C 3.301195 4.419310 2.967042 9.999657 4.296971 14 C 4.615594 5.900732 2.476407 10.045314 5.734072 15 C 5.743597 6.938583 3.180570 10.374819 6.788861 16 C 4.730065 6.442853 1.300684 8.885558 5.999745 17 C 6.069572 8.068455 2.302822 7.749391 7.381691 18 C 5.264903 7.383020 1.381667 6.857042 6.568139 19 C 8.225402 10.371418 6.488109 1.157412 9.082930 20 C 5.638396 7.871969 2.467404 5.383559 6.859842 21 C 6.541995 8.786750 3.729542 4.825830 7.718041 22 C 7.256044 9.501077 4.874458 3.505118 8.324558 23 C 7.174958 9.385369 5.086530 2.591370 8.152613 24 C 6.358947 8.532209 4.254285 3.505622 7.340955 25 C 5.538197 7.736831 2.876150 4.827002 6.653691 26 C 4.022537 4.375435 4.426658 11.337055 4.657481 27 C 4.394860 4.490080 5.188096 11.514245 4.783107 28 C 5.475422 5.062811 6.534027 12.829534 5.626635 29 C 6.165477 5.513498 7.204907 13.912952 6.296403 30 C 5.906858 5.416540 6.681885 13.776345 6.201193 31 C 4.902554 4.865367 5.356507 12.553129 5.429396 32 H 2.098305 2.151006 6.362244 9.626198 1.081065 33 H 3.229542 2.145963 6.159867 12.257979 3.146822 34 H 3.250980 5.040511 1.919404 8.150765 4.394054 35 H 5.092225 6.131473 3.316626 10.936888 6.147817 36 H 6.944525 8.962996 3.345285 7.701480 8.241102 37 H 6.912714 9.107609 4.065508 5.629621 8.111754 38 H 8.083632 10.306708 5.830598 3.487353 9.119205 39 H 6.614368 8.679288 4.894440 3.488307 7.477634 40 H 5.132600 7.229384 2.532393 5.639946 6.226971 41 H 4.190526 4.564300 4.939430 10.715974 4.592720 42 H 7.110796 6.237346 8.277522 14.915195 7.119311 43 H 6.700331 6.081485 7.437697 14.683029 6.966199 44 H 3.266165 3.955063 4.073609 10.944316 4.121105 45 H 2.527585 4.182786 2.756328 9.188857 3.751502 46 H 5.641509 6.970079 3.005509 9.657306 6.672234 47 H 6.642026 7.926300 3.474370 10.554380 7.748524 48 H 6.090408 6.952465 4.187071 11.338857 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391208 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976867 2.526380 1.506942 2.481671 17 C 7.239312 4.809219 4.825225 3.916771 4.664986 18 C 6.686714 4.391032 4.274907 3.672835 4.350956 19 C 10.358906 8.947573 8.922164 8.919691 9.277960 20 C 7.392108 5.362223 5.284753 4.937131 5.489376 21 C 8.368793 6.395399 6.521790 6.142928 6.775343 22 C 9.241273 7.469256 7.585896 7.340146 7.892922 23 C 9.242791 7.657939 7.619936 7.538551 7.942939 24 C 8.368322 6.821658 6.596034 6.599900 6.886217 25 C 7.400618 5.630745 5.344969 5.240325 5.575344 26 C 3.313265 2.515617 1.525463 2.537334 2.997962 27 C 3.739373 3.584012 2.536381 3.621035 3.662625 28 C 4.396827 4.719115 3.806072 4.763638 4.651823 29 C 4.696344 5.076619 4.348426 5.118540 5.091746 30 C 4.358715 4.386320 3.844262 4.417079 4.634070 31 C 3.668600 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221924 6.638112 7.639216 33 H 1.080373 2.860539 3.598408 4.874904 5.922676 34 H 4.402954 2.664279 1.930553 2.481555 3.076704 35 H 4.909630 2.738041 2.163825 1.091717 2.153292 36 H 8.162178 5.770359 5.884761 4.952557 5.661499 37 H 8.609185 6.547621 6.810472 6.305238 7.047583 38 H 10.073024 8.327176 8.544884 8.268948 8.869986 39 H 8.618445 7.278206 6.937993 7.076282 7.229309 40 H 6.860625 5.149807 4.633900 4.619328 4.804903 41 H 4.035626 3.830583 2.733478 3.865118 3.816591 42 H 5.526368 6.123577 5.431235 6.168405 6.054537 43 H 4.998984 5.062660 4.689747 5.088638 5.344820 44 H 2.720013 1.089653 2.184922 2.812924 4.225006 45 H 3.297558 1.089277 2.176728 2.737804 4.183526 46 H 6.080229 4.222729 2.784160 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244455 2.834372 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761813 10.288136 6.767203 27 C 4.877259 7.243170 6.561537 10.529917 7.377565 28 C 6.126794 8.530546 7.910204 11.865512 8.754877 29 C 6.576017 8.989350 8.553840 12.909687 9.549055 30 C 5.870178 8.219175 7.962878 12.722581 9.092997 31 C 4.531500 6.861739 6.611894 11.479017 7.764491 32 H 6.786230 7.985478 7.083663 8.881491 7.164871 33 H 5.739793 7.647120 7.230564 11.274424 8.085675 34 H 2.440166 4.189442 3.174842 7.094358 3.780339 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644114 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784651 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290316 9.774556 6.919998 42 H 7.639167 10.054615 9.629360 13.927628 10.618844 43 H 6.510983 8.775595 8.659551 13.611221 9.864638 44 H 3.387405 5.160521 5.010289 9.858608 6.122777 45 H 2.569721 3.956269 3.547284 8.105671 4.479177 46 H 2.769325 4.791370 4.198135 8.597397 5.102152 47 H 2.685116 4.464725 4.392228 9.448124 5.588225 48 H 3.436938 5.698738 5.407189 10.257765 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031676 9.070640 9.025599 7.925005 6.718403 27 C 8.702106 9.608975 9.365624 8.151580 7.069295 28 C 10.082208 10.990378 10.724509 9.489504 8.430285 29 C 10.838906 11.846030 11.706391 10.526759 9.387009 30 C 10.316527 11.422566 11.444983 10.360294 9.132850 31 C 8.963032 10.091853 10.173766 9.140345 7.882250 32 H 7.933130 8.371705 8.094778 7.336763 6.840979 33 H 9.088257 10.046482 10.107274 9.217210 8.168678 34 H 5.104762 5.995509 5.839045 4.726591 3.538841 35 H 6.797029 8.065430 8.393813 7.543031 6.170840 36 H 2.929250 4.246310 5.260326 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263451 9.056073 8.681113 7.414159 6.432773 42 H 11.915614 12.911996 12.743966 11.543903 10.425610 43 H 11.040876 12.198996 12.304977 11.266957 10.007022 44 H 7.076625 8.228826 8.539787 7.771858 6.543392 45 H 5.409864 6.502994 6.797836 6.086185 4.904925 46 H 6.455269 7.445001 7.325342 6.172330 4.940650 47 H 6.782670 7.941593 8.097404 7.135851 5.821769 48 H 7.837337 8.942429 8.944952 7.838038 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612864 6.429524 7.189286 7.200363 33 H 3.166048 3.689819 4.094480 4.083592 3.606108 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308991 8.318831 9.600984 10.029785 9.215795 37 H 8.331422 9.142338 10.508216 11.151004 10.504466 38 H 10.045921 10.630012 12.013167 12.838790 12.368841 39 H 8.148945 8.191557 9.476932 10.606750 10.581671 40 H 5.904844 6.139086 7.478010 8.484414 8.322695 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975770 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319635 3.649044 4.727762 5.433466 5.217272 47 H 4.007838 4.724257 5.633814 5.956965 5.404930 48 H 2.671948 3.194772 3.927327 4.236446 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466186 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024654 4.982092 0.000000 35 H 2.827980 7.126648 4.779804 3.483582 0.000000 36 H 7.861023 8.796471 8.574210 5.230106 5.211525 37 H 9.129050 8.394231 9.261534 5.632531 6.806433 38 H 11.022698 9.124406 10.880914 7.017706 8.931500 39 H 9.437544 7.383268 9.494040 5.012702 8.081807 40 H 7.130674 6.480357 7.591268 2.756617 5.632989 41 H 3.363420 5.278908 4.253249 3.182829 4.521330 42 H 3.383811 7.967554 4.847936 6.933365 6.052489 43 H 2.132504 7.986106 4.103013 6.554082 4.562787 44 H 2.800208 5.158835 2.677563 3.644839 2.561071 45 H 4.099031 4.602617 3.783849 2.559404 3.028847 46 H 4.242161 7.415411 6.259517 2.653511 3.060121 47 H 4.428740 8.596350 6.840297 3.881575 2.514095 48 H 3.069376 7.887897 5.750519 3.754532 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814953 10.099472 7.351510 5.456602 42 H 11.091050 12.233258 13.909946 11.582879 9.502755 43 H 9.723363 11.145006 13.113403 11.541159 9.239237 44 H 6.056175 7.087175 9.032629 8.286761 6.107814 45 H 4.864731 5.513111 7.318796 6.656057 4.598823 46 H 5.798915 6.885436 8.468957 6.399608 4.061904 47 H 5.351684 6.963051 8.869691 7.555549 5.164538 48 H 6.691899 8.110854 9.929640 8.105685 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490852 6.387165 6.050621 4.763284 4.411682 47 H 4.893547 6.870055 5.983105 4.908917 4.829178 48 H 3.557998 5.131491 4.544768 4.417729 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494562172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000012 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1404 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2968 2762. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000063 0.000000687 0.000000243 2 9 0.000000397 0.000001128 0.000000677 3 9 -0.000000423 0.000000389 -0.000000060 4 8 -0.000000138 -0.000000084 -0.000000129 5 7 0.000000806 -0.000000167 0.000000286 6 7 0.000000881 -0.000000835 0.000000132 7 7 0.000000927 -0.000000519 0.000000514 8 7 -0.000000140 0.000000122 0.000000021 9 7 -0.000000569 -0.000002044 -0.000001226 10 6 0.000000906 -0.000000756 0.000000204 11 6 0.000000935 0.000000142 0.000000616 12 6 0.000000426 0.000000179 0.000000431 13 6 0.000000061 0.000000279 0.000000221 14 6 -0.000000190 0.000000659 0.000000138 15 6 -0.000000612 0.000000845 -0.000000059 16 6 -0.000000170 0.000000490 0.000000090 17 6 -0.000000037 0.000000225 0.000000045 18 6 -0.000000162 -0.000000089 -0.000000160 19 6 -0.000000105 -0.000001987 -0.000000681 20 6 -0.000000226 -0.000000514 -0.000000343 21 6 -0.000000114 -0.000000678 -0.000000392 22 6 -0.000000341 -0.000001036 -0.000000479 23 6 -0.000000418 -0.000001295 -0.000000877 24 6 -0.000000453 -0.000001138 -0.000000943 25 6 -0.000000503 -0.000000725 -0.000000565 26 6 0.000000022 0.000000547 0.000000260 27 6 -0.000000122 0.000000337 0.000000001 28 6 -0.000000171 0.000000583 0.000000051 29 6 -0.000000052 0.000000948 0.000000382 30 6 0.000000176 0.000001151 0.000000545 31 6 0.000000045 0.000001013 0.000000449 32 1 0.000001012 -0.000001181 0.000000155 33 1 0.000000927 0.000000211 0.000000725 34 1 -0.000000206 -0.000000123 -0.000000153 35 1 -0.000000025 0.000000976 0.000000348 36 1 -0.000000040 0.000000243 0.000000058 37 1 0.000000083 -0.000000535 -0.000000155 38 1 -0.000000036 -0.000001263 -0.000000483 39 1 -0.000000615 -0.000001360 -0.000000937 40 1 -0.000000529 -0.000000618 -0.000000567 41 1 -0.000000309 0.000000057 -0.000000154 42 1 -0.000000068 0.000001106 0.000000405 43 1 0.000000292 0.000001449 0.000000753 44 1 0.000000634 0.000000452 0.000000560 45 1 0.000000531 0.000000072 0.000000383 46 1 -0.000000787 0.000000550 -0.000000252 47 1 -0.000000788 0.000001069 -0.000000069 48 1 -0.000000650 0.000001039 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000628 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 0.000000085 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 147 DE= 2.59D-11 DEPred=-1.27D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00275 0.00319 0.00369 0.00514 0.00678 Eigenvalues --- 0.00867 0.01021 0.01321 0.01565 0.01669 Eigenvalues --- 0.01852 0.01988 0.02122 0.02127 0.02140 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02245 0.02248 0.02265 0.02277 0.02290 Eigenvalues --- 0.02300 0.02309 0.02340 0.02355 0.02478 Eigenvalues --- 0.02531 0.02967 0.03106 0.03451 0.04406 Eigenvalues --- 0.04908 0.05025 0.05264 0.05502 0.05562 Eigenvalues --- 0.05622 0.05975 0.06762 0.07222 0.07378 Eigenvalues --- 0.07598 0.08538 0.08678 0.09632 0.12842 Eigenvalues --- 0.15290 0.15789 0.15869 0.15975 0.15979 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16021 Eigenvalues --- 0.16037 0.16101 0.16313 0.17539 0.17808 Eigenvalues --- 0.19190 0.19727 0.21543 0.22022 0.22310 Eigenvalues --- 0.22833 0.23148 0.23456 0.23502 0.23717 Eigenvalues --- 0.24176 0.24598 0.24978 0.25004 0.25073 Eigenvalues --- 0.25338 0.25768 0.25923 0.26934 0.27958 Eigenvalues --- 0.28443 0.29566 0.29767 0.30637 0.31629 Eigenvalues --- 0.33192 0.33845 0.34471 0.34588 0.34714 Eigenvalues --- 0.34761 0.35075 0.35181 0.35403 0.35510 Eigenvalues --- 0.35545 0.35579 0.35609 0.35657 0.35740 Eigenvalues --- 0.35995 0.36080 0.36173 0.36633 0.37913 Eigenvalues --- 0.40147 0.40778 0.41191 0.42816 0.42977 Eigenvalues --- 0.43628 0.45476 0.46118 0.46356 0.47069 Eigenvalues --- 0.47208 0.47461 0.47679 0.48151 0.48377 Eigenvalues --- 0.48738 0.50188 0.51278 0.51542 0.52557 Eigenvalues --- 0.52885 0.54006 0.55887 0.57127 0.60287 Eigenvalues --- 0.67174 0.69823 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.95081743D-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= 2.75467359D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86264 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11332 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25983 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85725 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91520 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 -0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 -0.00000 -0.00000 -3.11458 D5 1.27170 -0.00000 0.00000 -0.00002 -0.00002 1.27168 D6 -0.83568 -0.00000 0.00000 -0.00002 -0.00002 -0.83570 D7 -2.93454 0.00000 0.00000 -0.00002 -0.00002 -2.93456 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 0.00000 0.00001 0.00001 3.11833 D10 -0.00146 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-8.946353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978146 7.926377 6.673769 2 9 0 -1.988822 10.819437 2.821705 3 9 0 2.368120 9.375455 -0.054415 4 8 0 1.084416 8.418233 4.470416 5 7 0 1.125814 11.197733 5.089097 6 7 0 2.143819 10.918629 5.934696 7 7 0 2.701428 12.623965 4.566402 8 7 0 -0.492436 7.381505 6.490010 9 7 0 3.769468 4.254738 11.989919 10 6 0 3.060413 11.797154 5.582625 11 6 0 1.479431 12.213745 4.284252 12 6 0 -0.101742 10.427938 5.116099 13 6 0 -0.055040 9.191329 4.179924 14 6 0 -1.351272 8.339414 4.374019 15 6 0 -1.369260 7.118149 3.444028 16 6 0 -1.478485 7.879631 5.803457 17 6 0 -2.193922 7.228514 8.034202 18 6 0 -0.874608 7.012608 7.765496 19 6 0 2.985452 4.722471 11.278477 20 6 0 0.120957 6.429655 8.682228 21 6 0 -0.114517 6.371172 10.060152 22 6 0 0.818198 5.809884 10.914105 23 6 0 2.013887 5.301744 10.397151 24 6 0 2.264402 5.361751 9.023660 25 6 0 1.322425 5.922216 8.177904 26 6 0 0.070077 9.649265 2.730207 27 6 0 1.179228 9.294604 1.966522 28 6 0 1.283816 9.733938 0.658670 29 6 0 0.321187 10.524519 0.058047 30 6 0 -0.790597 10.885573 0.808448 31 6 0 -0.892516 10.445742 2.114796 32 1 0 4.019231 11.848571 6.079342 33 1 0 0.823807 12.619245 3.527329 34 1 0 0.912128 7.972835 5.323113 35 1 0 -2.207676 8.975068 4.140862 36 1 0 -2.744201 7.002674 8.934795 37 1 0 -1.027619 6.781885 10.475287 38 1 0 0.628846 5.770662 11.980350 39 1 0 3.191661 4.967570 8.624461 40 1 0 1.511164 5.963351 7.112451 41 1 0 1.954103 8.677007 2.399273 42 1 0 0.441621 10.846955 -0.968916 43 1 0 -1.578942 11.502620 0.394504 44 1 0 -0.929784 11.080953 4.841760 45 1 0 -0.239697 10.104677 6.147115 46 1 0 -0.487287 6.499169 3.616907 47 1 0 -2.260381 6.514517 3.627464 48 1 0 -1.377507 7.428162 2.397797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918024 0.000000 3 F 8.714979 5.416650 0.000000 4 O 4.647699 4.234244 4.799819 0.000000 5 N 5.482285 3.871064 5.596404 2.847823 0.000000 6 N 5.977820 5.174870 6.188792 3.085195 1.352505 7 N 7.665892 5.319656 5.658256 4.506897 2.188586 8 N 2.551354 5.245476 7.415398 2.764061 4.375487 9 N 9.341985 12.661332 13.162504 9.004839 10.139794 10 C 7.255186 5.837242 6.174149 4.069236 2.084599 11 C 6.630333 4.013966 5.260199 3.820550 1.343540 12 C 4.117990 2.996429 5.825990 2.421320 1.449209 13 C 4.045234 2.869670 4.882134 1.407275 2.499333 14 C 2.847134 2.994439 5.875227 2.438869 3.849321 15 C 3.697699 3.804035 5.594867 2.960441 5.057138 16 C 1.734535 4.218264 7.165789 2.938631 4.278140 17 C 1.718370 6.333003 9.531385 4.986332 5.953905 18 C 2.540023 6.338336 8.789160 4.083027 5.355377 19 C 8.187360 11.551338 12.266451 7.976359 9.148536 20 C 3.984786 7.620177 9.489806 4.756266 6.054329 21 C 4.699640 8.700299 10.839450 6.072319 7.038856 22 C 6.072250 9.922799 11.637181 6.956687 7.940671 23 C 6.758155 10.190878 11.223005 6.760371 7.982906 24 C 6.291550 9.291959 9.926330 5.609500 7.129927 25 C 4.977349 7.977219 8.988294 4.475737 6.116410 26 C 5.273679 2.369966 3.620786 2.360646 3.012755 27 C 6.427595 3.618425 2.346101 2.654524 3.657215 28 C 7.590324 4.070282 1.346371 4.037356 4.668655 29 C 7.836053 3.613990 2.350091 4.948531 5.139271 30 C 6.924176 2.343784 3.605895 4.797233 4.700429 31 C 5.610819 1.356929 4.059894 3.683476 3.672276 32 H 8.043646 6.911441 6.816557 4.792598 3.126666 33 H 6.810135 3.412930 5.073062 4.313447 2.133313 34 H 4.118332 4.772390 5.745004 0.977321 3.240431 35 H 2.847630 2.278107 6.220817 3.355077 4.117225 36 H 2.453609 7.246251 10.609987 6.049199 6.882218 37 H 4.423343 8.706496 11.363639 6.572428 7.290270 38 H 6.768848 10.780682 12.682870 7.975982 8.785753 39 H 7.115213 9.734153 9.768856 5.796865 7.455297 40 H 4.919331 7.364915 7.983783 3.631654 5.625051 41 H 6.569768 4.507229 2.584536 2.261183 3.778264 42 H 8.867651 4.502956 2.590950 5.991511 6.106610 43 H 7.360466 2.554612 4.506179 5.763676 5.426588 44 H 4.183706 2.295774 6.144707 3.359311 2.073715 45 H 3.538567 3.824746 6.766938 2.721890 2.044210 46 H 4.193532 4.642378 5.468544 2.623268 5.181307 47 H 3.433440 4.388090 6.569949 3.939844 5.961140 48 H 4.592843 3.471909 4.882111 3.367054 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446287 6.433073 0.000000 9 N 9.149640 11.238028 7.628204 0.000000 10 C 1.317537 1.358380 5.739691 9.921906 0.000000 11 C 2.200613 1.319532 5.666055 11.312266 2.087780 12 C 2.439964 3.603119 3.364674 10.017189 3.477302 13 C 3.301177 4.419329 2.967032 9.999641 4.296969 14 C 4.615596 5.900743 2.476410 10.045321 5.734079 15 C 5.743587 6.938604 3.180595 10.374868 6.788865 16 C 4.730097 6.442878 1.300684 8.885560 5.999779 17 C 6.069669 8.068518 2.302822 7.749391 7.381785 18 C 5.264953 7.383059 1.381667 6.857043 6.568196 19 C 8.225371 10.371414 6.488111 1.157412 9.082923 20 C 5.638422 7.871997 2.467405 5.383560 6.859883 21 C 6.542082 8.786823 3.729545 4.825830 7.718142 22 C 7.256106 9.501136 4.874461 3.505117 8.324639 23 C 7.174942 9.385375 5.086532 2.591370 8.152621 24 C 6.358863 8.532168 4.254285 3.505623 7.340897 25 C 5.538124 7.736798 2.876149 4.827003 6.653644 26 C 4.022492 4.375438 4.426655 11.337049 4.657449 27 C 4.394803 4.490112 5.188097 11.514255 4.783076 28 C 5.475358 5.062830 6.534030 12.829548 5.626588 29 C 6.165413 5.513482 7.204907 13.912957 6.296343 30 C 5.906801 5.416499 6.681882 13.776337 6.201131 31 C 4.902508 4.865333 5.356502 12.553114 5.429347 32 H 2.098305 2.151006 6.362269 9.626193 1.081065 33 H 3.229542 2.145963 6.159862 12.257949 3.146821 34 H 3.250969 5.040557 1.919406 8.150763 4.394075 35 H 5.092227 6.131463 3.316623 10.936885 6.147814 36 H 6.944641 8.963071 3.345285 7.701482 8.241216 37 H 6.912861 9.107723 4.065513 5.629620 8.111910 38 H 8.083728 10.306793 5.830602 3.487352 9.119321 39 H 6.614221 8.679202 4.894439 3.488309 7.477513 40 H 5.132459 7.229306 2.532391 5.639946 6.226861 41 H 4.190475 4.564364 4.939434 10.715993 4.592709 42 H 7.110729 6.237326 8.277523 14.915203 7.119244 43 H 6.700277 6.081423 7.437693 14.683015 6.966130 44 H 3.266174 3.955048 4.073564 10.944238 4.121104 45 H 2.527606 4.182784 2.756287 9.188772 3.751514 46 H 5.641497 6.970119 3.005539 9.657368 6.672246 47 H 6.642025 7.926317 3.474401 10.554446 7.748533 48 H 6.090382 6.952476 4.187092 11.338905 6.994738 11 12 13 14 15 11 C 0.000000 12 C 2.526101 0.000000 13 C 3.391236 1.551711 0.000000 14 C 4.799102 2.544394 1.563218 0.000000 15 C 5.897975 3.918817 2.562575 1.535153 0.000000 16 C 5.462764 2.976869 2.526382 1.506943 2.481671 17 C 7.239349 4.809247 4.825238 3.916771 4.664970 18 C 6.686732 4.391025 4.274909 3.672838 4.350966 19 C 10.358884 8.947515 8.922150 8.919697 9.278005 20 C 7.392114 5.362195 5.284749 4.937135 5.489400 21 C 8.368832 6.395402 6.521803 6.142935 6.775356 22 C 9.241299 7.469243 7.585903 7.340153 7.892945 23 C 9.242777 7.657888 7.619924 7.538557 7.942979 24 C 8.368272 6.821578 6.596004 6.599904 6.886271 25 C 7.400575 5.630669 5.344938 5.240329 5.575393 26 C 3.313291 2.515618 1.525463 2.537333 2.997962 27 C 3.739436 3.584015 2.536381 3.621030 3.662618 28 C 4.396880 4.719119 3.806073 4.763634 4.651815 29 C 4.696364 5.076622 4.348426 5.118537 5.091742 30 C 4.358702 4.386321 3.844262 4.417079 4.634071 31 C 3.668584 3.103782 2.557278 3.122685 3.614833 32 H 3.131498 4.464130 5.221916 6.638118 7.639214 33 H 1.080374 2.860534 3.598452 4.874916 5.922713 34 H 4.402997 2.664267 1.930551 2.481560 3.076715 35 H 4.909618 2.738042 2.163824 1.091717 2.153292 36 H 8.162222 5.770395 5.884777 4.952555 5.661477 37 H 8.609258 6.547660 6.810502 6.305246 7.047581 38 H 10.073070 8.327180 8.544900 8.268955 8.870002 39 H 8.618363 7.278099 6.937948 7.076286 7.229375 40 H 6.860549 5.149701 4.633849 4.619331 4.804968 41 H 4.035713 3.830588 2.733478 3.865112 3.816581 42 H 5.526386 6.123580 5.431235 6.168402 6.054532 43 H 4.998948 5.062659 4.689748 5.088639 5.344824 44 H 2.719991 1.089653 2.184922 2.812911 4.224998 45 H 3.297549 1.089277 2.176728 2.737813 4.183532 46 H 6.080272 4.222730 2.784161 2.169376 1.091283 47 H 6.848267 4.710692 3.511988 2.171191 1.091842 48 H 5.884098 4.244455 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737587 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226148 0.000000 21 C 4.717553 3.027117 2.500925 3.716496 1.399122 22 C 5.973050 4.402184 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433957 2.792190 24 C 5.542439 4.933608 3.763202 2.452100 2.418957 25 C 4.161078 3.753900 2.487165 3.717338 1.398343 26 C 3.869692 6.254445 5.761816 10.288131 6.767203 27 C 4.877259 7.243177 6.561543 10.529927 7.377573 28 C 6.126794 8.530550 7.910209 11.865525 8.754885 29 C 6.576017 8.989354 8.553843 12.909692 9.549058 30 C 5.870179 8.219180 7.962879 12.722574 9.092995 31 C 4.531502 6.861748 6.611894 11.479004 7.764487 32 H 6.786271 7.985592 7.083735 8.881498 7.164929 33 H 5.739795 7.647128 7.230563 11.274398 8.085667 34 H 2.440173 4.189458 3.174853 7.094357 3.780345 35 H 2.120359 4.267169 4.332008 9.797894 5.703128 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820200 2.742014 2.723897 4.581598 2.158322 38 H 6.858761 5.066107 4.644114 2.672999 3.401446 39 H 6.184531 5.870671 4.631905 2.673275 3.401508 40 H 3.784652 4.022180 2.686878 4.590108 2.148096 41 H 4.899687 7.145395 6.290324 9.774574 6.920010 42 H 7.639166 10.054618 9.629363 13.927635 10.618849 43 H 6.510984 8.775600 8.659550 13.611208 9.864634 44 H 3.387388 5.160525 5.010260 9.858534 6.122730 45 H 2.569732 3.956312 3.547274 8.105591 4.479135 46 H 2.769324 4.791351 4.198146 8.597455 5.102183 47 H 2.685115 4.464700 4.392240 9.448185 5.588256 48 H 3.436938 5.698724 5.407198 10.257810 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398256 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031691 9.070651 9.025595 7.924985 6.718384 27 C 8.702131 9.608999 9.365633 8.151572 7.069284 28 C 10.082232 10.990403 10.724521 9.489501 8.430279 29 C 10.838923 11.846046 11.706395 10.526751 9.387000 30 C 10.316537 11.422572 11.444977 10.360277 9.132835 31 C 8.963040 10.091856 10.173755 9.140323 7.882229 32 H 7.933260 8.371814 8.094801 7.336706 6.840936 33 H 9.088269 10.046486 10.107253 9.217168 8.168639 34 H 5.104788 5.995529 5.839046 4.726569 3.538816 35 H 6.797027 8.065428 8.393810 7.543027 6.170837 36 H 2.929242 4.246305 5.260328 5.271303 4.275246 37 H 1.083871 2.131756 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263482 9.056105 8.681130 7.414156 6.432765 42 H 11.915631 12.912013 12.743973 11.543898 10.425603 43 H 11.040881 12.198997 12.304967 11.266938 10.007005 44 H 7.076603 8.228790 8.539720 7.771768 6.543308 45 H 5.409860 6.502967 6.797764 6.086079 4.904825 46 H 6.455289 7.445033 7.325395 6.172398 4.940712 47 H 6.782680 7.941618 8.097459 7.135928 5.821841 48 H 7.837350 8.942452 8.944991 7.838088 6.554933 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383630 0.000000 29 C 2.823042 2.427180 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625786 5.612811 6.429452 7.189203 7.200287 33 H 3.166116 3.689943 4.094607 4.083678 3.606138 34 H 3.200411 3.617336 4.999667 5.880581 5.636091 35 H 2.762724 4.037447 4.989195 5.046318 4.094280 36 H 7.309003 8.318838 9.600988 10.029789 9.215802 37 H 8.331451 9.142375 10.508251 11.151031 10.504486 38 H 10.045941 10.630044 12.013201 12.838814 12.368853 39 H 8.148913 8.191535 9.476917 10.606731 10.581644 40 H 5.904807 6.139056 7.477987 8.484392 8.322669 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401566 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740093 3.988229 4.920642 4.975788 4.040440 45 H 3.461015 4.488533 5.708027 6.129243 5.423528 46 H 3.319638 3.649041 4.727759 5.433466 5.217277 47 H 4.007836 4.724248 5.633804 5.956958 5.404929 48 H 2.671945 3.194761 3.927315 4.236439 3.850219 31 32 33 34 35 31 C 0.000000 32 H 6.466128 0.000000 33 H 3.108879 4.161424 0.000000 34 H 4.434559 5.024669 4.982145 0.000000 35 H 2.827980 7.126647 4.779784 3.483585 0.000000 36 H 7.861033 8.796609 8.574219 5.230124 5.211525 37 H 9.129070 8.394423 9.261570 5.632573 6.806433 38 H 11.022707 9.124559 10.880931 7.017736 8.931498 39 H 9.437511 7.383134 9.493978 5.012662 8.081803 40 H 7.130642 6.480241 7.591210 2.756555 5.632987 41 H 3.363420 5.278871 4.253389 3.182831 4.521324 42 H 3.383810 7.967463 4.848020 6.933367 6.052484 43 H 2.132504 7.986025 4.103004 6.554082 4.562787 44 H 2.800217 5.158836 2.677527 3.644823 2.561059 45 H 4.099036 4.602633 3.783831 2.559380 3.028863 46 H 4.242168 7.415415 6.259578 2.653525 3.060121 47 H 4.428741 8.596357 6.840317 3.881588 2.514093 48 H 3.069380 7.887875 5.750562 3.754540 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708578 2.455944 0.000000 39 H 6.282708 4.951729 4.298252 0.000000 40 H 4.744393 4.292329 4.950966 2.470187 0.000000 41 H 8.221344 8.814996 10.099514 7.351492 5.456571 42 H 11.091053 12.233285 13.909971 11.582865 9.502736 43 H 9.723369 11.145021 13.113409 11.541131 9.239213 44 H 6.056187 7.087185 9.032607 8.286651 6.107709 45 H 4.864783 5.513151 7.318789 6.655924 4.598691 46 H 5.798890 6.885439 8.468982 6.399691 4.061986 47 H 5.351649 6.963036 8.869704 7.555646 5.164636 48 H 6.691879 8.110854 9.929657 8.105748 5.719969 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.479007 5.974903 4.514122 0.000000 45 H 4.571359 7.187007 6.069626 1.770110 0.000000 46 H 3.490844 6.387165 6.050629 4.763278 4.411682 47 H 4.893536 6.870047 5.983106 4.908904 4.829187 48 H 3.557982 5.131484 4.544773 4.417725 4.745074 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772498 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724520 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4486652266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000020 -0.000028 0.000030 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1118. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000137 0.000000759 0.000000243 2 9 0.000000425 0.000001034 0.000000579 3 9 -0.000000330 0.000000416 -0.000000140 4 8 -0.000000100 -0.000000170 0.000000078 5 7 0.000000454 0.000000432 0.000000186 6 7 0.000000862 -0.000000406 0.000000462 7 7 0.000000854 -0.000000371 0.000000361 8 7 -0.000000398 -0.000000026 -0.000000229 9 7 -0.000000601 -0.000002087 -0.000001275 10 6 0.000000949 -0.000001203 0.000000415 11 6 0.000001128 -0.000000495 0.000000473 12 6 0.000000480 -0.000000368 0.000000342 13 6 0.000000007 0.000000904 -0.000000028 14 6 -0.000000178 0.000000480 0.000000341 15 6 -0.000000556 0.000000993 0.000000058 16 6 -0.000000216 0.000000372 -0.000000006 17 6 -0.000000308 0.000000310 0.000000047 18 6 -0.000000009 -0.000000042 -0.000000222 19 6 -0.000000288 -0.000001811 -0.000000859 20 6 -0.000000213 -0.000000535 -0.000000124 21 6 -0.000000071 -0.000000649 -0.000000472 22 6 0.000000131 -0.000001211 -0.000000694 23 6 -0.000000534 -0.000001288 -0.000000705 24 6 -0.000000622 -0.000001152 -0.000000690 25 6 -0.000000331 -0.000000865 -0.000000555 26 6 -0.000000071 0.000000510 0.000000274 27 6 -0.000000094 0.000000350 -0.000000048 28 6 -0.000000281 0.000000502 0.000000409 29 6 -0.000000038 0.000001043 0.000000194 30 6 0.000000221 0.000001095 0.000000475 31 6 0.000000062 0.000000940 0.000000786 32 1 0.000001061 -0.000001059 0.000000162 33 1 0.000000981 0.000000228 0.000000655 34 1 -0.000000070 -0.000000069 -0.000000168 35 1 -0.000000081 0.000001029 0.000000329 36 1 0.000000041 0.000000261 0.000000133 37 1 0.000000042 -0.000000442 -0.000000149 38 1 -0.000000027 -0.000001223 -0.000000514 39 1 -0.000000665 -0.000001396 -0.000000938 40 1 -0.000000570 -0.000000597 -0.000000633 41 1 -0.000000310 0.000000146 -0.000000180 42 1 -0.000000091 0.000001108 0.000000416 43 1 0.000000227 0.000001433 0.000000728 44 1 0.000000647 0.000000539 0.000000526 45 1 0.000000639 0.000000034 0.000000345 46 1 -0.000000837 0.000000550 -0.000000315 47 1 -0.000000824 0.000000994 -0.000000067 48 1 -0.000000636 0.000001005 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000097 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 51 102 148 DE= 1.21D-10 DEPred=-8.95D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00278 0.00332 0.00378 0.00519 0.00654 Eigenvalues --- 0.00870 0.01027 0.01338 0.01564 0.01669 Eigenvalues --- 0.01852 0.01987 0.02125 0.02128 0.02151 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02245 0.02248 0.02265 0.02277 0.02290 Eigenvalues --- 0.02300 0.02312 0.02335 0.02356 0.02478 Eigenvalues --- 0.02531 0.02971 0.03108 0.03449 0.04413 Eigenvalues --- 0.04909 0.05023 0.05264 0.05510 0.05563 Eigenvalues --- 0.05624 0.05973 0.06763 0.07220 0.07379 Eigenvalues --- 0.07580 0.08538 0.08680 0.09635 0.12837 Eigenvalues --- 0.15306 0.15813 0.15873 0.15975 0.15982 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16022 Eigenvalues --- 0.16037 0.16108 0.16314 0.17540 0.17844 Eigenvalues --- 0.19187 0.19721 0.21506 0.22023 0.22318 Eigenvalues --- 0.22899 0.23161 0.23465 0.23503 0.23717 Eigenvalues --- 0.24181 0.24596 0.24980 0.25003 0.25074 Eigenvalues --- 0.25336 0.25766 0.25913 0.26978 0.27894 Eigenvalues --- 0.28443 0.29567 0.29771 0.30638 0.31666 Eigenvalues --- 0.33192 0.33809 0.34470 0.34591 0.34714 Eigenvalues --- 0.34763 0.35066 0.35193 0.35412 0.35511 Eigenvalues --- 0.35547 0.35581 0.35609 0.35660 0.35733 Eigenvalues --- 0.35994 0.36082 0.36176 0.36636 0.37914 Eigenvalues --- 0.40181 0.40799 0.41219 0.42804 0.42989 Eigenvalues --- 0.43620 0.45465 0.46118 0.46378 0.47073 Eigenvalues --- 0.47205 0.47462 0.47681 0.48194 0.48381 Eigenvalues --- 0.48753 0.50224 0.51306 0.51492 0.52583 Eigenvalues --- 0.52885 0.54017 0.55877 0.57217 0.60357 Eigenvalues --- 0.67217 0.69689 1.31012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.96158960D-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: 0.53668 0.46332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.481135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978135 7.926413 6.673784 2 9 0 -1.988837 10.819414 2.821685 3 9 0 2.368140 9.375471 -0.054400 4 8 0 1.084419 8.418255 4.470428 5 7 0 1.125793 11.197750 5.089100 6 7 0 2.143780 10.918666 5.934728 7 7 0 2.701422 12.623965 4.566404 8 7 0 -0.492435 7.381500 6.490008 9 7 0 3.769463 4.254688 11.989894 10 6 0 3.060383 11.797180 5.582656 11 6 0 1.479431 12.213740 4.284237 12 6 0 -0.101761 10.427951 5.116093 13 6 0 -0.055043 9.191338 4.179925 14 6 0 -1.351269 8.339412 4.374020 15 6 0 -1.369242 7.118142 3.444035 16 6 0 -1.478482 7.879636 5.803460 17 6 0 -2.193911 7.228548 8.034216 18 6 0 -0.874602 7.012619 7.765500 19 6 0 2.985450 4.722433 11.278459 20 6 0 0.120961 6.429655 8.682227 21 6 0 -0.114494 6.371201 10.060155 22 6 0 0.818220 5.809901 10.914103 23 6 0 2.013886 5.301720 10.397138 24 6 0 2.264383 5.361699 9.023643 25 6 0 1.322409 5.922176 8.177893 26 6 0 0.070076 9.649266 2.730207 27 6 0 1.179237 9.294615 1.966530 28 6 0 1.283828 9.733943 0.658677 29 6 0 0.321192 10.524509 0.058043 30 6 0 -0.790600 10.885553 0.808436 31 6 0 -0.892523 10.445728 2.114786 32 1 0 4.019190 11.848608 6.079393 33 1 0 0.823824 12.619221 3.527289 34 1 0 0.912128 7.972852 5.323123 35 1 0 -2.207677 8.975057 4.140856 36 1 0 -2.744184 7.002723 8.934816 37 1 0 -1.027577 6.781945 10.475298 38 1 0 0.628883 5.770700 11.980351 39 1 0 3.191625 4.967486 8.624435 40 1 0 1.511132 5.963291 7.112435 41 1 0 1.954117 8.677029 2.399289 42 1 0 0.441629 10.846941 -0.968920 43 1 0 -1.578950 11.502588 0.394484 44 1 0 -0.929803 11.080961 4.841741 45 1 0 -0.239724 10.104696 6.147110 46 1 0 -0.487265 6.499170 3.616920 47 1 0 -2.260359 6.514503 3.627471 48 1 0 -1.377487 7.428149 2.397802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918011 0.000000 3 F 8.714981 5.416650 0.000000 4 O 4.647691 4.234244 4.799820 0.000000 5 N 5.482253 3.871076 5.596403 2.847817 0.000000 6 N 5.977775 5.174883 6.188816 3.085203 1.352506 7 N 7.665860 5.319678 5.658235 4.506874 2.188586 8 N 2.551354 5.245480 7.415395 2.764061 4.375496 9 N 9.341984 12.661347 13.162490 9.004839 10.139825 10 C 7.255143 5.837261 6.174161 4.069228 2.084599 11 C 6.630309 4.013986 5.260166 3.820524 1.343540 12 C 4.117964 2.996432 5.825987 2.421319 1.449209 13 C 4.045224 2.869670 4.882134 1.407275 2.499333 14 C 2.847135 2.994436 5.875230 2.438870 3.849321 15 C 3.697718 3.804028 5.594873 2.960444 5.057137 16 C 1.734535 4.218262 7.165790 2.938630 4.278134 17 C 1.718370 6.332996 9.531384 4.986324 5.953881 18 C 2.540022 6.338336 8.789157 4.083022 5.355372 19 C 8.187359 11.551351 12.266439 7.976359 9.148563 20 C 3.984786 7.620182 9.489799 4.756262 6.054335 21 C 4.699642 8.700299 10.839434 6.072304 7.038840 22 C 6.072251 9.922803 11.637164 6.956674 7.940666 23 C 6.758155 10.190889 11.222994 6.760369 7.982928 24 C 6.291549 9.291976 9.926328 5.609511 7.129972 25 C 4.977347 7.977233 8.988294 4.475751 6.116451 26 C 5.273672 2.369966 3.620786 2.360646 3.012760 27 C 6.427593 3.618425 2.346101 2.654524 3.657215 28 C 7.590324 4.070281 1.346371 4.037357 4.668657 29 C 7.836051 3.613990 2.350091 4.948531 5.139278 30 C 6.924171 2.343784 3.605895 4.797233 4.700438 31 C 5.610811 1.356928 4.059894 3.683476 3.672286 32 H 8.043598 6.911461 6.816582 4.792596 3.126666 33 H 6.810123 3.412953 5.072999 4.313414 2.133313 34 H 4.118324 4.772390 5.745003 0.977321 3.240430 35 H 2.847628 2.278103 6.220821 3.355077 4.117227 36 H 2.453609 7.246243 10.609986 6.049189 6.882187 37 H 4.423346 8.706489 11.363617 6.572404 7.290230 38 H 6.768850 10.780683 12.682848 7.975964 8.785734 39 H 7.115211 9.734175 9.768861 5.796887 7.455363 40 H 4.919327 7.364933 7.983793 3.631685 5.625116 41 H 6.569767 4.507229 2.584536 2.261184 3.778258 42 H 8.867649 4.502956 2.590950 5.991511 6.106616 43 H 7.360459 2.554612 4.506179 5.763676 5.426600 44 H 4.183686 2.295776 6.144699 3.359311 2.073716 45 H 3.538530 3.824744 6.766938 2.721893 2.044208 46 H 4.193551 4.642372 5.468550 2.623271 5.181305 47 H 3.433470 4.388082 6.569955 3.939846 5.961140 48 H 4.592860 3.471901 4.882119 3.367056 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446291 6.433072 0.000000 9 N 9.149671 11.238048 7.628203 0.000000 10 C 1.317537 1.358380 5.739689 9.921929 0.000000 11 C 2.200613 1.319532 5.666059 11.312290 2.087780 12 C 2.439963 3.603119 3.364689 10.017220 3.477302 13 C 3.301184 4.419321 2.967037 9.999649 4.296970 14 C 4.615596 5.900738 2.476408 10.045318 5.734077 15 C 5.743592 6.938595 3.180582 10.374843 6.788864 16 C 4.730085 6.442869 1.300684 8.885559 5.999766 17 C 6.069627 8.068489 2.302822 7.749391 7.381744 18 C 5.264936 7.383045 1.381667 6.857042 6.568176 19 C 8.225397 10.371430 6.488110 1.157412 9.082942 20 C 5.638418 7.871992 2.467405 5.383559 6.859873 21 C 6.542047 8.786794 3.729543 4.825830 7.718101 22 C 7.256084 9.501116 4.874459 3.505118 8.324610 23 C 7.174960 9.385385 5.086531 2.591370 8.152631 24 C 6.358916 8.532204 4.254285 3.505622 7.340941 25 C 5.538171 7.736828 2.876150 4.827002 6.653681 26 C 4.022509 4.375435 4.426657 11.337052 4.657460 27 C 4.394824 4.490096 5.188097 11.514250 4.783085 28 C 5.475382 5.062818 6.534028 12.829541 5.626603 29 C 6.165437 5.513486 7.204906 13.912955 6.296364 30 C 5.906823 5.416513 6.681883 13.776341 6.201154 31 C 4.902526 4.865345 5.356504 12.553122 5.429366 32 H 2.098305 2.151006 6.362265 9.626215 1.081065 33 H 3.229542 2.145963 6.159868 12.257973 3.146822 34 H 3.250976 5.040541 1.919405 8.150764 4.394069 35 H 5.092226 6.131466 3.316625 10.936887 6.147815 36 H 6.944589 8.963036 3.345285 7.701481 8.241165 37 H 6.912794 9.107670 4.065510 5.629621 8.111839 38 H 8.083688 10.306759 5.830600 3.487353 9.119274 39 H 6.614306 8.679263 4.894439 3.488308 7.477591 40 H 5.132541 7.229360 2.532392 5.639946 6.226930 41 H 4.190493 4.564335 4.939433 10.715983 4.592710 42 H 7.110754 6.237331 8.277522 14.915199 7.119268 43 H 6.700298 6.081446 7.437695 14.683022 6.966156 44 H 3.266170 3.955055 4.073584 10.944277 4.121105 45 H 2.527596 4.182785 2.756309 9.188814 3.751509 46 H 5.641504 6.970104 3.005523 9.657336 6.672243 47 H 6.642027 7.926310 3.474387 10.554414 7.748530 48 H 6.090392 6.952470 4.187081 11.338880 6.994742 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391225 1.551710 0.000000 14 C 4.799097 2.544393 1.563218 0.000000 15 C 5.897965 3.918816 2.562575 1.535153 0.000000 16 C 5.462759 2.976868 2.526381 1.506942 2.481671 17 C 7.239331 4.809232 4.825231 3.916771 4.664978 18 C 6.686726 4.391029 4.274908 3.672837 4.350961 19 C 10.358905 8.947545 8.922157 8.919694 9.277982 20 C 7.392117 5.362209 5.284751 4.937133 5.489387 21 C 8.368816 6.395400 6.521795 6.142931 6.775349 22 C 9.241292 7.469249 7.585899 7.340149 7.892933 23 C 9.242793 7.657914 7.619930 7.538554 7.942959 24 C 8.368308 6.821620 6.596020 6.599902 6.886243 25 C 7.400607 5.630709 5.344955 5.240327 5.575368 26 C 3.313279 2.515618 1.525463 2.537334 2.997962 27 C 3.739408 3.584013 2.536381 3.621033 3.662622 28 C 4.396855 4.719117 3.806072 4.763636 4.651819 29 C 4.696353 5.076621 4.348426 5.118538 5.091743 30 C 4.358706 4.386321 3.844262 4.417078 4.634069 31 C 3.668589 3.103782 2.557277 3.122684 3.614830 32 H 3.131498 4.464130 5.221919 6.638116 7.639216 33 H 1.080374 2.860537 3.598434 4.874910 5.922697 34 H 4.402982 2.664272 1.930552 2.481558 3.076711 35 H 4.909622 2.738041 2.163824 1.091717 2.153292 36 H 8.162199 5.770375 5.884769 4.952556 5.661489 37 H 8.609222 6.547639 6.810485 6.305241 7.047582 38 H 10.073051 8.327177 8.544891 8.268951 8.869994 39 H 8.618418 7.278155 6.937972 7.076284 7.229341 40 H 6.860599 5.149757 4.633876 4.619330 4.804934 41 H 4.035675 3.830585 2.733478 3.865116 3.816587 42 H 5.526376 6.123578 5.431235 6.168403 6.054533 43 H 4.998961 5.062660 4.689748 5.088637 5.344820 44 H 2.720000 1.089653 2.184921 2.812915 4.225000 45 H 3.297553 1.089277 2.176728 2.737810 4.183530 46 H 6.080256 4.222730 2.784162 2.169376 1.091283 47 H 6.848260 4.710692 3.511989 2.171191 1.091842 48 H 5.884088 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717552 3.027119 2.500925 3.716497 1.399122 22 C 5.973049 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542439 4.933606 3.763201 2.452100 2.418957 25 C 4.161078 3.753898 2.487165 3.717338 1.398343 26 C 3.869691 6.254440 5.761814 10.288134 6.767203 27 C 4.877259 7.243173 6.561540 10.529922 7.377569 28 C 6.126794 8.530548 7.910206 11.865518 8.754881 29 C 6.576017 8.989351 8.553841 12.909690 9.549056 30 C 5.870177 8.219177 7.962878 12.722578 9.092995 31 C 4.531500 6.861742 6.611893 11.479010 7.764488 32 H 6.786256 7.985543 7.083710 8.881514 7.164914 33 H 5.739794 7.647122 7.230565 11.274420 8.085675 34 H 2.440170 4.189450 3.174848 7.094358 3.780342 35 H 2.120359 4.267169 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742019 2.723897 4.581598 2.158321 38 H 6.858760 5.066110 4.644114 2.672999 3.401445 39 H 6.184531 5.870669 4.631904 2.673275 3.401508 40 H 3.784652 4.022175 2.686877 4.590108 2.148096 41 H 4.899689 7.145392 6.290320 9.774566 6.920004 42 H 7.639166 10.054616 9.629361 13.927632 10.618846 43 H 6.510982 8.775596 8.659550 13.611214 9.864635 44 H 3.387393 5.160518 5.010271 9.858571 6.122751 45 H 2.569728 3.956291 3.547279 8.105630 4.479156 46 H 2.769324 4.791360 4.198140 8.597425 5.102167 47 H 2.685116 4.464715 4.392235 9.448156 5.588242 48 H 3.436938 5.698732 5.407193 10.257786 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031682 9.070645 9.025597 7.924995 6.718394 27 C 8.702118 9.608986 9.365628 8.151577 7.069290 28 C 10.082219 10.990390 10.724515 9.489503 8.430283 29 C 10.838913 11.846038 11.706393 10.526756 9.387005 30 C 10.316531 11.422568 11.444980 10.360286 9.132843 31 C 8.963035 10.091854 10.173760 9.140335 7.882240 32 H 7.933209 8.371775 8.094808 7.336753 6.840974 33 H 9.088264 10.046487 10.107270 9.217199 8.168667 34 H 5.104774 5.995518 5.839045 4.726580 3.538829 35 H 6.797028 8.065429 8.393812 7.543029 6.170839 36 H 2.929246 4.246307 5.260327 5.271299 4.275242 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263466 9.056089 8.681122 7.414158 6.432770 42 H 11.915621 12.912004 12.743970 11.543901 10.425607 43 H 11.040877 12.198996 12.304972 11.266948 10.007014 44 H 7.076611 8.228805 8.539752 7.771814 6.543350 45 H 5.409860 6.502979 6.797800 6.086133 4.904876 46 H 6.455278 7.445016 7.325367 6.172363 4.940679 47 H 6.782677 7.941607 8.097433 7.135890 5.821805 48 H 7.837343 8.942440 8.944970 7.838061 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625803 5.612829 6.429477 7.189233 7.200316 33 H 3.166088 3.689891 4.094553 4.083641 3.606124 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762725 4.037449 4.989197 5.046320 4.094280 36 H 7.308996 8.318834 9.600986 10.029786 9.215797 37 H 8.331435 9.142355 10.508232 11.151016 10.504474 38 H 10.045930 10.630027 12.013183 12.838801 12.368846 39 H 8.148930 8.191547 9.476926 10.606742 10.581658 40 H 5.904827 6.139072 7.478000 8.484404 8.322683 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740089 3.988223 4.920635 4.975781 4.040435 45 H 3.461014 4.488533 5.708026 6.129242 5.423527 46 H 3.319637 3.649044 4.727762 5.433467 5.217275 47 H 4.007836 4.724253 5.633808 5.956960 5.404926 48 H 2.671945 3.194766 3.927320 4.236441 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466150 0.000000 33 H 3.108872 4.161423 0.000000 34 H 4.434559 5.024666 4.982125 0.000000 35 H 2.827979 7.126647 4.779791 3.483584 0.000000 36 H 7.861027 8.796549 8.574211 5.230115 5.211525 37 H 9.129058 8.394338 9.261550 5.632550 6.806433 38 H 11.022701 9.124498 10.880924 7.017720 8.931498 39 H 9.437528 7.383221 9.494022 5.012683 8.081805 40 H 7.130659 6.480316 7.591250 2.756588 5.632989 41 H 3.363420 5.278883 4.253331 3.182830 4.521328 42 H 3.383811 7.967496 4.847984 6.933366 6.052486 43 H 2.132504 7.986056 4.103006 6.554082 4.562786 44 H 2.800214 5.158836 2.677543 3.644830 2.561062 45 H 4.099035 4.602626 3.783839 2.559390 3.028857 46 H 4.242165 7.415416 6.259554 2.653520 3.060121 47 H 4.428738 8.596356 6.840307 3.881584 2.514093 48 H 3.069376 7.887883 5.750543 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221341 8.814973 10.099492 7.351502 5.456588 42 H 11.091051 12.233270 13.909958 11.582873 9.502746 43 H 9.723365 11.145012 13.113405 11.541146 9.239225 44 H 6.056176 7.087175 9.032615 8.286708 6.107762 45 H 4.864757 5.513129 7.318791 6.655992 4.598759 46 H 5.798902 6.885437 8.468969 6.399648 4.061943 47 H 5.351669 6.963046 8.869700 7.555597 5.164587 48 H 6.691890 8.110854 9.929648 8.105715 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.479001 5.974896 4.514118 0.000000 45 H 4.571360 7.187006 6.069624 1.770110 0.000000 46 H 3.490851 6.387166 6.050625 4.763280 4.411683 47 H 4.893543 6.870049 5.983102 4.908908 4.829185 48 H 3.557990 5.131485 4.544768 4.417725 4.745072 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4489591764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2947. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3114 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2947. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3107 1486. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000095 0.000000726 0.000000256 2 9 0.000000338 0.000001122 0.000000650 3 9 -0.000000395 0.000000407 -0.000000077 4 8 -0.000000147 -0.000000007 -0.000000104 5 7 0.000000815 -0.000000114 0.000000430 6 7 0.000000562 -0.000000549 0.000000081 7 7 0.000001077 -0.000000399 0.000000390 8 7 -0.000000275 0.000000071 -0.000000067 9 7 -0.000000571 -0.000002061 -0.000001233 10 6 0.000000902 -0.000000885 0.000000351 11 6 0.000000875 -0.000000320 0.000000635 12 6 0.000000672 0.000000225 0.000000390 13 6 -0.000000013 0.000000309 0.000000116 14 6 -0.000000163 0.000000671 0.000000145 15 6 -0.000000628 0.000000874 -0.000000031 16 6 -0.000000024 0.000000413 0.000000184 17 6 -0.000000125 0.000000235 0.000000086 18 6 -0.000000034 -0.000000031 -0.000000321 19 6 -0.000000154 -0.000001942 -0.000000734 20 6 -0.000000245 -0.000000529 -0.000000268 21 6 -0.000000111 -0.000000666 -0.000000412 22 6 -0.000000287 -0.000001051 -0.000000520 23 6 -0.000000393 -0.000001319 -0.000000833 24 6 -0.000000482 -0.000001150 -0.000000907 25 6 -0.000000482 -0.000000741 -0.000000584 26 6 -0.000000008 0.000000570 0.000000218 27 6 -0.000000203 0.000000369 0.000000075 28 6 -0.000000161 0.000000550 0.000000114 29 6 -0.000000067 0.000000987 0.000000340 30 6 0.000000119 0.000001132 0.000000594 31 6 0.000000222 0.000000932 0.000000465 32 1 0.000001048 -0.000001141 0.000000169 33 1 0.000000942 0.000000246 0.000000652 34 1 -0.000000184 -0.000000142 -0.000000133 35 1 -0.000000023 0.000000953 0.000000364 36 1 -0.000000041 0.000000245 0.000000091 37 1 0.000000076 -0.000000526 -0.000000153 38 1 -0.000000039 -0.000001271 -0.000000481 39 1 -0.000000618 -0.000001354 -0.000000932 40 1 -0.000000529 -0.000000600 -0.000000573 41 1 -0.000000308 0.000000081 -0.000000159 42 1 -0.000000064 0.000001105 0.000000390 43 1 0.000000279 0.000001441 0.000000740 44 1 0.000000618 0.000000486 0.000000587 45 1 0.000000535 0.000000023 0.000000343 46 1 -0.000000782 0.000000559 -0.000000267 47 1 -0.000000780 0.000001049 -0.000000062 48 1 -0.000000652 0.000001020 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000625 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 0.000000043 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 149 DE= -1.20D-10 DEPred=-5.48D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00278 0.00332 0.00378 0.00519 0.00654 Eigenvalues --- 0.00870 0.01027 0.01338 0.01564 0.01669 Eigenvalues --- 0.01852 0.01987 0.02125 0.02128 0.02151 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02245 0.02248 0.02265 0.02277 0.02290 Eigenvalues --- 0.02300 0.02312 0.02335 0.02356 0.02478 Eigenvalues --- 0.02531 0.02971 0.03108 0.03449 0.04413 Eigenvalues --- 0.04909 0.05023 0.05264 0.05510 0.05563 Eigenvalues --- 0.05624 0.05973 0.06763 0.07220 0.07379 Eigenvalues --- 0.07580 0.08538 0.08680 0.09635 0.12837 Eigenvalues --- 0.15306 0.15813 0.15873 0.15975 0.15982 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16022 Eigenvalues --- 0.16037 0.16108 0.16314 0.17540 0.17844 Eigenvalues --- 0.19187 0.19721 0.21506 0.22023 0.22318 Eigenvalues --- 0.22899 0.23161 0.23465 0.23503 0.23717 Eigenvalues --- 0.24181 0.24596 0.24980 0.25003 0.25074 Eigenvalues --- 0.25336 0.25766 0.25913 0.26978 0.27894 Eigenvalues --- 0.28443 0.29567 0.29771 0.30638 0.31666 Eigenvalues --- 0.33192 0.33809 0.34470 0.34591 0.34714 Eigenvalues --- 0.34763 0.35066 0.35193 0.35412 0.35511 Eigenvalues --- 0.35547 0.35581 0.35609 0.35660 0.35733 Eigenvalues --- 0.35994 0.36082 0.36176 0.36636 0.37914 Eigenvalues --- 0.40181 0.40799 0.41219 0.42804 0.42989 Eigenvalues --- 0.43620 0.45465 0.46118 0.46378 0.47073 Eigenvalues --- 0.47205 0.47462 0.47681 0.48194 0.48381 Eigenvalues --- 0.48753 0.50224 0.51306 0.51492 0.52583 Eigenvalues --- 0.52885 0.54017 0.55877 0.57217 0.60357 Eigenvalues --- 0.67217 0.69689 1.31012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.91560318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.78205277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 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-0.00000 0.01496 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.136114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978142 7.926394 6.673779 2 9 0 -1.988833 10.819423 2.821690 3 9 0 2.368131 9.375459 -0.054405 4 8 0 1.084415 8.418248 4.470424 5 7 0 1.125804 11.197743 5.089100 6 7 0 2.143793 10.918650 5.934722 7 7 0 2.701436 12.623954 4.566403 8 7 0 -0.492436 7.381506 6.490011 9 7 0 3.769469 4.254712 11.989902 10 6 0 3.060399 11.797162 5.582649 11 6 0 1.479442 12.213734 4.284239 12 6 0 -0.101754 10.427950 5.116094 13 6 0 -0.055044 9.191337 4.179925 14 6 0 -1.351273 8.339417 4.374022 15 6 0 -1.369256 7.118150 3.444034 16 6 0 -1.478485 7.879637 5.803461 17 6 0 -2.193917 7.228529 8.034210 18 6 0 -0.874605 7.012615 7.765499 19 6 0 2.985454 4.722452 11.278465 20 6 0 0.120960 6.429656 8.682227 21 6 0 -0.114509 6.371176 10.060152 22 6 0 0.818206 5.809881 10.914101 23 6 0 2.013889 5.301733 10.397142 24 6 0 2.264399 5.361738 9.023651 25 6 0 1.322423 5.922209 8.177899 26 6 0 0.070075 9.649266 2.730206 27 6 0 1.179232 9.294609 1.966528 28 6 0 1.283822 9.733938 0.658674 29 6 0 0.321189 10.524509 0.058043 30 6 0 -0.790600 10.885558 0.808438 31 6 0 -0.892521 10.445733 2.114788 32 1 0 4.019208 11.848584 6.079382 33 1 0 0.823834 12.619223 3.527296 34 1 0 0.912126 7.972850 5.323122 35 1 0 -2.207679 8.975067 4.140863 36 1 0 -2.744193 7.002694 8.934806 37 1 0 -1.027606 6.781895 10.475291 38 1 0 0.628858 5.770660 11.980347 39 1 0 3.191654 4.967551 8.624447 40 1 0 1.511157 5.963344 7.112444 41 1 0 1.954109 8.677019 2.399285 42 1 0 0.441625 10.846940 -0.968921 43 1 0 -1.578948 11.502597 0.394488 44 1 0 -0.929793 11.080964 4.841745 45 1 0 -0.239716 10.104693 6.147111 46 1 0 -0.487281 6.499174 3.616914 47 1 0 -2.260375 6.514514 3.627472 48 1 0 -1.377505 7.428159 2.397802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918022 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647695 4.234244 4.799819 0.000000 5 N 5.482272 3.871077 5.596404 2.847817 0.000000 6 N 5.977794 5.174883 6.188813 3.085200 1.352505 7 N 7.665880 5.319678 5.658240 4.506876 2.188586 8 N 2.551354 5.245480 7.415394 2.764059 4.375490 9 N 9.341985 12.661343 13.162490 9.004838 10.139808 10 C 7.255163 5.837261 6.174161 4.069228 2.084599 11 C 6.630328 4.013987 5.260172 3.820527 1.343540 12 C 4.117982 2.996433 5.825987 2.421319 1.449209 13 C 4.045231 2.869670 4.882134 1.407275 2.499333 14 C 2.847134 2.994436 5.875229 2.438870 3.849321 15 C 3.697705 3.804026 5.594871 2.960445 5.057137 16 C 1.734535 4.218264 7.165789 2.938629 4.278136 17 C 1.718370 6.333004 9.531384 4.986327 5.953896 18 C 2.540023 6.338339 8.789156 4.083023 5.355375 19 C 8.187360 11.551348 12.266438 7.976358 9.148548 20 C 3.984786 7.620182 9.489799 4.756262 6.054331 21 C 4.699641 8.700306 10.839441 6.072313 7.038855 22 C 6.072250 9.922807 11.637171 6.956682 7.940674 23 C 6.758155 10.190887 11.222993 6.760368 7.982916 24 C 6.291550 9.291966 9.926319 5.609500 7.129939 25 C 4.977348 7.977224 8.988285 4.475737 6.116420 26 C 5.273678 2.369966 3.620786 2.360646 3.012760 27 C 6.427595 3.618425 2.346101 2.654524 3.657216 28 C 7.590325 4.070281 1.346371 4.037356 4.668658 29 C 7.836055 3.613990 2.350091 4.948531 5.139279 30 C 6.924177 2.343784 3.605895 4.797233 4.700439 31 C 5.610818 1.356928 4.059894 3.683476 3.672286 32 H 8.043618 6.911461 6.816579 4.792594 3.126666 33 H 6.810141 3.412954 5.073011 4.313419 2.133313 34 H 4.118328 4.772390 5.745003 0.977321 3.240425 35 H 2.847629 2.278104 6.220822 3.355077 4.117226 36 H 2.453609 7.246253 10.609985 6.049193 6.882206 37 H 4.423343 8.706504 11.363631 6.572420 7.290263 38 H 6.768848 10.780692 12.682859 7.975976 8.785754 39 H 7.115212 9.734159 9.768845 5.796868 7.455314 40 H 4.919329 7.364917 7.983775 3.631657 5.625064 41 H 6.569767 4.507229 2.584536 2.261183 3.778259 42 H 8.867653 4.502956 2.590950 5.991511 6.106618 43 H 7.360466 2.554612 4.506179 5.763676 5.426601 44 H 4.183706 2.295777 6.144700 3.359311 2.073716 45 H 3.538551 3.824745 6.766938 2.721892 2.044209 46 H 4.193539 4.642370 5.468544 2.623272 5.181305 47 H 3.433450 4.388082 6.569954 3.939847 5.961140 48 H 4.592848 3.471898 4.882119 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446283 6.433066 0.000000 9 N 9.149651 11.238027 7.628203 0.000000 10 C 1.317537 1.358380 5.739682 9.921906 0.000000 11 C 2.200613 1.319532 5.666053 11.312272 2.087780 12 C 2.439963 3.603119 3.364684 10.017209 3.477301 13 C 3.301183 4.419322 2.967035 9.999646 4.296969 14 C 4.615594 5.900738 2.476409 10.045320 5.734076 15 C 5.743591 6.938596 3.180589 10.374856 6.788864 16 C 4.730087 6.442871 1.300683 8.885559 5.999768 17 C 6.069643 8.068505 2.302822 7.749391 7.381760 18 C 5.264939 7.383048 1.381667 6.857043 6.568179 19 C 8.225379 10.371412 6.488111 1.157412 9.082921 20 C 5.638414 7.871988 2.467405 5.383560 6.859869 21 C 6.542066 8.786812 3.729545 4.825831 7.718121 22 C 7.256095 9.501127 4.874461 3.505118 8.324622 23 C 7.174945 9.385370 5.086531 2.591370 8.152615 24 C 6.358875 8.532165 4.254284 3.505623 7.340898 25 C 5.538133 7.736793 2.876148 4.827003 6.653642 26 C 4.022507 4.375437 4.426655 11.337050 4.657459 27 C 4.394821 4.490100 5.188095 11.514249 4.783085 28 C 5.475379 5.062822 6.534027 12.829540 5.626603 29 C 6.165435 5.513489 7.204906 13.912953 6.296364 30 C 5.906821 5.416515 6.681882 13.776338 6.201154 31 C 4.902525 4.865346 5.356503 12.553118 5.429365 32 H 2.098305 2.151006 6.362258 9.626189 1.081066 33 H 3.229542 2.145963 6.159864 12.257957 3.146821 34 H 3.250968 5.040537 1.919404 8.150762 4.394063 35 H 5.092225 6.131465 3.316624 10.936886 6.147814 36 H 6.944611 8.963056 3.345285 7.701481 8.241187 37 H 6.912835 9.107709 4.065513 5.629620 8.111882 38 H 8.083713 10.306784 5.830602 3.487353 9.119301 39 H 6.614244 8.679202 4.894438 3.488309 7.477523 40 H 5.132476 7.229302 2.532389 5.639946 6.226865 41 H 4.190490 4.564339 4.939431 10.715983 4.592709 42 H 7.110752 6.237334 8.277522 14.915198 7.119268 43 H 6.700297 6.081447 7.437694 14.683018 6.966156 44 H 3.266171 3.955054 4.073580 10.944265 4.121105 45 H 2.527598 4.182785 2.756301 9.188801 3.751510 46 H 5.641503 6.970106 3.005532 9.657353 6.672243 47 H 6.642026 7.926311 3.474393 10.554428 7.748530 48 H 6.090391 6.952472 4.187087 11.338893 6.994743 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391226 1.551711 0.000000 14 C 4.799098 2.544393 1.563218 0.000000 15 C 5.897966 3.918816 2.562575 1.535153 0.000000 16 C 5.462761 2.976870 2.526382 1.506942 2.481670 17 C 7.239345 4.809245 4.825236 3.916771 4.664972 18 C 6.686729 4.391031 4.274909 3.672837 4.350963 19 C 10.358889 8.947535 8.922154 8.919696 9.277994 20 C 7.392113 5.362207 5.284751 4.937134 5.489393 21 C 8.368831 6.395412 6.521803 6.142934 6.775351 22 C 9.241301 7.469255 7.585904 7.340152 7.892938 23 C 9.242780 7.657905 7.619928 7.538556 7.942969 24 C 8.368275 6.821597 6.596008 6.599902 6.886258 25 C 7.400576 5.630686 5.344942 5.240326 5.575382 26 C 3.313282 2.515618 1.525463 2.537334 2.997961 27 C 3.739413 3.584013 2.536381 3.621032 3.662620 28 C 4.396861 4.719117 3.806072 4.763636 4.651817 29 C 4.696357 5.076622 4.348426 5.118538 5.091741 30 C 4.358708 4.386321 3.844262 4.417078 4.634067 31 C 3.668591 3.103783 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221918 6.638115 7.639215 33 H 1.080374 2.860536 3.598437 4.874912 5.922700 34 H 4.402979 2.664269 1.930552 2.481560 3.076717 35 H 4.909622 2.738040 2.163824 1.091717 2.153292 36 H 8.162218 5.770392 5.884775 4.952556 5.661480 37 H 8.609256 6.547665 6.810501 6.305246 7.047579 38 H 10.073072 8.327191 8.544902 8.268955 8.869996 39 H 8.618367 7.278120 6.937954 7.076283 7.229361 40 H 6.860548 5.149718 4.633853 4.619327 4.804955 41 H 4.035680 3.830585 2.733478 3.865115 3.816586 42 H 5.526381 6.123579 5.431235 6.168403 6.054531 43 H 4.998963 5.062660 4.689748 5.088637 5.344818 44 H 2.719999 1.089653 2.184922 2.812915 4.225000 45 H 3.297552 1.089277 2.176728 2.737810 4.183530 46 H 6.080257 4.222730 2.784161 2.169376 1.091283 47 H 6.848261 4.710692 3.511989 2.171192 1.091842 48 H 5.884090 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226148 0.000000 21 C 4.717553 3.027117 2.500924 3.716497 1.399122 22 C 5.973050 4.402184 3.771720 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933608 3.763201 2.452100 2.418957 25 C 4.161077 3.753900 2.487165 3.717338 1.398343 26 C 3.869691 6.254444 5.761815 10.288132 6.767202 27 C 4.877259 7.243175 6.561540 10.529921 7.377568 28 C 6.126793 8.530549 7.910206 11.865517 8.754881 29 C 6.576017 8.989354 8.553841 12.909688 9.549056 30 C 5.870179 8.219181 7.962879 12.722576 9.092995 31 C 4.531502 6.861748 6.611895 11.479008 7.764488 32 H 6.786258 7.985560 7.083713 8.881490 7.164909 33 H 5.739797 7.647135 7.230568 11.274405 8.085672 34 H 2.440171 4.189453 3.174849 7.094356 3.780341 35 H 2.120359 4.267169 4.332008 9.797895 5.703128 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820200 2.742014 2.723897 4.581598 2.158321 38 H 6.858761 5.066107 4.644114 2.673000 3.401445 39 H 6.184530 5.870671 4.631904 2.673275 3.401508 40 H 3.784650 4.022179 2.686878 4.590108 2.148096 41 H 4.899687 7.145392 6.290320 9.774565 6.920004 42 H 7.639166 10.054618 9.629361 13.927630 10.618846 43 H 6.510984 8.775602 8.659552 13.611212 9.864636 44 H 3.387396 5.160533 5.010274 9.858560 6.122749 45 H 2.569731 3.956307 3.547282 8.105618 4.479152 46 H 2.769323 4.791354 4.198143 8.597441 5.102175 47 H 2.685114 4.464702 4.392235 9.448169 5.588247 48 H 3.436938 5.698726 5.407195 10.257799 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398256 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031690 9.070651 9.025595 7.924985 6.718383 27 C 8.702125 9.608993 9.365627 8.151567 7.069279 28 C 10.082226 10.990396 10.724514 9.489494 8.430273 29 C 10.838921 11.846044 11.706391 10.526746 9.386996 30 C 10.316538 11.422574 11.444978 10.360276 9.132834 31 C 8.963043 10.091860 10.173758 9.140325 7.882231 32 H 7.933230 8.371789 8.094789 7.336705 6.840931 33 H 9.088277 10.046495 10.107259 9.217170 8.168641 34 H 5.104782 5.995524 5.839044 4.726570 3.538816 35 H 6.797029 8.065429 8.393811 7.543027 6.170836 36 H 2.929242 4.246304 5.260327 5.271302 4.275245 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263473 9.056095 8.681121 7.414148 6.432759 42 H 11.915629 12.912010 12.743969 11.543892 10.425598 43 H 11.040884 12.199001 12.304970 11.266939 10.007005 44 H 7.076621 8.228811 8.539743 7.771792 6.543329 45 H 5.409873 6.502985 6.797789 6.086107 4.904850 46 H 6.455282 7.445023 7.325382 6.172383 4.940698 47 H 6.782673 7.941608 8.097444 7.135910 5.821825 48 H 7.837346 8.942445 8.944981 7.838076 6.554923 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625801 5.612827 6.429475 7.189231 7.200314 33 H 3.166094 3.689900 4.094564 4.083650 3.606130 34 H 3.200411 3.617336 4.999666 5.880581 5.636091 35 H 2.762726 4.037450 4.989199 5.046322 4.094282 36 H 7.309001 8.318836 9.600987 10.029789 9.215803 37 H 8.331450 9.142369 10.508246 11.151030 10.504488 38 H 10.045941 10.630038 12.013194 12.838812 12.368856 39 H 8.148913 8.191530 9.476909 10.606726 10.581643 40 H 5.904807 6.139052 7.477981 8.484387 8.322666 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740090 3.988223 4.920636 4.975782 4.040436 45 H 3.461014 4.488532 5.708026 6.129242 5.423527 46 H 3.319634 3.649040 4.727757 5.433462 5.217270 47 H 4.007836 4.724252 5.633807 5.956959 5.404925 48 H 2.671945 3.194766 3.927319 4.236439 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466149 0.000000 33 H 3.108876 4.161424 0.000000 34 H 4.434559 5.024659 4.982125 0.000000 35 H 2.827981 7.126646 4.779791 3.483585 0.000000 36 H 7.861034 8.796572 8.574227 5.230118 5.211525 37 H 9.129073 8.394384 9.261580 5.632564 6.806435 38 H 11.022711 9.124529 10.880942 7.017730 8.931500 39 H 9.437512 7.383144 9.493978 5.012666 8.081802 40 H 7.130642 6.480245 7.591207 2.756561 5.632985 41 H 3.363420 5.278880 4.253340 3.182830 4.521328 42 H 3.383811 7.967494 4.847993 6.933366 6.052488 43 H 2.132504 7.986055 4.103011 6.554082 4.562788 44 H 2.800215 5.158836 2.677540 3.644827 2.561061 45 H 4.099035 4.602627 3.783838 2.559385 3.028855 46 H 4.242161 7.415415 6.259557 2.653528 3.060121 47 H 4.428738 8.596355 6.840310 3.881589 2.514094 48 H 3.069374 7.887883 5.750547 3.754544 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708577 2.455944 0.000000 39 H 6.282707 4.951729 4.298252 0.000000 40 H 4.744392 4.292328 4.950966 2.470188 0.000000 41 H 8.221341 8.814987 10.099504 7.351485 5.456566 42 H 11.091054 12.233283 13.909969 11.582858 9.502730 43 H 9.723371 11.145026 13.113414 11.541131 9.239210 44 H 6.056194 7.087200 9.032628 8.286675 6.107728 45 H 4.864776 5.513157 7.318806 6.655955 4.598717 46 H 5.798894 6.885436 8.468974 6.399674 4.061970 47 H 5.351653 6.963033 8.869696 7.555625 5.164617 48 H 6.691882 8.110852 9.929651 8.105734 5.719957 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.479002 5.974897 4.514119 0.000000 45 H 4.571359 7.187006 6.069625 1.770110 0.000000 46 H 3.490847 6.387160 6.050620 4.763280 4.411684 47 H 4.893542 6.870047 5.983101 4.908907 4.829184 48 H 3.557992 5.131483 4.544764 4.417724 4.745072 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4489100752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000000 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1365 732. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000155 0.000000736 0.000000235 2 9 0.000000384 0.000001103 0.000000670 3 9 -0.000000345 0.000000399 -0.000000109 4 8 -0.000000165 -0.000000125 -0.000000028 5 7 0.000000589 -0.000000154 0.000000225 6 7 0.000000875 -0.000000488 0.000000472 7 7 0.000001097 -0.000000554 0.000000387 8 7 -0.000000149 0.000000004 -0.000000086 9 7 -0.000000405 -0.000002178 -0.000001097 10 6 0.000000919 -0.000000891 0.000000313 11 6 0.000000981 0.000000033 0.000000484 12 6 0.000000262 -0.000000065 0.000000386 13 6 0.000000177 0.000000611 0.000000134 14 6 -0.000000185 0.000000582 0.000000263 15 6 -0.000000576 0.000000867 -0.000000057 16 6 -0.000000462 0.000000547 -0.000000118 17 6 -0.000000093 0.000000316 0.000000014 18 6 -0.000000257 -0.000000141 0.000000035 19 6 -0.000000612 -0.000001661 -0.000001137 20 6 -0.000000195 -0.000000490 -0.000000348 21 6 -0.000000044 -0.000000726 -0.000000287 22 6 0.000000098 -0.000001184 -0.000000572 23 6 -0.000000466 -0.000001305 -0.000000694 24 6 -0.000000532 -0.000001211 -0.000000646 25 6 -0.000000328 -0.000000809 -0.000000556 26 6 -0.000000032 0.000000496 0.000000250 27 6 -0.000000163 0.000000418 -0.000000010 28 6 -0.000000244 0.000000582 0.000000228 29 6 -0.000000023 0.000000953 0.000000295 30 6 0.000000181 0.000001156 0.000000471 31 6 0.000000141 0.000000886 0.000000642 32 1 0.000000963 -0.000001118 0.000000154 33 1 0.000000951 0.000000161 0.000000649 34 1 -0.000000149 -0.000000107 -0.000000253 35 1 -0.000000036 0.000000968 0.000000348 36 1 0.000000006 0.000000275 0.000000070 37 1 0.000000066 -0.000000454 -0.000000152 38 1 -0.000000024 -0.000001200 -0.000000573 39 1 -0.000000678 -0.000001402 -0.000000958 40 1 -0.000000569 -0.000000653 -0.000000600 41 1 -0.000000301 0.000000108 -0.000000174 42 1 -0.000000082 0.000001109 0.000000412 43 1 0.000000246 0.000001437 0.000000733 44 1 0.000000701 0.000000467 0.000000599 45 1 0.000000559 0.000000082 0.000000325 46 1 -0.000000797 0.000000547 -0.000000281 47 1 -0.000000783 0.000001048 -0.000000068 48 1 -0.000000654 0.000001024 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002178 RMS 0.000000628 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 0.000000074 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 102 150 DE= 5.50D-11 DEPred=-8.14D-12 R=-6.76D+00 Trust test=-6.76D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00278 0.00333 0.00399 0.00525 0.00648 Eigenvalues --- 0.00870 0.01024 0.01331 0.01564 0.01669 Eigenvalues --- 0.01852 0.01987 0.02125 0.02128 0.02151 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02245 0.02248 0.02265 0.02277 0.02290 Eigenvalues --- 0.02300 0.02312 0.02336 0.02356 0.02478 Eigenvalues --- 0.02531 0.02964 0.03107 0.03448 0.04411 Eigenvalues --- 0.04907 0.05024 0.05263 0.05511 0.05563 Eigenvalues --- 0.05624 0.05973 0.06763 0.07212 0.07380 Eigenvalues --- 0.07586 0.08538 0.08687 0.09637 0.12845 Eigenvalues --- 0.15307 0.15814 0.15874 0.15975 0.15983 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16022 Eigenvalues --- 0.16038 0.16110 0.16316 0.17544 0.17844 Eigenvalues --- 0.19186 0.19719 0.21518 0.22023 0.22319 Eigenvalues --- 0.22900 0.23173 0.23461 0.23503 0.23717 Eigenvalues --- 0.24180 0.24601 0.24980 0.25004 0.25079 Eigenvalues --- 0.25331 0.25765 0.25910 0.26974 0.27889 Eigenvalues --- 0.28447 0.29568 0.29770 0.30639 0.31670 Eigenvalues --- 0.33192 0.33816 0.34470 0.34591 0.34714 Eigenvalues --- 0.34763 0.35064 0.35194 0.35410 0.35511 Eigenvalues --- 0.35546 0.35581 0.35609 0.35658 0.35733 Eigenvalues --- 0.35992 0.36084 0.36176 0.36640 0.37914 Eigenvalues --- 0.40177 0.40791 0.41234 0.42800 0.42991 Eigenvalues --- 0.43616 0.45464 0.46118 0.46366 0.47070 Eigenvalues --- 0.47204 0.47462 0.47678 0.48197 0.48380 Eigenvalues --- 0.48756 0.50230 0.51296 0.51497 0.52557 Eigenvalues --- 0.52884 0.54021 0.55880 0.57236 0.60358 Eigenvalues --- 0.67227 0.69745 1.31023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.21565888D-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= 2.78355151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 0.00000 0.00000 -0.00000 -0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 -0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09194 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10603 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11343 0.00000 0.00000 0.00001 0.00001 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11458 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27168 -0.00000 0.00000 0.00002 0.00002 1.27170 D6 -0.83570 0.00000 0.00000 0.00002 0.00002 -0.83568 D7 -2.93455 -0.00000 0.00000 0.00002 0.00002 -2.93454 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11833 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11622 0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 0.00000 0.00000 0.03449 D14 -1.55878 -0.00000 0.00000 -0.00002 -0.00002 -1.55881 D15 2.58206 -0.00000 0.00000 -0.00002 -0.00002 2.58204 D16 0.54248 -0.00000 0.00000 -0.00002 -0.00002 0.54245 D17 1.55326 -0.00000 0.00000 -0.00003 -0.00003 1.55323 D18 -0.58908 -0.00000 0.00000 -0.00003 -0.00003 -0.58911 D19 -2.62867 -0.00000 0.00000 -0.00003 -0.00003 -2.62870 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 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0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.246165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.926439 6.673794 2 9 0 -1.988849 10.819397 2.821670 3 9 0 2.368155 9.375482 -0.054389 4 8 0 1.084420 8.418272 4.470437 5 7 0 1.125777 11.197761 5.089105 6 7 0 2.143746 10.918693 5.934760 7 7 0 2.701419 12.623962 4.566411 8 7 0 -0.492434 7.381498 6.490006 9 7 0 3.769461 4.254652 11.989875 10 6 0 3.060358 11.797197 5.582688 11 6 0 1.479434 12.213733 4.284227 12 6 0 -0.101777 10.427961 5.116087 13 6 0 -0.055047 9.191345 4.179925 14 6 0 -1.351267 8.339410 4.374019 15 6 0 -1.369228 7.118136 3.444040 16 6 0 -1.478480 7.879641 5.803461 17 6 0 -2.193901 7.228574 8.034225 18 6 0 -0.874596 7.012629 7.765503 19 6 0 2.985449 4.722406 11.278443 20 6 0 0.120965 6.429657 8.682226 21 6 0 -0.114473 6.371228 10.060158 22 6 0 0.818240 5.809919 10.914101 23 6 0 2.013887 5.301703 10.397128 24 6 0 2.264367 5.361657 9.023628 25 6 0 1.322395 5.922143 8.177882 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179243 9.294623 1.966536 28 6 0 1.283836 9.733947 0.658681 29 6 0 0.321196 10.524502 0.058040 30 6 0 -0.790603 10.885539 0.808426 31 6 0 -0.892528 10.445718 2.114777 32 1 0 4.019155 11.848635 6.079444 33 1 0 0.823844 12.619200 3.527256 34 1 0 0.912127 7.972863 5.323128 35 1 0 -2.207679 8.975048 4.140850 36 1 0 -2.744171 7.002759 8.934831 37 1 0 -1.027541 6.781999 10.475306 38 1 0 0.628916 5.770738 11.980352 39 1 0 3.191595 4.967416 8.624414 40 1 0 1.511105 5.963239 7.112422 41 1 0 1.954126 8.677046 2.399300 42 1 0 0.441634 10.846932 -0.968924 43 1 0 -1.578957 11.502565 0.394468 44 1 0 -0.929817 11.080969 4.841725 45 1 0 -0.239749 10.104711 6.147104 46 1 0 -0.487247 6.499171 3.616931 47 1 0 -2.260341 6.514491 3.627475 48 1 0 -1.377472 7.428139 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918001 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647685 4.234243 4.799820 0.000000 5 N 5.482227 3.871087 5.596404 2.847810 0.000000 6 N 5.977736 5.174893 6.188842 3.085209 1.352506 7 N 7.665836 5.319699 5.658223 4.506854 2.188586 8 N 2.551354 5.245484 7.415393 2.764061 4.375500 9 N 9.341984 12.661358 13.162479 9.004839 10.139845 10 C 7.255107 5.837277 6.174180 4.069223 2.084599 11 C 6.630292 4.014004 5.260141 3.820502 1.343540 12 C 4.117943 2.996433 5.825985 2.421318 1.449210 13 C 4.045215 2.869669 4.882134 1.407275 2.499332 14 C 2.847136 2.994434 5.875232 2.438870 3.849320 15 C 3.697732 3.804025 5.594877 2.960445 5.057136 16 C 1.734535 4.218260 7.165790 2.938628 4.278128 17 C 1.718370 6.332992 9.531383 4.986318 5.953860 18 C 2.540022 6.338337 8.789154 4.083019 5.355365 19 C 8.187359 11.551361 12.266429 7.976358 9.148580 20 C 3.984786 7.620186 9.489794 4.756259 6.054336 21 C 4.699644 8.700298 10.839421 6.072291 7.038822 22 C 6.072253 9.922804 11.637150 6.956664 7.940655 23 C 6.758154 10.190898 11.222985 6.760368 7.982941 24 C 6.291547 9.291989 9.926327 5.609521 7.130005 25 C 4.977345 7.977245 8.988296 4.475762 6.116481 26 C 5.273667 2.369966 3.620786 2.360646 3.012764 27 C 6.427591 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668660 29 C 7.836050 3.613990 2.350091 4.948532 5.139284 30 C 6.924167 2.343784 3.605895 4.797233 4.700448 31 C 5.610805 1.356928 4.059894 3.683476 3.672294 32 H 8.043558 6.911478 6.816612 4.792595 3.126666 33 H 6.810117 3.412973 5.072946 4.313384 2.133313 34 H 4.118316 4.772390 5.745002 0.977321 3.240428 35 H 2.847627 2.278101 6.220823 3.355078 4.117228 36 H 2.453610 7.246238 10.609984 6.049182 6.882161 37 H 4.423349 8.706482 11.363599 6.572384 7.290191 38 H 6.768852 10.780682 12.682829 7.975949 8.785712 39 H 7.115208 9.734193 9.768866 5.796906 7.455415 40 H 4.919323 7.364950 7.983803 3.631711 5.625167 41 H 6.569766 4.507229 2.584536 2.261185 3.778255 42 H 8.867649 4.502956 2.590950 5.991512 6.106624 43 H 7.360455 2.554612 4.506179 5.763676 5.426611 44 H 4.183672 2.295776 6.144692 3.359310 2.073717 45 H 3.538500 3.824740 6.766938 2.721895 2.044207 46 H 4.193565 4.642370 5.468554 2.623273 5.181302 47 H 3.433493 4.388079 6.569960 3.939847 5.961138 48 H 4.592873 3.471898 4.882123 3.367057 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433067 0.000000 9 N 9.149688 11.238055 7.628202 0.000000 10 C 1.317537 1.358380 5.739683 9.921938 0.000000 11 C 2.200613 1.319532 5.666059 11.312303 2.087780 12 C 2.439962 3.603120 3.364701 10.017245 3.477301 13 C 3.301191 4.419314 2.967041 9.999655 4.296971 14 C 4.615595 5.900735 2.476407 10.045315 5.734075 15 C 5.743596 6.938588 3.180572 10.374823 6.788863 16 C 4.730073 6.442859 1.300684 8.885558 5.999754 17 C 6.069589 8.068464 2.302822 7.749391 7.381707 18 C 5.264916 7.383031 1.381667 6.857042 6.568154 19 C 8.225411 10.371434 6.488110 1.157412 9.082946 20 C 5.638409 7.871982 2.467404 5.383559 6.859858 21 C 6.542010 8.786762 3.729541 4.825831 7.718059 22 C 7.256058 9.501091 4.874458 3.505118 8.324576 23 C 7.174968 9.385384 5.086530 2.591370 8.152630 24 C 6.358955 8.532226 4.254286 3.505622 7.340971 25 C 5.538205 7.736847 2.876151 4.827002 6.653706 26 C 4.022527 4.375436 4.426658 11.337054 4.657473 27 C 4.394846 4.490087 5.188096 11.514246 4.783099 28 C 5.475407 5.062814 6.534027 12.829535 5.626623 29 C 6.165461 5.513493 7.204906 13.912952 6.296388 30 C 5.906844 5.416529 6.681884 13.776344 6.201178 31 C 4.902543 4.865358 5.356506 12.553127 5.429384 32 H 2.098305 2.151006 6.362257 9.626220 1.081065 33 H 3.229542 2.145963 6.159870 12.257986 3.146822 34 H 3.250982 5.040526 1.919404 8.150764 4.394064 35 H 5.092226 6.131470 3.316626 10.936889 6.147816 36 H 6.944544 8.963006 3.345285 7.701480 8.241120 37 H 6.912731 9.107618 4.065507 5.629621 8.111772 38 H 8.083646 10.306720 5.830598 3.487353 9.119223 39 H 6.614372 8.679306 4.894441 3.488307 7.477649 40 H 5.132605 7.229402 2.532395 5.639946 6.226984 41 H 4.190514 4.564314 4.939431 10.715975 4.592717 42 H 7.110780 6.237340 8.277522 14.915196 7.119294 43 H 6.700318 6.081469 7.437696 14.683027 6.966182 44 H 3.266167 3.955060 4.073601 10.944307 4.121105 45 H 2.527588 4.182785 2.756324 9.188847 3.751504 46 H 5.641509 6.970092 3.005510 9.657309 6.672240 47 H 6.642028 7.926304 3.474375 10.554389 7.748528 48 H 6.090401 6.952466 4.187072 11.338859 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391215 1.551710 0.000000 14 C 4.799094 2.544393 1.563219 0.000000 15 C 5.897957 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976866 2.526380 1.506942 2.481671 17 C 7.239315 4.809220 4.825225 3.916771 4.664985 18 C 6.686720 4.391031 4.274907 3.672836 4.350957 19 C 10.358915 8.947568 8.922163 8.919691 9.277964 20 C 7.392115 5.362220 5.284753 4.937131 5.489378 21 C 8.368798 6.395396 6.521788 6.142928 6.775345 22 C 9.241279 7.469251 7.585894 7.340146 7.892924 23 C 9.242800 7.657934 7.619935 7.538551 7.942942 24 C 8.368333 6.821654 6.596033 6.599900 6.886221 25 C 7.400629 5.630742 5.344968 5.240326 5.575347 26 C 3.313271 2.515617 1.525462 2.537334 2.997962 27 C 3.739387 3.584012 2.536381 3.621034 3.662624 28 C 4.396838 4.719115 3.806072 4.763637 4.651821 29 C 4.696347 5.076620 4.348426 5.118539 5.091745 30 C 4.358711 4.386320 3.844262 4.417078 4.634069 31 C 3.668595 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221923 6.638114 7.639217 33 H 1.080373 2.860539 3.598419 4.874907 5.922684 34 H 4.402968 2.664277 1.930553 2.481555 3.076705 35 H 4.909627 2.738041 2.163825 1.091717 2.153292 36 H 8.162181 5.770361 5.884762 4.952557 5.661498 37 H 8.609187 6.547618 6.810471 6.305238 7.047584 38 H 10.073029 8.327171 8.544883 8.268948 8.869988 39 H 8.618458 7.278201 6.937992 7.076284 7.229314 40 H 6.860638 5.149804 4.633900 4.619329 4.804906 41 H 4.035646 3.830584 2.733478 3.865118 3.816591 42 H 5.526371 6.123577 5.431235 6.168404 6.054535 43 H 4.998974 5.062659 4.689747 5.088637 5.344819 44 H 2.720008 1.089653 2.184922 2.812919 4.225003 45 H 3.297556 1.089277 2.176728 2.737807 4.183528 46 H 6.080242 4.222730 2.784162 2.169376 1.091283 47 H 6.848255 4.710691 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761813 10.288136 6.767202 27 C 4.877259 7.243170 6.561537 10.529918 7.377566 28 C 6.126794 8.530546 7.910204 11.865513 8.754877 29 C 6.576016 8.989349 8.553839 12.909688 9.549054 30 C 5.870177 8.219174 7.962877 12.722580 9.092996 31 C 4.531499 6.861739 6.611893 11.479015 7.764490 32 H 6.786241 7.985499 7.083682 8.881514 7.164892 33 H 5.739793 7.647117 7.230565 11.274431 8.085678 34 H 2.440167 4.189443 3.174843 7.094358 3.780339 35 H 2.120359 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.672999 3.401445 39 H 6.184531 5.870666 4.631904 2.673274 3.401507 40 H 3.784652 4.022171 2.686876 4.590108 2.148096 41 H 4.899689 7.145389 6.290317 9.774558 6.919999 42 H 7.639166 10.054614 9.629359 13.927628 10.618844 43 H 6.510982 8.775594 8.659550 13.611219 9.864637 44 H 3.387399 5.160515 5.010281 9.858599 6.122769 45 H 2.569724 3.956274 3.547283 8.105661 4.479172 46 H 2.769324 4.791366 4.198134 8.597400 5.102153 47 H 2.685117 4.464726 4.392232 9.448132 5.588231 48 H 3.436938 5.698738 5.407190 10.257767 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070639 9.025598 7.925004 6.718403 27 C 8.702106 9.608975 9.365624 8.151581 7.069295 28 C 10.082208 10.990379 10.724510 9.489506 8.430286 29 C 10.838905 11.846030 11.706391 10.526760 9.387010 30 C 10.316526 11.422564 11.444981 10.360293 9.132850 31 C 8.963030 10.091851 10.173764 9.140344 7.882249 32 H 7.933155 8.371730 8.094801 7.336783 6.840998 33 H 9.088256 10.046483 10.107279 9.217220 8.168687 34 H 5.104762 5.995508 5.839045 4.726590 3.538841 35 H 6.797029 8.065430 8.393813 7.543031 6.170841 36 H 2.929251 4.246311 5.260326 5.271296 4.275238 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263452 9.056075 8.681115 7.414161 6.432774 42 H 11.915613 12.911995 12.743967 11.543904 10.425611 43 H 11.040874 12.198994 12.304976 11.266956 10.007022 44 H 7.076616 8.228817 8.539778 7.771851 6.543385 45 H 5.409859 6.502987 6.797827 6.086177 4.904918 46 H 6.455269 7.445002 7.325345 6.172333 4.940652 47 H 6.782675 7.941599 8.097412 7.135859 5.821777 48 H 7.837338 8.942431 8.944954 7.838039 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625820 5.612851 6.429506 7.189266 7.200344 33 H 3.166064 3.689847 4.094508 4.083611 3.606114 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046321 4.094280 36 H 7.308992 8.318831 9.600983 10.029784 9.215794 37 H 8.331420 9.142338 10.508215 11.151003 10.504463 38 H 10.045920 10.630012 12.013168 12.838789 12.368839 39 H 8.148945 8.191558 9.476934 10.606751 10.581671 40 H 5.904844 6.139087 7.478012 8.484416 8.322695 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920628 4.975774 4.040430 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319638 3.649047 4.727764 5.433468 5.217274 47 H 4.007836 4.724255 5.633811 5.956962 5.404926 48 H 2.671945 3.194768 3.927323 4.236443 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466172 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434558 5.024663 4.982107 0.000000 35 H 2.827979 7.126648 4.779798 3.483583 0.000000 36 H 7.861023 8.796495 8.574205 5.230107 5.211526 37 H 9.129047 8.394256 9.261530 5.632531 6.806432 38 H 11.022695 9.124433 10.880913 7.017706 8.931499 39 H 9.437543 7.383285 9.494054 5.012701 8.081808 40 H 7.130674 6.480373 7.591281 2.756616 5.632990 41 H 3.363420 5.278899 4.253281 3.182830 4.521330 42 H 3.383811 7.967532 4.847954 6.933366 6.052487 43 H 2.132504 7.986086 4.103010 6.554082 4.562785 44 H 2.800210 5.158835 2.677556 3.644836 2.561066 45 H 4.099032 4.602620 3.783846 2.559400 3.028852 46 H 4.242164 7.415416 6.259533 2.653513 3.060122 47 H 4.428737 8.596354 6.840300 3.881578 2.514093 48 H 3.069375 7.887891 5.750527 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814954 10.099474 7.351512 5.456604 42 H 11.091050 12.233256 13.909946 11.582881 9.502756 43 H 9.723362 11.145003 13.113400 11.541159 9.239238 44 H 6.056170 7.087166 9.032619 8.286755 6.107808 45 H 4.864736 5.513108 7.318790 6.656048 4.598816 46 H 5.798911 6.885435 8.468959 6.399613 4.061907 47 H 5.351684 6.963056 8.869698 7.555558 5.164546 48 H 6.691899 8.110854 9.929641 8.105688 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974889 4.514113 0.000000 45 H 4.571362 7.187005 6.069621 1.770110 0.000000 46 H 3.490855 6.387168 6.050624 4.763283 4.411683 47 H 4.893546 6.870051 5.983101 4.908912 4.829182 48 H 3.557993 5.131487 4.544767 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492199025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000005 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3070 1699. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000068 0.000000696 0.000000308 2 9 0.000000285 0.000001155 0.000000676 3 9 -0.000000408 0.000000406 -0.000000051 4 8 -0.000000142 0.000000052 -0.000000178 5 7 0.000000737 -0.000000279 0.000000523 6 7 0.000000666 -0.000000636 0.000000104 7 7 0.000001094 -0.000000554 0.000000532 8 7 -0.000000153 0.000000081 -0.000000249 9 7 -0.000000473 -0.000002125 -0.000001137 10 6 0.000000929 -0.000000637 0.000000214 11 6 0.000000907 -0.000000163 0.000000475 12 6 0.000000647 0.000000413 0.000000401 13 6 -0.000000028 0.000000085 0.000000199 14 6 -0.000000162 0.000000748 0.000000103 15 6 -0.000000678 0.000000788 -0.000000075 16 6 -0.000000055 0.000000461 0.000000190 17 6 -0.000000082 0.000000246 0.000000070 18 6 -0.000000216 -0.000000042 -0.000000064 19 6 -0.000000402 -0.000001786 -0.000000970 20 6 -0.000000238 -0.000000520 -0.000000376 21 6 -0.000000106 -0.000000657 -0.000000286 22 6 -0.000000296 -0.000001055 -0.000000518 23 6 -0.000000246 -0.000001403 -0.000000766 24 6 -0.000000454 -0.000001174 -0.000000815 25 6 -0.000000470 -0.000000747 -0.000000593 26 6 0.000000084 0.000000601 0.000000204 27 6 -0.000000224 0.000000377 0.000000095 28 6 -0.000000170 0.000000587 0.000000002 29 6 -0.000000044 0.000000948 0.000000414 30 6 0.000000091 0.000001141 0.000000577 31 6 0.000000244 0.000000944 0.000000351 32 1 0.000001011 -0.000001185 0.000000188 33 1 0.000000928 0.000000213 0.000000656 34 1 -0.000000183 -0.000000166 -0.000000103 35 1 0.000000007 0.000000914 0.000000391 36 1 -0.000000065 0.000000246 0.000000076 37 1 0.000000076 -0.000000528 -0.000000162 38 1 -0.000000061 -0.000001254 -0.000000505 39 1 -0.000000640 -0.000001343 -0.000000956 40 1 -0.000000514 -0.000000609 -0.000000593 41 1 -0.000000300 0.000000066 -0.000000138 42 1 -0.000000058 0.000001104 0.000000387 43 1 0.000000282 0.000001437 0.000000748 44 1 0.000000635 0.000000455 0.000000608 45 1 0.000000488 0.000000022 0.000000356 46 1 -0.000000761 0.000000571 -0.000000248 47 1 -0.000000756 0.000001078 -0.000000059 48 1 -0.000000659 0.000001027 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000625 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 0.000000038 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= -7.05D-11 DEPred=-4.25D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00278 0.00333 0.00399 0.00525 0.00648 Eigenvalues --- 0.00870 0.01024 0.01331 0.01564 0.01669 Eigenvalues --- 0.01852 0.01987 0.02125 0.02128 0.02151 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02238 Eigenvalues --- 0.02245 0.02248 0.02265 0.02277 0.02290 Eigenvalues --- 0.02300 0.02312 0.02336 0.02356 0.02478 Eigenvalues --- 0.02531 0.02964 0.03107 0.03448 0.04411 Eigenvalues --- 0.04907 0.05024 0.05263 0.05511 0.05562 Eigenvalues --- 0.05624 0.05973 0.06763 0.07212 0.07380 Eigenvalues --- 0.07586 0.08538 0.08687 0.09637 0.12845 Eigenvalues --- 0.15307 0.15814 0.15874 0.15975 0.15983 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16022 Eigenvalues --- 0.16038 0.16110 0.16316 0.17544 0.17844 Eigenvalues --- 0.19186 0.19719 0.21518 0.22023 0.22319 Eigenvalues --- 0.22900 0.23173 0.23461 0.23503 0.23717 Eigenvalues --- 0.24180 0.24601 0.24980 0.25004 0.25079 Eigenvalues --- 0.25331 0.25765 0.25910 0.26974 0.27889 Eigenvalues --- 0.28447 0.29568 0.29770 0.30639 0.31670 Eigenvalues --- 0.33192 0.33816 0.34470 0.34591 0.34714 Eigenvalues --- 0.34763 0.35064 0.35194 0.35410 0.35511 Eigenvalues --- 0.35546 0.35581 0.35609 0.35658 0.35733 Eigenvalues --- 0.35992 0.36084 0.36176 0.36640 0.37914 Eigenvalues --- 0.40177 0.40791 0.41234 0.42800 0.42991 Eigenvalues --- 0.43616 0.45464 0.46118 0.46366 0.47070 Eigenvalues --- 0.47204 0.47462 0.47678 0.48197 0.48380 Eigenvalues --- 0.48756 0.50230 0.51296 0.51497 0.52557 Eigenvalues --- 0.52884 0.54021 0.55880 0.57236 0.60358 Eigenvalues --- 0.67227 0.69745 1.31023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.51312431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.78355159D-03 Quartic linear search produced a step of -0.08444. Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 -0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 -0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.369805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926437 6.673795 2 9 0 -1.988850 10.819399 2.821670 3 9 0 2.368151 9.375478 -0.054391 4 8 0 1.084420 8.418274 4.470436 5 7 0 1.125780 11.197760 5.089105 6 7 0 2.143745 10.918692 5.934764 7 7 0 2.701428 12.623954 4.566410 8 7 0 -0.492434 7.381501 6.490008 9 7 0 3.769463 4.254656 11.989875 10 6 0 3.060361 11.797192 5.582692 11 6 0 1.479442 12.213727 4.284224 12 6 0 -0.101777 10.427964 5.116086 13 6 0 -0.055048 9.191346 4.179925 14 6 0 -1.351268 8.339412 4.374021 15 6 0 -1.369229 7.118137 3.444042 16 6 0 -1.478480 7.879643 5.803462 17 6 0 -2.193903 7.228571 8.034225 18 6 0 -0.874597 7.012629 7.765503 19 6 0 2.985450 4.722408 11.278443 20 6 0 0.120965 6.429657 8.682226 21 6 0 -0.114478 6.371218 10.060157 22 6 0 0.818235 5.809909 10.914100 23 6 0 2.013888 5.301705 10.397128 24 6 0 2.264372 5.361669 9.023630 25 6 0 1.322400 5.922155 8.177884 26 6 0 0.070074 9.649267 2.730205 27 6 0 1.179240 9.294622 1.966534 28 6 0 1.283833 9.733945 0.658679 29 6 0 0.321193 10.524501 0.058038 30 6 0 -0.790605 10.885540 0.808425 31 6 0 -0.892529 10.445719 2.114776 32 1 0 4.019156 11.848629 6.079450 33 1 0 0.823856 12.619193 3.527249 34 1 0 0.912127 7.972866 5.323128 35 1 0 -2.207680 8.975050 4.140851 36 1 0 -2.744174 7.002754 8.934829 37 1 0 -1.027551 6.781981 10.475304 38 1 0 0.628907 5.770720 11.980350 39 1 0 3.191604 4.967438 8.624416 40 1 0 1.511113 5.963259 7.112424 41 1 0 1.954123 8.677044 2.399299 42 1 0 0.441631 10.846929 -0.968926 43 1 0 -1.578959 11.502565 0.394467 44 1 0 -0.929815 11.080974 4.841723 45 1 0 -0.239750 10.104714 6.147103 46 1 0 -0.487248 6.499173 3.616933 47 1 0 -2.260342 6.514493 3.627478 48 1 0 -1.377473 7.428139 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918004 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482230 3.871090 5.596405 2.847807 0.000000 6 N 5.977736 5.174896 6.188848 3.085209 1.352506 7 N 7.665839 5.319703 5.658222 4.506847 2.188586 8 N 2.551354 5.245485 7.415393 2.764061 4.375497 9 N 9.341984 12.661359 13.162478 9.004839 10.139841 10 C 7.255108 5.837281 6.174185 4.069219 2.084599 11 C 6.630296 4.014008 5.260137 3.820495 1.343540 12 C 4.117947 2.996433 5.825985 2.421318 1.449209 13 C 4.045217 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875231 2.438870 3.849320 15 C 3.697730 3.804026 5.594876 2.960444 5.057135 16 C 1.734535 4.218261 7.165790 2.938628 4.278127 17 C 1.718370 6.332995 9.531383 4.986319 5.953863 18 C 2.540022 6.338339 8.789154 4.083020 5.355365 19 C 8.187359 11.551362 12.266428 7.976359 9.148577 20 C 3.984786 7.620188 9.489794 4.756260 6.054335 21 C 4.699643 8.700303 10.839424 6.072295 7.038828 22 C 6.072252 9.922809 11.637152 6.956667 7.940660 23 C 6.758154 10.190899 11.222984 6.760369 7.982938 24 C 6.291547 9.291987 9.926323 5.609518 7.129995 25 C 4.977345 7.977243 8.988292 4.475758 6.116471 26 C 5.273668 2.369966 3.620786 2.360646 3.012765 27 C 6.427592 3.618425 2.346101 2.654525 3.657218 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924168 2.343784 3.605895 4.797233 4.700451 31 C 5.610807 1.356928 4.059894 3.683476 3.672297 32 H 8.043557 6.911482 6.816620 4.792592 3.126666 33 H 6.810123 3.412977 5.072936 4.313376 2.133313 34 H 4.118317 4.772391 5.745002 0.977321 3.240425 35 H 2.847627 2.278102 6.220822 3.355078 4.117230 36 H 2.453610 7.246241 10.609984 6.049184 6.882166 37 H 4.423348 8.706490 11.363604 6.572390 7.290204 38 H 6.768851 10.780688 12.682833 7.975954 8.785722 39 H 7.115209 9.734188 9.768858 5.796900 7.455399 40 H 4.919324 7.364944 7.983796 3.631702 5.625149 41 H 6.569766 4.507229 2.584536 2.261185 3.778256 42 H 8.867650 4.502956 2.590950 5.991512 6.106626 43 H 7.360457 2.554612 4.506179 5.763677 5.426615 44 H 4.183679 2.295777 6.144691 3.359310 2.073718 45 H 3.538503 3.824739 6.766939 2.721896 2.044207 46 H 4.193563 4.642371 5.468552 2.623272 5.181300 47 H 3.433489 4.388081 6.569958 3.939847 5.961138 48 H 4.592871 3.471900 4.882121 3.367057 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446285 6.433063 0.000000 9 N 9.149683 11.238046 7.628202 0.000000 10 C 1.317537 1.358380 5.739678 9.921929 0.000000 11 C 2.200613 1.319532 5.666056 11.312297 2.087780 12 C 2.439962 3.603120 3.364701 10.017245 3.477301 13 C 3.301192 4.419313 2.967041 9.999656 4.296971 14 C 4.615595 5.900734 2.476407 10.045315 5.734074 15 C 5.743595 6.938586 3.180571 10.374822 6.788862 16 C 4.730071 6.442858 1.300684 8.885558 5.999751 17 C 6.069589 8.068467 2.302822 7.749391 7.381707 18 C 5.264914 7.383029 1.381667 6.857042 6.568151 19 C 8.225406 10.371426 6.488109 1.157412 9.082938 20 C 5.638405 7.871978 2.467404 5.383559 6.859854 21 C 6.542014 8.786767 3.729542 4.825831 7.718063 22 C 7.256061 9.501094 4.874458 3.505118 8.324578 23 C 7.174963 9.385377 5.086530 2.591370 8.152623 24 C 6.358942 8.532210 4.254285 3.505622 7.340954 25 C 5.538192 7.736832 2.876149 4.827002 6.653690 26 C 4.022530 4.375436 4.426658 11.337055 4.657476 27 C 4.394851 4.490085 5.188096 11.514246 4.783103 28 C 5.475413 5.062815 6.534027 12.829535 5.626628 29 C 6.165467 5.513496 7.204906 13.912952 6.296394 30 C 5.906849 5.416534 6.681885 13.776344 6.201184 31 C 4.902547 4.865362 5.356507 12.553127 5.429388 32 H 2.098305 2.151006 6.362251 9.626208 1.081065 33 H 3.229542 2.145963 6.159868 12.257982 3.146822 34 H 3.250980 5.040520 1.919404 8.150765 4.394059 35 H 5.092226 6.131472 3.316626 10.936889 6.147817 36 H 6.944545 8.963010 3.345285 7.701481 8.241122 37 H 6.912741 9.107632 4.065509 5.629621 8.111783 38 H 8.083654 10.306729 5.830599 3.487353 9.119231 39 H 6.614352 8.679281 4.894439 3.488307 7.477624 40 H 5.132584 7.229377 2.532392 5.639946 6.226959 41 H 4.190519 4.564311 4.939430 10.715975 4.592720 42 H 7.110786 6.237343 8.277522 14.915195 7.119301 43 H 6.700323 6.081475 7.437697 14.683027 6.966188 44 H 3.266166 3.955061 4.073604 10.944309 4.121105 45 H 2.527587 4.182785 2.756324 9.188849 3.751504 46 H 5.641507 6.970086 3.005509 9.657307 6.672237 47 H 6.642026 7.926303 3.474374 10.554387 7.748526 48 H 6.090402 6.952465 4.187072 11.338858 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976867 2.526381 1.506942 2.481671 17 C 7.239319 4.809225 4.825227 3.916771 4.664982 18 C 6.686720 4.391034 4.274908 3.672836 4.350956 19 C 10.358910 8.947569 8.922163 8.919691 9.277962 20 C 7.392114 5.362222 5.284754 4.937131 5.489376 21 C 8.368804 6.395403 6.521793 6.142929 6.775342 22 C 9.241284 7.469258 7.585898 7.340147 7.892922 23 C 9.242796 7.657935 7.619935 7.538551 7.942940 24 C 8.368320 6.821650 6.596030 6.599899 6.886220 25 C 7.400617 5.630737 5.344965 5.240325 5.575347 26 C 3.313269 2.515617 1.525463 2.537334 2.997962 27 C 3.739383 3.584012 2.536381 3.621034 3.662623 28 C 4.396835 4.719115 3.806072 4.763637 4.651820 29 C 4.696347 5.076620 4.348426 5.118539 5.091745 30 C 4.358713 4.386320 3.844262 4.417079 4.634070 31 C 3.668597 3.103782 2.557277 3.122684 3.614830 32 H 3.131498 4.464129 5.221923 6.638113 7.639216 33 H 1.080374 2.860539 3.598415 4.874906 5.922681 34 H 4.402962 2.664277 1.930553 2.481555 3.076704 35 H 4.909629 2.738042 2.163825 1.091717 2.153292 36 H 8.162187 5.770366 5.884764 4.952556 5.661495 37 H 8.609202 6.547631 6.810478 6.305240 7.047580 38 H 10.073039 8.327181 8.544888 8.268949 8.869985 39 H 8.618438 7.278193 6.937986 7.076281 7.229314 40 H 6.860617 5.149793 4.633892 4.619327 4.804908 41 H 4.035640 3.830584 2.733478 3.865117 3.816588 42 H 5.526371 6.123577 5.431235 6.168404 6.054535 43 H 4.998978 5.062660 4.689748 5.088637 5.344821 44 H 2.720010 1.089653 2.184922 2.812922 4.225005 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080236 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717338 1.398343 26 C 3.869690 6.254438 5.761814 10.288136 6.767203 27 C 4.877259 7.243171 6.561537 10.529918 7.377566 28 C 6.126794 8.530546 7.910204 11.865513 8.754877 29 C 6.576017 8.989350 8.553840 12.909688 9.549055 30 C 5.870178 8.219176 7.962878 12.722581 9.092997 31 C 4.531500 6.861741 6.611894 11.479016 7.764491 32 H 6.786238 7.985498 7.083678 8.881503 7.164886 33 H 5.739793 7.647124 7.230567 11.274427 8.085678 34 H 2.440167 4.189444 3.174844 7.094358 3.780339 35 H 2.120360 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673275 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774558 6.919999 42 H 7.639166 10.054615 9.629360 13.927628 10.618844 43 H 6.510983 8.775596 8.659551 13.611220 9.864638 44 H 3.387402 5.160523 5.010286 9.858602 6.122773 45 H 2.569724 3.956278 3.547286 8.105664 4.479174 46 H 2.769323 4.791363 4.198131 8.597398 5.102151 47 H 2.685116 4.464722 4.392229 9.448130 5.588228 48 H 3.436938 5.698735 5.407188 10.257766 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070642 9.025598 7.925001 6.718400 27 C 8.702110 9.608978 9.365624 8.151578 7.069292 28 C 10.082211 10.990382 10.724510 9.489502 8.430283 29 C 10.838909 11.846033 11.706391 10.526757 9.387007 30 C 10.316530 11.422568 11.444982 10.360291 9.132847 31 C 8.963035 10.091855 10.173765 9.140342 7.882247 32 H 7.933157 8.371730 8.094791 7.336764 6.840980 33 H 9.088264 10.046489 10.107276 9.217209 8.168676 34 H 5.104765 5.995511 5.839045 4.726587 3.538837 35 H 6.797030 8.065431 8.393813 7.543030 6.170840 36 H 2.929249 4.246310 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263454 9.056077 8.681114 7.414157 6.432770 42 H 11.915617 12.911999 12.743967 11.543900 10.425607 43 H 11.040878 12.198998 12.304976 11.266954 10.007019 44 H 7.076625 8.228825 8.539781 7.771848 6.543382 45 H 5.409868 6.502994 6.797830 6.086173 4.904914 46 H 6.455266 7.444999 7.325342 6.172333 4.940652 47 H 6.782670 7.941594 8.097410 7.135859 5.821777 48 H 7.837336 8.942429 8.944952 7.838039 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612856 6.429513 7.189273 7.200351 33 H 3.166058 3.689838 4.094500 4.083605 3.606112 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037450 4.989199 5.046321 4.094281 36 H 7.308993 8.318832 9.600984 10.029785 9.215796 37 H 8.331427 9.142344 10.508221 11.151009 10.504470 38 H 10.045925 10.630017 12.013173 12.838795 12.368844 39 H 8.148939 8.191552 9.476927 10.606745 10.581665 40 H 5.904837 6.139079 7.478004 8.484409 8.322689 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988217 4.920627 4.975773 4.040429 45 H 3.461014 4.488534 5.708027 6.129241 5.423524 46 H 3.319637 3.649045 4.727763 5.433468 5.217275 47 H 4.007836 4.724254 5.633810 5.956962 5.404928 48 H 2.671945 3.194767 3.927322 4.236443 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434559 5.024658 4.982101 0.000000 35 H 2.827980 7.126648 4.779801 3.483583 0.000000 36 H 7.861025 8.796494 8.574213 5.230108 5.211526 37 H 9.129055 8.394266 9.261545 5.632537 6.806435 38 H 11.022701 9.124439 10.880924 7.017711 8.931501 39 H 9.437538 7.383257 9.494035 5.012696 8.081806 40 H 7.130668 6.480346 7.591262 2.756607 5.632988 41 H 3.363420 5.278903 4.253271 3.182829 4.521329 42 H 3.383811 7.967540 4.847949 6.933366 6.052488 43 H 2.132504 7.986094 4.103011 6.554082 4.562786 44 H 2.800210 5.158835 2.677558 3.644836 2.561070 45 H 4.099032 4.602619 3.783847 2.559400 3.028851 46 H 4.242164 7.415413 6.259527 2.653511 3.060121 47 H 4.428738 8.596352 6.840299 3.881577 2.514093 48 H 3.069376 7.887891 5.750524 3.754530 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814959 10.099478 7.351505 5.456595 42 H 11.091051 12.233263 13.909951 11.582875 9.502749 43 H 9.723364 11.145010 13.113406 11.541154 9.239232 44 H 6.056178 7.087181 9.032630 8.286748 6.107799 45 H 4.864741 5.513121 7.318800 6.656041 4.598806 46 H 5.798907 6.885431 8.468954 6.399613 4.061909 47 H 5.351679 6.963048 8.869691 7.555560 5.164550 48 H 6.691896 8.110852 9.929638 8.105688 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974888 4.514113 0.000000 45 H 4.571362 7.187005 6.069621 1.770110 0.000000 46 H 3.490852 6.387168 6.050625 4.763284 4.411682 47 H 4.893544 6.870051 5.983103 4.908914 4.829181 48 H 3.557991 5.131488 4.544769 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492320652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000008 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2812 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2219 1099. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 2 cycles NFock= 2 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 0.000000013 0.000000695 0.000000263 2 9 0.000000339 0.000001129 0.000000689 3 9 -0.000000386 0.000000403 -0.000000070 4 8 -0.000000148 -0.000000085 -0.000000096 5 7 0.000000791 -0.000000285 0.000000374 6 7 0.000000653 -0.000000618 0.000000140 7 7 0.000001136 -0.000000568 0.000000481 8 7 -0.000000197 0.000000079 -0.000000213 9 7 -0.000000542 -0.000002092 -0.000001209 10 6 0.000000962 -0.000000705 0.000000209 11 6 0.000000841 0.000000001 0.000000658 12 6 0.000000515 0.000000253 0.000000403 13 6 0.000000019 0.000000261 0.000000174 14 6 -0.000000197 0.000000635 0.000000174 15 6 -0.000000634 0.000000848 -0.000000045 16 6 -0.000000183 0.000000448 0.000000057 17 6 -0.000000117 0.000000340 0.000000070 18 6 -0.000000216 -0.000000100 -0.000000081 19 6 -0.000000228 -0.000001893 -0.000000781 20 6 -0.000000182 -0.000000521 -0.000000275 21 6 -0.000000123 -0.000000666 -0.000000346 22 6 -0.000000251 -0.000000999 -0.000000484 23 6 -0.000000392 -0.000001323 -0.000000822 24 6 -0.000000482 -0.000001229 -0.000000893 25 6 -0.000000426 -0.000000753 -0.000000600 26 6 -0.000000008 0.000000578 0.000000239 27 6 -0.000000170 0.000000382 0.000000041 28 6 -0.000000169 0.000000584 0.000000078 29 6 -0.000000075 0.000000963 0.000000377 30 6 0.000000143 0.000001134 0.000000570 31 6 0.000000203 0.000000925 0.000000415 32 1 0.000001009 -0.000001158 0.000000175 33 1 0.000000917 0.000000206 0.000000654 34 1 -0.000000158 -0.000000113 -0.000000179 35 1 0.000000009 0.000000971 0.000000383 36 1 -0.000000021 0.000000275 0.000000078 37 1 0.000000121 -0.000000470 -0.000000158 38 1 -0.000000009 -0.000001200 -0.000000489 39 1 -0.000000659 -0.000001426 -0.000000952 40 1 -0.000000563 -0.000000676 -0.000000581 41 1 -0.000000291 0.000000082 -0.000000152 42 1 -0.000000065 0.000001108 0.000000399 43 1 0.000000279 0.000001429 0.000000743 44 1 0.000000651 0.000000441 0.000000594 45 1 0.000000517 0.000000066 0.000000345 46 1 -0.000000794 0.000000557 -0.000000278 47 1 -0.000000773 0.000001060 -0.000000067 48 1 -0.000000660 0.000001026 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000625 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 0.000000076 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 102 152 DE= 4.77D-11 DEPred=-3.37D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00280 0.00335 0.00415 0.00531 0.00773 Eigenvalues --- 0.00875 0.01045 0.01337 0.01606 0.01672 Eigenvalues --- 0.01853 0.01987 0.02125 0.02128 0.02151 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02245 0.02248 0.02265 0.02277 0.02290 Eigenvalues --- 0.02300 0.02320 0.02351 0.02357 0.02480 Eigenvalues --- 0.02532 0.02966 0.03126 0.03444 0.04402 Eigenvalues --- 0.04910 0.05081 0.05267 0.05503 0.05563 Eigenvalues --- 0.05622 0.05984 0.06763 0.07241 0.07380 Eigenvalues --- 0.07552 0.08535 0.08634 0.09632 0.12831 Eigenvalues --- 0.15303 0.15758 0.15864 0.15974 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16037 0.16106 0.16315 0.17554 0.17842 Eigenvalues --- 0.19195 0.19740 0.21542 0.22022 0.22268 Eigenvalues --- 0.22903 0.23143 0.23454 0.23510 0.23717 Eigenvalues --- 0.24176 0.24602 0.24977 0.25004 0.25076 Eigenvalues --- 0.25349 0.25766 0.25924 0.26870 0.27884 Eigenvalues --- 0.28437 0.29573 0.29771 0.30649 0.31644 Eigenvalues --- 0.33197 0.33742 0.34470 0.34588 0.34713 Eigenvalues --- 0.34762 0.35069 0.35166 0.35360 0.35510 Eigenvalues --- 0.35545 0.35576 0.35607 0.35642 0.35733 Eigenvalues --- 0.35979 0.36060 0.36138 0.36633 0.37915 Eigenvalues --- 0.40074 0.40745 0.41269 0.42790 0.42935 Eigenvalues --- 0.43616 0.45461 0.46118 0.46350 0.47078 Eigenvalues --- 0.47200 0.47461 0.47653 0.48116 0.48350 Eigenvalues --- 0.48706 0.50143 0.51256 0.51471 0.52465 Eigenvalues --- 0.52884 0.53985 0.55865 0.56788 0.60270 Eigenvalues --- 0.67077 0.69493 1.31023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.26247393D-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= 2.80496130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 -0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 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2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 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0.00000 -0.00000 -0.00000 3.14071 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11767 -0.00000 0.00000 0.00000 0.00000 -3.11767 D88 0.01491 0.00000 0.00000 0.00000 0.00000 0.01491 D89 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D92 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D93 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D94 0.00339 0.00000 0.00000 0.00000 0.00000 0.00340 D95 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00351 D96 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12677 D102 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 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=-2.411208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978122 7.926451 6.673797 2 9 0 -1.988852 10.819389 2.821667 3 9 0 2.368164 9.375494 -0.054384 4 8 0 1.084422 8.418275 4.470438 5 7 0 1.125769 11.197764 5.089107 6 7 0 2.143735 10.918699 5.934765 7 7 0 2.701406 12.623972 4.566419 8 7 0 -0.492434 7.381491 6.490003 9 7 0 3.769459 4.254639 11.989870 10 6 0 3.060346 11.797208 5.582696 11 6 0 1.479423 12.213738 4.284231 12 6 0 -0.101783 10.427960 5.116086 13 6 0 -0.055047 9.191343 4.179924 14 6 0 -1.351265 8.339404 4.374016 15 6 0 -1.369218 7.118129 3.444039 16 6 0 -1.478479 7.879638 5.803459 17 6 0 -2.193897 7.228588 8.034229 18 6 0 -0.874594 7.012631 7.765502 19 6 0 2.985447 4.722395 11.278439 20 6 0 0.120967 6.429656 8.682224 21 6 0 -0.114457 6.371255 10.060160 22 6 0 0.818254 5.809943 10.914102 23 6 0 2.013886 5.301696 10.397124 24 6 0 2.264352 5.361621 9.023621 25 6 0 1.322381 5.922111 8.177876 26 6 0 0.070076 9.649266 2.730205 27 6 0 1.179247 9.294627 1.966538 28 6 0 1.283841 9.733954 0.658683 29 6 0 0.321200 10.524506 0.058041 30 6 0 -0.790602 10.885538 0.808425 31 6 0 -0.892528 10.445715 2.114775 32 1 0 4.019140 11.848649 6.079455 33 1 0 0.823834 12.619202 3.527258 34 1 0 0.912128 7.972862 5.323127 35 1 0 -2.207678 8.975038 4.140843 36 1 0 -2.744165 7.002781 8.934838 37 1 0 -1.027513 6.782052 10.475311 38 1 0 0.628942 5.770785 11.980357 39 1 0 3.191567 4.967355 8.624403 40 1 0 1.511079 5.963186 7.112412 41 1 0 1.954132 8.677054 2.399304 42 1 0 0.441639 10.846936 -0.968923 43 1 0 -1.578958 11.502560 0.394466 44 1 0 -0.929825 11.080965 4.841722 45 1 0 -0.239756 10.104709 6.147103 46 1 0 -0.487236 6.499166 3.616934 47 1 0 -2.260330 6.514481 3.627471 48 1 0 -1.377458 7.428130 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917993 0.000000 3 F 8.714983 5.416650 0.000000 4 O 4.647682 4.234243 4.799821 0.000000 5 N 5.482211 3.871087 5.596402 2.847809 0.000000 6 N 5.977720 5.174894 6.188841 3.085209 1.352505 7 N 7.665819 5.319700 5.658222 4.506854 2.188586 8 N 2.551354 5.245484 7.415394 2.764062 4.375503 9 N 9.341984 12.661359 13.162478 9.004839 10.139852 10 C 7.255091 5.837278 6.174180 4.069223 2.084599 11 C 6.630276 4.014005 5.260140 3.820502 1.343540 12 C 4.117928 2.996432 5.825984 2.421318 1.449210 13 C 4.045210 2.869669 4.882134 1.407275 2.499332 14 C 2.847137 2.994434 5.875233 2.438870 3.849320 15 C 3.697742 3.804027 5.594880 2.960443 5.057136 16 C 1.734534 4.218258 7.165792 2.938628 4.278126 17 C 1.718370 6.332985 9.531383 4.986315 5.953846 18 C 2.540022 6.338334 8.789154 4.083017 5.355360 19 C 8.187359 11.551363 12.266428 7.976358 9.148586 20 C 3.984786 7.620185 9.489794 4.756258 6.054335 21 C 4.699644 8.700289 10.839412 6.072280 7.038800 22 C 6.072253 9.922797 11.637142 6.956655 7.940639 23 C 6.758154 10.190898 11.222984 6.760368 7.982945 24 C 6.291546 9.291997 9.926335 5.609531 7.130031 25 C 4.977344 7.977253 8.988305 4.475774 6.116507 26 C 5.273663 2.369966 3.620787 2.360646 3.012764 27 C 6.427590 3.618425 2.346101 2.654525 3.657215 28 C 7.590322 4.070281 1.346371 4.037357 4.668659 29 C 7.836048 3.613990 2.350091 4.948532 5.139283 30 C 6.924163 2.343784 3.605895 4.797233 4.700447 31 C 5.610800 1.356928 4.059894 3.683476 3.672294 32 H 8.043541 6.911479 6.816613 4.792596 3.126666 33 H 6.810102 3.412974 5.072944 4.313385 2.133313 34 H 4.118313 4.772390 5.745002 0.977321 3.240432 35 H 2.847626 2.278100 6.220822 3.355078 4.117230 36 H 2.453610 7.246230 10.609985 6.049179 6.882144 37 H 4.423350 8.706465 11.363584 6.572366 7.290153 38 H 6.768853 10.780670 12.682816 7.975935 8.785685 39 H 7.115207 9.734207 9.768881 5.796924 7.455457 40 H 4.919321 7.364966 7.983822 3.631738 5.625214 41 H 6.569766 4.507229 2.584536 2.261186 3.778254 42 H 8.867647 4.502956 2.590950 5.991512 6.106622 43 H 7.360450 2.554612 4.506179 5.763676 5.426611 44 H 4.183656 2.295776 6.144691 3.359310 2.073718 45 H 3.538483 3.824740 6.766938 2.721895 2.044207 46 H 4.193575 4.642373 5.468560 2.623272 5.181302 47 H 3.433509 4.388080 6.569962 3.939847 5.961139 48 H 4.592882 3.471902 4.882125 3.367055 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446293 6.433071 0.000000 9 N 9.149697 11.238064 7.628202 0.000000 10 C 1.317537 1.358380 5.739687 9.921948 0.000000 11 C 2.200613 1.319532 5.666062 11.312311 2.087780 12 C 2.439962 3.603120 3.364704 10.017250 3.477301 13 C 3.301191 4.419316 2.967042 9.999657 4.296972 14 C 4.615596 5.900736 2.476406 10.045314 5.734075 15 C 5.743595 6.938590 3.180567 10.374815 6.788863 16 C 4.730071 6.442857 1.300684 8.885558 5.999751 17 C 6.069574 8.068449 2.302822 7.749391 7.381691 18 C 5.264910 7.383025 1.381667 6.857042 6.568148 19 C 8.225419 10.371442 6.488109 1.157412 9.082955 20 C 5.638407 7.871980 2.467404 5.383559 6.859857 21 C 6.541985 8.786737 3.729539 4.825831 7.718032 22 C 7.256038 9.501070 4.874456 3.505118 8.324554 23 C 7.174973 9.385390 5.086530 2.591370 8.152636 24 C 6.358986 8.532257 4.254287 3.505622 7.341005 25 C 5.538236 7.736877 2.876153 4.827002 6.653738 26 C 4.022527 4.375437 4.426658 11.337055 4.657475 27 C 4.394846 4.490087 5.188096 11.514246 4.783100 28 C 5.475406 5.062814 6.534028 12.829535 5.626623 29 C 6.165461 5.513494 7.204906 13.912953 6.296389 30 C 5.906843 5.416530 6.681884 13.776345 6.201178 31 C 4.902543 4.865360 5.356506 12.553128 5.429385 32 H 2.098306 2.151006 6.362260 9.626231 1.081065 33 H 3.229542 2.145963 6.159873 12.257994 3.146822 34 H 3.250987 5.040531 1.919404 8.150765 4.394069 35 H 5.092227 6.131472 3.316626 10.936889 6.147818 36 H 6.944524 8.962986 3.345285 7.701480 8.241099 37 H 6.912686 9.107572 4.065503 5.629622 8.111723 38 H 8.083613 10.306685 5.830596 3.487353 9.119186 39 H 6.614424 8.679359 4.894443 3.488307 7.477706 40 H 5.132662 7.229456 2.532399 5.639947 6.227043 41 H 4.190514 4.564315 4.939432 10.715975 4.592718 42 H 7.110779 6.237340 8.277522 14.915196 7.119294 43 H 6.700318 6.081470 7.437696 14.683028 6.966182 44 H 3.266167 3.955060 4.073604 10.944313 4.121105 45 H 2.527588 4.182784 2.756328 9.188854 3.751504 46 H 5.641508 6.970093 3.005503 9.657298 6.672241 47 H 6.642027 7.926306 3.474370 10.554380 7.748528 48 H 6.090400 6.952467 4.187067 11.338850 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391216 1.551710 0.000000 14 C 4.799096 2.544394 1.563219 0.000000 15 C 5.897958 3.918816 2.562575 1.535152 0.000000 16 C 5.462752 2.976864 2.526379 1.506942 2.481672 17 C 7.239301 4.809208 4.825220 3.916771 4.664991 18 C 6.686715 4.391027 4.274905 3.672835 4.350957 19 C 10.358922 8.947573 8.922164 8.919690 9.277956 20 C 7.392114 5.362219 5.284752 4.937130 5.489374 21 C 8.368776 6.395380 6.521778 6.142925 6.775345 22 C 9.241262 7.469240 7.585886 7.340144 7.892923 23 C 9.242805 7.657938 7.619935 7.538550 7.942935 24 C 8.368359 6.821673 6.596043 6.599901 6.886209 25 C 7.400655 5.630761 5.344979 5.240327 5.575336 26 C 3.313272 2.515617 1.525462 2.537334 2.997963 27 C 3.739387 3.584011 2.536381 3.621035 3.662626 28 C 4.396837 4.719114 3.806072 4.763639 4.651824 29 C 4.696347 5.076619 4.348426 5.118540 5.091748 30 C 4.358711 4.386319 3.844261 4.417079 4.634073 31 C 3.668596 3.103782 2.557277 3.122684 3.614831 32 H 3.131498 4.464129 5.221924 6.638115 7.639217 33 H 1.080374 2.860539 3.598419 4.874908 5.922686 34 H 4.402971 2.664280 1.930553 2.481554 3.076699 35 H 4.909629 2.738042 2.163825 1.091717 2.153292 36 H 8.162163 5.770346 5.884756 4.952557 5.661506 37 H 8.609147 6.547588 6.810453 6.305232 7.047588 38 H 10.072999 8.327151 8.544870 8.268944 8.869989 39 H 8.618503 7.278231 6.938009 7.076286 7.229299 40 H 6.860686 5.149840 4.633922 4.619333 4.804890 41 H 4.035646 3.830583 2.733479 3.865119 3.816592 42 H 5.526370 6.123576 5.431235 6.168405 6.054539 43 H 4.998975 5.062659 4.689747 5.088637 5.344823 44 H 2.720009 1.089653 2.184922 2.812920 4.225004 45 H 3.297555 1.089277 2.176728 2.737808 4.183527 46 H 6.080243 4.222730 2.784163 2.169376 1.091283 47 H 6.848256 4.710692 3.511989 2.171191 1.091842 48 H 5.884082 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265683 1.433958 2.792189 24 C 5.542440 4.933603 3.763201 2.452100 2.418956 25 C 4.161080 3.753894 2.487164 3.717338 1.398344 26 C 3.869689 6.254433 5.761811 10.288136 6.767201 27 C 4.877260 7.243169 6.561536 10.529918 7.377565 28 C 6.126795 8.530545 7.910203 11.865513 8.754877 29 C 6.576017 8.989347 8.553838 12.909688 9.549054 30 C 5.870176 8.219171 7.962875 12.722581 9.092995 31 C 4.531498 6.861734 6.611891 11.479016 7.764489 32 H 6.786239 7.985483 7.083676 8.881523 7.164890 33 H 5.739791 7.647104 7.230561 11.274437 8.085677 34 H 2.440166 4.189440 3.174841 7.094359 3.780338 35 H 2.120360 4.267169 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820194 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066116 4.644115 2.673000 3.401445 39 H 6.184533 5.870664 4.631904 2.673275 3.401508 40 H 3.784654 4.022168 2.686875 4.590109 2.148096 41 H 4.899690 7.145389 6.290317 9.774558 6.919999 42 H 7.639166 10.054613 9.629358 13.927628 10.618843 43 H 6.510981 8.775590 8.659548 13.611220 9.864636 44 H 3.387396 5.160503 5.010277 9.858605 6.122769 45 H 2.569721 3.956259 3.547278 8.105667 4.479171 46 H 2.769324 4.791372 4.198132 8.597389 5.102147 47 H 2.685119 4.464737 4.392234 9.448125 5.588228 48 H 3.436939 5.698743 5.407189 10.257759 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422006 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031665 9.070631 9.025598 7.925013 6.718413 27 C 8.702097 9.608967 9.365624 8.151590 7.069305 28 C 10.082199 10.990371 10.724510 9.489514 8.430296 29 C 10.838896 11.846022 11.706390 10.526768 9.387019 30 C 10.316517 11.422557 11.444982 10.360302 9.132859 31 C 8.963021 10.091844 10.173764 9.140353 7.882259 32 H 7.933126 8.371705 8.094807 7.336820 6.841033 33 H 9.088236 10.046467 10.107284 9.217244 8.168710 34 H 5.104753 5.995501 5.839045 4.726600 3.538852 35 H 6.797027 8.065429 8.393814 7.543034 6.170844 36 H 2.929255 4.246314 5.260325 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145881 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263443 9.056066 8.681114 7.414170 6.432784 42 H 11.915604 12.911988 12.743966 11.543912 10.425619 43 H 11.040865 12.198987 12.304976 11.266965 10.007030 44 H 7.076601 8.228806 8.539782 7.771868 6.543403 45 H 5.409842 6.502975 6.797832 6.086197 4.904940 46 H 6.455268 7.444998 7.325335 6.172318 4.940637 47 H 6.782681 7.941602 8.097405 7.135844 5.821761 48 H 7.837337 8.942428 8.944946 7.838028 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625821 5.612852 6.429507 7.189267 7.200345 33 H 3.166064 3.689846 4.094507 4.083609 3.606113 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046320 4.094279 36 H 7.308988 8.318829 9.600982 10.029782 9.215790 37 H 8.331404 9.142322 10.508200 11.150987 10.504447 38 H 10.045907 10.629999 12.013155 12.838777 12.368826 39 H 8.148961 8.191574 9.476950 10.606766 10.581686 40 H 5.904864 6.139108 7.478031 8.484433 8.322712 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920627 4.975773 4.040429 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319641 3.649051 4.727770 5.433474 5.217280 47 H 4.007837 4.724257 5.633813 5.956964 5.404929 48 H 2.671946 3.194769 3.927325 4.236446 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466173 0.000000 33 H 3.108867 4.161423 0.000000 34 H 4.434558 5.024668 4.982110 0.000000 35 H 2.827978 7.126649 4.779800 3.483582 0.000000 36 H 7.861018 8.796473 8.574189 5.230103 5.211526 37 H 9.129031 8.394204 9.261492 5.632516 6.806428 38 H 11.022683 9.124391 10.880886 7.017695 8.931497 39 H 9.437559 7.383349 9.494093 5.012718 8.081812 40 H 7.130692 6.480436 7.591323 2.756643 5.632995 41 H 3.363420 5.278901 4.253280 3.182829 4.521330 42 H 3.383811 7.967533 4.847953 6.933365 6.052486 43 H 2.132504 7.986087 4.103010 6.554081 4.562784 44 H 2.800210 5.158835 2.677556 3.644838 2.561068 45 H 4.099032 4.602619 3.783845 2.559403 3.028854 46 H 4.242168 7.415417 6.259535 2.653506 3.060122 47 H 4.428739 8.596355 6.840301 3.881573 2.514093 48 H 3.069378 7.887891 5.750529 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317039 0.000000 38 H 4.708593 2.455946 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744375 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814938 10.099461 7.351529 5.456626 42 H 11.091048 12.233241 13.909933 11.582896 9.502773 43 H 9.723357 11.144987 13.113388 11.541174 9.239254 44 H 6.056154 7.087137 9.032600 8.286783 6.107840 45 H 4.864718 5.513075 7.318769 6.656080 4.598854 46 H 5.798918 6.885438 8.468957 6.399593 4.061885 47 H 5.351698 6.963070 8.869706 7.555535 5.164520 48 H 6.691907 8.110857 9.929640 8.105673 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478996 5.974887 4.514112 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490859 6.387174 6.050629 4.763284 4.411682 47 H 4.893547 6.870054 5.983103 4.908913 4.829182 48 H 3.557992 5.131491 4.544772 4.417728 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492995507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000015 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 440. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000241 0.000000744 0.000000293 2 9 0.000000274 0.000001157 0.000000648 3 9 -0.000000393 0.000000400 -0.000000076 4 8 -0.000000174 0.000000030 -0.000000229 5 7 0.000000591 -0.000000230 0.000000581 6 7 0.000000775 -0.000000635 0.000000172 7 7 0.000001143 -0.000000469 0.000000512 8 7 -0.000000298 0.000000006 -0.000000041 9 7 -0.000000411 -0.000002176 -0.000001075 10 6 0.000000932 -0.000000735 0.000000255 11 6 0.000000796 -0.000000259 0.000000349 12 6 0.000000642 0.000000346 0.000000357 13 6 -0.000000001 0.000000248 0.000000192 14 6 -0.000000084 0.000000767 0.000000010 15 6 -0.000000702 0.000000748 -0.000000119 16 6 0.000000162 0.000000411 0.000000295 17 6 0.000000111 0.000000182 0.000000082 18 6 -0.000000114 0.000000008 -0.000000164 19 6 -0.000000573 -0.000001661 -0.000001149 20 6 -0.000000294 -0.000000504 -0.000000521 21 6 -0.000000005 -0.000000698 -0.000000321 22 6 -0.000000124 -0.000001155 -0.000000580 23 6 -0.000000312 -0.000001384 -0.000000706 24 6 -0.000000542 -0.000001125 -0.000000709 25 6 -0.000000542 -0.000000730 -0.000000500 26 6 0.000000193 0.000000540 0.000000212 27 6 -0.000000253 0.000000369 0.000000111 28 6 -0.000000272 0.000000599 0.000000076 29 6 0.000000051 0.000000936 0.000000371 30 6 0.000000095 0.000001150 0.000000505 31 6 0.000000208 0.000000924 0.000000474 32 1 0.000000996 -0.000001179 0.000000174 33 1 0.000000969 0.000000230 0.000000675 34 1 -0.000000168 -0.000000162 -0.000000053 35 1 -0.000000026 0.000000958 0.000000394 36 1 -0.000000092 0.000000236 0.000000092 37 1 0.000000016 -0.000000503 -0.000000131 38 1 -0.000000067 -0.000001255 -0.000000557 39 1 -0.000000638 -0.000001336 -0.000000957 40 1 -0.000000496 -0.000000597 -0.000000599 41 1 -0.000000316 0.000000080 -0.000000142 42 1 -0.000000066 0.000001100 0.000000393 43 1 0.000000250 0.000001451 0.000000736 44 1 0.000000672 0.000000453 0.000000605 45 1 0.000000520 0.000000031 0.000000335 46 1 -0.000000761 0.000000594 -0.000000236 47 1 -0.000000774 0.000001068 -0.000000045 48 1 -0.000000655 0.000001026 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002176 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000061 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= -2.55D-11 DEPred=-2.41D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00280 0.00335 0.00415 0.00531 0.00773 Eigenvalues --- 0.00875 0.01045 0.01337 0.01606 0.01672 Eigenvalues --- 0.01853 0.01987 0.02125 0.02128 0.02151 Eigenvalues --- 0.02178 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02245 0.02248 0.02265 0.02277 0.02290 Eigenvalues --- 0.02300 0.02320 0.02351 0.02357 0.02480 Eigenvalues --- 0.02532 0.02966 0.03126 0.03444 0.04402 Eigenvalues --- 0.04910 0.05081 0.05267 0.05503 0.05563 Eigenvalues --- 0.05622 0.05984 0.06763 0.07241 0.07380 Eigenvalues --- 0.07552 0.08535 0.08634 0.09632 0.12831 Eigenvalues --- 0.15303 0.15758 0.15864 0.15974 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16037 0.16106 0.16315 0.17554 0.17842 Eigenvalues --- 0.19195 0.19740 0.21542 0.22022 0.22268 Eigenvalues --- 0.22903 0.23143 0.23454 0.23510 0.23717 Eigenvalues --- 0.24176 0.24602 0.24977 0.25004 0.25076 Eigenvalues --- 0.25349 0.25766 0.25924 0.26870 0.27884 Eigenvalues --- 0.28437 0.29573 0.29771 0.30649 0.31644 Eigenvalues --- 0.33197 0.33742 0.34470 0.34588 0.34713 Eigenvalues --- 0.34762 0.35069 0.35166 0.35360 0.35510 Eigenvalues --- 0.35545 0.35576 0.35607 0.35642 0.35733 Eigenvalues --- 0.35979 0.36060 0.36138 0.36633 0.37915 Eigenvalues --- 0.40074 0.40745 0.41269 0.42790 0.42935 Eigenvalues --- 0.43616 0.45461 0.46118 0.46350 0.47078 Eigenvalues --- 0.47200 0.47461 0.47653 0.48116 0.48350 Eigenvalues --- 0.48706 0.50143 0.51256 0.51471 0.52465 Eigenvalues --- 0.52884 0.53985 0.55865 0.56788 0.60270 Eigenvalues --- 0.67077 0.69493 1.31023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.05671021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80496133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 0.00000 0.00000 -0.00001 -0.00001 1.27170 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11833 -0.00000 0.00000 -0.00000 -0.00000 3.11833 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 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-0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.140160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926439 6.673795 2 9 0 -1.988850 10.819395 2.821669 3 9 0 2.368157 9.375483 -0.054388 4 8 0 1.084421 8.418273 4.470437 5 7 0 1.125777 11.197762 5.089104 6 7 0 2.143746 10.918693 5.934757 7 7 0 2.701417 12.623965 4.566411 8 7 0 -0.492434 7.381498 6.490007 9 7 0 3.769461 4.254650 11.989874 10 6 0 3.060358 11.797199 5.582686 11 6 0 1.479432 12.213735 4.284227 12 6 0 -0.101777 10.427963 5.116087 13 6 0 -0.055047 9.191345 4.179925 14 6 0 -1.351267 8.339410 4.374020 15 6 0 -1.369227 7.118136 3.444042 16 6 0 -1.478479 7.879642 5.803462 17 6 0 -2.193901 7.228574 8.034226 18 6 0 -0.874597 7.012629 7.765503 19 6 0 2.985449 4.722403 11.278442 20 6 0 0.120965 6.429656 8.682226 21 6 0 -0.114472 6.371229 10.060158 22 6 0 0.818240 5.809919 10.914101 23 6 0 2.013887 5.301701 10.397127 24 6 0 2.264366 5.361654 9.023627 25 6 0 1.322393 5.922141 8.177882 26 6 0 0.070076 9.649267 2.730205 27 6 0 1.179243 9.294623 1.966536 28 6 0 1.283837 9.733947 0.658682 29 6 0 0.321197 10.524502 0.058040 30 6 0 -0.790603 10.885538 0.808425 31 6 0 -0.892528 10.445717 2.114776 32 1 0 4.019155 11.848637 6.079441 33 1 0 0.823841 12.619202 3.527257 34 1 0 0.912128 7.972865 5.323129 35 1 0 -2.207679 8.975048 4.140850 36 1 0 -2.744172 7.002759 8.934831 37 1 0 -1.027540 6.782002 10.475307 38 1 0 0.628917 5.770739 11.980353 39 1 0 3.191593 4.967412 8.624413 40 1 0 1.511103 5.963237 7.112421 41 1 0 1.954127 8.677047 2.399302 42 1 0 0.441636 10.846931 -0.968925 43 1 0 -1.578957 11.502563 0.394466 44 1 0 -0.929817 11.080970 4.841724 45 1 0 -0.239749 10.104712 6.147104 46 1 0 -0.487246 6.499172 3.616932 47 1 0 -2.260340 6.514491 3.627477 48 1 0 -1.377472 7.428138 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918002 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647685 4.234244 4.799820 0.000000 5 N 5.482228 3.871088 5.596402 2.847810 0.000000 6 N 5.977737 5.174894 6.188838 3.085208 1.352505 7 N 7.665836 5.319700 5.658222 4.506855 2.188586 8 N 2.551354 5.245484 7.415393 2.764061 4.375500 9 N 9.341984 12.661359 13.162478 9.004839 10.139847 10 C 7.255108 5.837278 6.174177 4.069223 2.084599 11 C 6.630291 4.014005 5.260141 3.820503 1.343540 12 C 4.117944 2.996434 5.825984 2.421318 1.449209 13 C 4.045216 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994434 5.875232 2.438870 3.849320 15 C 3.697732 3.804024 5.594878 2.960445 5.057136 16 C 1.734535 4.218260 7.165791 2.938628 4.278128 17 C 1.718370 6.332993 9.531383 4.986318 5.953861 18 C 2.540022 6.338338 8.789154 4.083019 5.355366 19 C 8.187359 11.551362 12.266427 7.976358 9.148582 20 C 3.984786 7.620187 9.489793 4.756259 6.054338 21 C 4.699643 8.700299 10.839420 6.072290 7.038822 22 C 6.072252 9.922805 11.637149 6.956663 7.940656 23 C 6.758154 10.190899 11.222984 6.760368 7.982943 24 C 6.291547 9.291990 9.926326 5.609521 7.130008 25 C 4.977345 7.977246 8.988295 4.475762 6.116484 26 C 5.273668 2.369966 3.620786 2.360646 3.012764 27 C 6.427592 3.618425 2.346101 2.654525 3.657215 28 C 7.590324 4.070281 1.346371 4.037357 4.668659 29 C 7.836051 3.613990 2.350091 4.948532 5.139284 30 C 6.924168 2.343784 3.605895 4.797233 4.700448 31 C 5.610806 1.356928 4.059894 3.683476 3.672295 32 H 8.043559 6.911479 6.816608 4.792594 3.126666 33 H 6.810116 3.412974 5.072948 4.313386 2.133313 34 H 4.118317 4.772390 5.745002 0.977321 3.240428 35 H 2.847627 2.278101 6.220823 3.355078 4.117228 36 H 2.453610 7.246239 10.609985 6.049182 6.882163 37 H 4.423349 8.706482 11.363598 6.572383 7.290191 38 H 6.768852 10.780683 12.682827 7.975948 8.785713 39 H 7.115208 9.734194 9.768865 5.796906 7.455418 40 H 4.919323 7.364951 7.983803 3.631713 5.625170 41 H 6.569767 4.507229 2.584536 2.261185 3.778254 42 H 8.867650 4.502956 2.590950 5.991512 6.106623 43 H 7.360456 2.554612 4.506179 5.763676 5.426611 44 H 4.183673 2.295778 6.144691 3.359310 2.073717 45 H 3.538501 3.824741 6.766938 2.721895 2.044207 46 H 4.193565 4.642369 5.468554 2.623272 5.181301 47 H 3.433492 4.388079 6.569961 3.939847 5.961138 48 H 4.592873 3.471897 4.882125 3.367058 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433069 0.000000 9 N 9.149692 11.238059 7.628201 0.000000 10 C 1.317537 1.358380 5.739685 9.921942 0.000000 11 C 2.200613 1.319532 5.666060 11.312306 2.087780 12 C 2.439962 3.603120 3.364702 10.017246 3.477301 13 C 3.301190 4.419315 2.967041 9.999655 4.296971 14 C 4.615595 5.900735 2.476407 10.045314 5.734075 15 C 5.743595 6.938589 3.180571 10.374821 6.788863 16 C 4.730073 6.442860 1.300684 8.885557 5.999754 17 C 6.069591 8.068466 2.302822 7.749391 7.381709 18 C 5.264918 7.383032 1.381667 6.857042 6.568156 19 C 8.225414 10.371438 6.488109 1.157412 9.082951 20 C 5.638411 7.871984 2.467404 5.383559 6.859861 21 C 6.542012 8.786763 3.729541 4.825831 7.718061 22 C 7.256060 9.501093 4.874457 3.505118 8.324578 23 C 7.174971 9.385388 5.086529 2.591370 8.152634 24 C 6.358959 8.532231 4.254285 3.505622 7.340976 25 C 5.538209 7.736852 2.876150 4.827002 6.653711 26 C 4.022525 4.375436 4.426658 11.337054 4.657473 27 C 4.394843 4.490087 5.188096 11.514245 4.783097 28 C 5.475403 5.062814 6.534027 12.829534 5.626620 29 C 6.165459 5.513493 7.204906 13.912952 6.296386 30 C 5.906842 5.416529 6.681884 13.776344 6.201177 31 C 4.902542 4.865359 5.356506 12.553127 5.429384 32 H 2.098305 2.151006 6.362258 9.626225 1.081065 33 H 3.229542 2.145963 6.159871 12.257989 3.146822 34 H 3.250981 5.040527 1.919404 8.150764 4.394064 35 H 5.092226 6.131470 3.316626 10.936888 6.147816 36 H 6.944547 8.963007 3.345285 7.701480 8.241123 37 H 6.912732 9.107618 4.065507 5.629621 8.111772 38 H 8.083648 10.306722 5.830597 3.487353 9.119225 39 H 6.614376 8.679312 4.894440 3.488307 7.477655 40 H 5.132609 7.229407 2.532394 5.639946 6.226990 41 H 4.190510 4.564314 4.939431 10.715974 4.592715 42 H 7.110777 6.237339 8.277522 14.915195 7.119292 43 H 6.700317 6.081469 7.437696 14.683027 6.966181 44 H 3.266167 3.955060 4.073602 10.944309 4.121105 45 H 2.527589 4.182785 2.756325 9.188849 3.751505 46 H 5.641507 6.970092 3.005509 9.657307 6.672240 47 H 6.642027 7.926305 3.474374 10.554386 7.748528 48 H 6.090400 6.952467 4.187072 11.338857 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391216 1.551710 0.000000 14 C 4.799094 2.544394 1.563218 0.000000 15 C 5.897957 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976866 2.526380 1.506942 2.481671 17 C 7.239316 4.809221 4.825226 3.916771 4.664984 18 C 6.686721 4.391032 4.274907 3.672835 4.350956 19 C 10.358918 8.947569 8.922163 8.919691 9.277962 20 C 7.392117 5.362221 5.284753 4.937131 5.489376 21 C 8.368798 6.395396 6.521788 6.142928 6.775343 22 C 9.241280 7.469252 7.585894 7.340146 7.892923 23 C 9.242802 7.657936 7.619935 7.538551 7.942940 24 C 8.368336 6.821656 6.596033 6.599900 6.886219 25 C 7.400632 5.630744 5.344969 5.240326 5.575345 26 C 3.313271 2.515617 1.525463 2.537334 2.997962 27 C 3.739387 3.584012 2.536381 3.621034 3.662625 28 C 4.396838 4.719115 3.806072 4.763638 4.651822 29 C 4.696347 5.076620 4.348426 5.118540 5.091745 30 C 4.358711 4.386320 3.844262 4.417078 4.634070 31 C 3.668596 3.103783 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221923 6.638114 7.639217 33 H 1.080374 2.860538 3.598420 4.874907 5.922685 34 H 4.402968 2.664277 1.930553 2.481555 3.076705 35 H 4.909627 2.738041 2.163825 1.091717 2.153292 36 H 8.162182 5.770362 5.884762 4.952557 5.661497 37 H 8.609187 6.547618 6.810470 6.305237 7.047583 38 H 10.073029 8.327172 8.544882 8.268948 8.869987 39 H 8.618463 7.278204 6.937993 7.076283 7.229311 40 H 6.860642 5.149807 4.633901 4.619329 4.804904 41 H 4.035646 3.830583 2.733478 3.865118 3.816591 42 H 5.526371 6.123577 5.431235 6.168405 6.054536 43 H 4.998975 5.062660 4.689748 5.088637 5.344819 44 H 2.720007 1.089653 2.184922 2.812920 4.225003 45 H 3.297555 1.089277 2.176728 2.737807 4.183528 46 H 6.080242 4.222730 2.784162 2.169376 1.091283 47 H 6.848255 4.710692 3.511989 2.171191 1.091842 48 H 5.884082 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717338 1.398343 26 C 3.869690 6.254437 5.761813 10.288136 6.767202 27 C 4.877260 7.243171 6.561537 10.529917 7.377565 28 C 6.126794 8.530546 7.910204 11.865512 8.754877 29 C 6.576017 8.989350 8.553839 12.909687 9.549054 30 C 5.870177 8.219175 7.962878 12.722581 9.092996 31 C 4.531499 6.861740 6.611893 11.479016 7.764490 32 H 6.786241 7.985501 7.083684 8.881518 7.164895 33 H 5.739793 7.647118 7.230566 11.274434 8.085680 34 H 2.440167 4.189443 3.174843 7.094358 3.780339 35 H 2.120360 4.267170 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820196 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.673000 3.401445 39 H 6.184531 5.870666 4.631904 2.673274 3.401507 40 H 3.784651 4.022171 2.686876 4.590108 2.148096 41 H 4.899689 7.145389 6.290317 9.774557 6.919999 42 H 7.639167 10.054615 9.629360 13.927628 10.618844 43 H 6.510982 8.775595 8.659550 13.611219 9.864638 44 H 3.387399 5.160517 5.010283 9.858601 6.122770 45 H 2.569724 3.956275 3.547284 8.105664 4.479173 46 H 2.769324 4.791366 4.198133 8.597398 5.102152 47 H 2.685117 4.464725 4.392230 9.448129 5.588228 48 H 3.436938 5.698737 5.407189 10.257766 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070639 9.025598 7.925004 6.718403 27 C 8.702106 9.608975 9.365624 8.151581 7.069295 28 C 10.082207 10.990378 10.724509 9.489505 8.430286 29 C 10.838905 11.846029 11.706390 10.526760 9.387010 30 C 10.316526 11.422564 11.444982 10.360294 9.132850 31 C 8.963031 10.091852 10.173764 9.140345 7.882250 32 H 7.933157 8.371733 8.094806 7.336789 6.841003 33 H 9.088256 10.046484 10.107282 9.217223 8.168690 34 H 5.104761 5.995508 5.839045 4.726590 3.538841 35 H 6.797028 8.065430 8.393813 7.543031 6.170841 36 H 2.929251 4.246311 5.260326 5.271296 4.275238 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263451 9.056073 8.681114 7.414160 6.432774 42 H 11.915613 12.911995 12.743966 11.543903 10.425610 43 H 11.040874 12.198994 12.304976 11.266957 10.007022 44 H 7.076617 8.228818 8.539780 7.771853 6.543387 45 H 5.409860 6.502988 6.797829 6.086179 4.904921 46 H 6.455268 7.445001 7.325342 6.172331 4.940650 47 H 6.782673 7.941597 8.097409 7.135856 5.821773 48 H 7.837337 8.942430 8.944952 7.838038 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625819 5.612849 6.429503 7.189263 7.200343 33 H 3.166065 3.689849 4.094510 4.083612 3.606115 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094281 36 H 7.308992 8.318831 9.600984 10.029785 9.215795 37 H 8.331420 9.142337 10.508215 11.151002 10.504463 38 H 10.045920 10.630011 12.013167 12.838789 12.368839 39 H 8.148945 8.191558 9.476933 10.606751 10.581671 40 H 5.904845 6.139087 7.478012 8.484416 8.322696 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920628 4.975774 4.040430 45 H 3.461014 4.488533 5.708026 6.129240 5.423525 46 H 3.319637 3.649047 4.727765 5.433469 5.217274 47 H 4.007837 4.724256 5.633812 5.956963 5.404927 48 H 2.671946 3.194770 3.927325 4.236444 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466172 0.000000 33 H 3.108868 4.161423 0.000000 34 H 4.434559 5.024663 4.982108 0.000000 35 H 2.827979 7.126648 4.779798 3.483583 0.000000 36 H 7.861024 8.796498 8.574206 5.230107 5.211526 37 H 9.129047 8.394257 9.261529 5.632530 6.806432 38 H 11.022695 9.124435 10.880913 7.017705 8.931499 39 H 9.437544 7.383292 9.494058 5.012702 8.081807 40 H 7.130675 6.480379 7.591285 2.756618 5.632990 41 H 3.363420 5.278897 4.253283 3.182829 4.521330 42 H 3.383811 7.967529 4.847956 6.933366 6.052488 43 H 2.132504 7.986086 4.103011 6.554082 4.562786 44 H 2.800211 5.158835 2.677555 3.644836 2.561067 45 H 4.099033 4.602620 3.783845 2.559400 3.028852 46 H 4.242163 7.415415 6.259534 2.653512 3.060121 47 H 4.428738 8.596354 6.840301 3.881578 2.514094 48 H 3.069375 7.887891 5.750529 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317029 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744380 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814953 10.099472 7.351511 5.456604 42 H 11.091050 12.233256 13.909945 11.582881 9.502756 43 H 9.723363 11.145003 13.113401 11.541159 9.239238 44 H 6.056171 7.087167 9.032620 8.286757 6.107810 45 H 4.864737 5.513108 7.318791 6.656051 4.598819 46 H 5.798910 6.885435 8.468957 6.399610 4.061904 47 H 5.351682 6.963054 8.869696 7.555554 5.164542 48 H 6.691898 8.110854 9.929640 8.105686 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974889 4.514114 0.000000 45 H 4.571361 7.187005 6.069621 1.770110 0.000000 46 H 3.490855 6.387168 6.050623 4.763283 4.411683 47 H 4.893547 6.870052 5.983102 4.908912 4.829182 48 H 3.557995 5.131489 4.544767 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491510551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000008 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000219 0.000000714 0.000000257 2 9 0.000000378 0.000001124 0.000000660 3 9 -0.000000373 0.000000398 -0.000000079 4 8 -0.000000133 -0.000000043 -0.000000088 5 7 0.000000723 -0.000000218 0.000000264 6 7 0.000000741 -0.000000560 0.000000394 7 7 0.000001020 -0.000000622 0.000000419 8 7 -0.000000148 0.000000112 -0.000000359 9 7 -0.000000415 -0.000002160 -0.000001097 10 6 0.000000922 -0.000000739 0.000000187 11 6 0.000001015 0.000000048 0.000000588 12 6 0.000000447 0.000000098 0.000000357 13 6 0.000000004 0.000000322 0.000000169 14 6 -0.000000210 0.000000629 0.000000282 15 6 -0.000000620 0.000000851 -0.000000036 16 6 -0.000000385 0.000000518 -0.000000118 17 6 -0.000000182 0.000000323 0.000000046 18 6 -0.000000338 -0.000000145 0.000000172 19 6 -0.000000606 -0.000001682 -0.000001129 20 6 -0.000000175 -0.000000509 -0.000000297 21 6 -0.000000084 -0.000000687 -0.000000235 22 6 -0.000000023 -0.000001111 -0.000000586 23 6 -0.000000317 -0.000001366 -0.000000716 24 6 -0.000000510 -0.000001234 -0.000000652 25 6 -0.000000314 -0.000000828 -0.000000572 26 6 -0.000000032 0.000000566 0.000000234 27 6 -0.000000145 0.000000380 0.000000042 28 6 -0.000000180 0.000000581 0.000000093 29 6 -0.000000074 0.000000963 0.000000356 30 6 0.000000143 0.000001128 0.000000579 31 6 0.000000146 0.000000963 0.000000452 32 1 0.000001007 -0.000001155 0.000000179 33 1 0.000000943 0.000000179 0.000000669 34 1 -0.000000146 -0.000000141 -0.000000192 35 1 0.000000010 0.000000937 0.000000379 36 1 -0.000000003 0.000000281 0.000000074 37 1 0.000000094 -0.000000451 -0.000000167 38 1 -0.000000031 -0.000001185 -0.000000539 39 1 -0.000000705 -0.000001400 -0.000000960 40 1 -0.000000568 -0.000000659 -0.000000629 41 1 -0.000000289 0.000000081 -0.000000153 42 1 -0.000000066 0.000001106 0.000000398 43 1 0.000000280 0.000001424 0.000000745 44 1 0.000000656 0.000000478 0.000000590 45 1 0.000000537 0.000000053 0.000000355 46 1 -0.000000787 0.000000553 -0.000000272 47 1 -0.000000767 0.000001064 -0.000000066 48 1 -0.000000658 0.000001023 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002160 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000079 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 102 154 DE= 3.00D-11 DEPred=-1.14D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00279 0.00336 0.00445 0.00544 0.00807 Eigenvalues --- 0.00872 0.01060 0.01337 0.01622 0.01671 Eigenvalues --- 0.01854 0.01987 0.02126 0.02129 0.02161 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02243 0.02248 0.02265 0.02276 0.02289 Eigenvalues --- 0.02300 0.02323 0.02353 0.02371 0.02481 Eigenvalues --- 0.02532 0.02966 0.03106 0.03441 0.04394 Eigenvalues --- 0.04904 0.05103 0.05258 0.05503 0.05564 Eigenvalues --- 0.05623 0.05989 0.06764 0.07243 0.07380 Eigenvalues --- 0.07577 0.08529 0.08600 0.09631 0.12840 Eigenvalues --- 0.15306 0.15716 0.15854 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16020 Eigenvalues --- 0.16036 0.16095 0.16309 0.17541 0.17854 Eigenvalues --- 0.19203 0.19742 0.21529 0.22022 0.22227 Eigenvalues --- 0.22920 0.23118 0.23465 0.23515 0.23718 Eigenvalues --- 0.24175 0.24609 0.24977 0.25005 0.25088 Eigenvalues --- 0.25336 0.25770 0.25941 0.26789 0.27936 Eigenvalues --- 0.28451 0.29577 0.29772 0.30643 0.31626 Eigenvalues --- 0.33193 0.33692 0.34470 0.34586 0.34713 Eigenvalues --- 0.34762 0.35060 0.35152 0.35348 0.35510 Eigenvalues --- 0.35544 0.35577 0.35607 0.35642 0.35733 Eigenvalues --- 0.35976 0.36051 0.36131 0.36635 0.37915 Eigenvalues --- 0.39936 0.40727 0.41178 0.42806 0.42950 Eigenvalues --- 0.43620 0.45464 0.46117 0.46347 0.47086 Eigenvalues --- 0.47196 0.47460 0.47679 0.48110 0.48356 Eigenvalues --- 0.48710 0.50125 0.51180 0.51434 0.52468 Eigenvalues --- 0.52884 0.53985 0.55837 0.56396 0.60243 Eigenvalues --- 0.66966 0.69278 1.30932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.24543056D-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= 2.79419359D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.536925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978119 7.926461 6.673802 2 9 0 -1.988857 10.819383 2.821660 3 9 0 2.368170 9.375496 -0.054379 4 8 0 1.084423 8.418282 4.470443 5 7 0 1.125762 11.197769 5.089108 6 7 0 2.143722 10.918711 5.934777 7 7 0 2.701405 12.623971 4.566420 8 7 0 -0.492434 7.381491 6.490003 9 7 0 3.769459 4.254625 11.989860 10 6 0 3.060336 11.797216 5.582709 11 6 0 1.479424 12.213735 4.284227 12 6 0 -0.101790 10.427965 5.116084 13 6 0 -0.055048 9.191347 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369213 7.118127 3.444042 16 6 0 -1.478478 7.879641 5.803460 17 6 0 -2.193893 7.228597 8.034233 18 6 0 -0.874593 7.012635 7.765504 19 6 0 2.985447 4.722384 11.278431 20 6 0 0.120968 6.429656 8.682224 21 6 0 -0.114449 6.371264 10.060161 22 6 0 0.818262 5.809948 10.914101 23 6 0 2.013887 5.301688 10.397119 24 6 0 2.264346 5.361605 9.023614 25 6 0 1.322375 5.922099 8.177872 26 6 0 0.070076 9.649267 2.730205 27 6 0 1.179249 9.294630 1.966540 28 6 0 1.283845 9.733954 0.658686 29 6 0 0.321202 10.524501 0.058039 30 6 0 -0.790603 10.885531 0.808420 31 6 0 -0.892530 10.445711 2.114771 32 1 0 4.019126 11.848661 6.079475 33 1 0 0.823841 12.619193 3.527244 34 1 0 0.912127 7.972868 5.323131 35 1 0 -2.207679 8.975036 4.140841 36 1 0 -2.744160 7.002794 8.934843 37 1 0 -1.027500 6.782071 10.475315 38 1 0 0.628955 5.770797 11.980357 39 1 0 3.191556 4.967330 8.624394 40 1 0 1.511068 5.963168 7.112407 41 1 0 1.954135 8.677059 2.399309 42 1 0 0.441643 10.846931 -0.968924 43 1 0 -1.578959 11.502551 0.394458 44 1 0 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6.332986 9.531383 4.986313 5.953839 18 C 2.540022 6.338336 8.789152 4.083015 5.355358 19 C 8.187359 11.551367 12.266420 7.976357 9.148593 20 C 3.984786 7.620188 9.489790 4.756257 6.054336 21 C 4.699645 8.700291 10.839406 6.072275 7.038795 22 C 6.072254 9.922800 11.637135 6.956650 7.940636 23 C 6.758154 10.190902 11.222978 6.760366 7.982951 24 C 6.291545 9.292003 9.926332 5.609534 7.130043 25 C 4.977343 7.977258 8.988303 4.475777 6.116519 26 C 5.273662 2.369966 3.620787 2.360646 3.012766 27 C 6.427590 3.618425 2.346101 2.654525 3.657216 28 C 7.590322 4.070281 1.346371 4.037357 4.668660 29 C 7.836048 3.613990 2.350091 4.948532 5.139286 30 C 6.924163 2.343784 3.605895 4.797233 4.700451 31 C 5.610799 1.356928 4.059894 3.683476 3.672298 32 H 8.043526 6.911486 6.816624 4.792595 3.126666 33 H 6.810100 3.412981 5.072923 4.313372 2.133313 34 H 4.118311 4.772391 5.745001 0.977321 3.240431 35 H 2.847626 2.278100 6.220823 3.355078 4.117230 36 H 2.453611 7.246230 10.609984 6.049176 6.882136 37 H 4.423352 8.706465 11.363577 6.572358 7.290140 38 H 6.768854 10.780672 12.682807 7.975929 8.785678 39 H 7.115206 9.734214 9.768879 5.796929 7.455476 40 H 4.919319 7.364972 7.983823 3.631747 5.625233 41 H 6.569765 4.507229 2.584536 2.261185 3.778253 42 H 8.867648 4.502956 2.590950 5.991512 6.106625 43 H 7.360450 2.554612 4.506179 5.763676 5.426615 44 H 4.183652 2.295776 6.144688 3.359310 2.073718 45 H 3.538472 3.824739 6.766938 2.721897 2.044206 46 H 4.193580 4.642371 5.468560 2.623272 5.181300 47 H 3.433517 4.388080 6.569964 3.939847 5.961138 48 H 4.592887 3.471900 4.882127 3.367056 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446293 6.433069 0.000000 9 N 9.149704 11.238067 7.628201 0.000000 10 C 1.317537 1.358380 5.739685 9.921952 0.000000 11 C 2.200613 1.319532 5.666062 11.312316 2.087780 12 C 2.439962 3.603120 3.364709 10.017260 3.477301 13 C 3.301194 4.419313 2.967043 9.999658 4.296973 14 C 4.615596 5.900734 2.476405 10.045312 5.734075 15 C 5.743597 6.938587 3.180563 10.374805 6.788864 16 C 4.730066 6.442854 1.300684 8.885557 5.999747 17 C 6.069560 8.068441 2.302822 7.749391 7.381678 18 C 5.264904 7.383021 1.381667 6.857042 6.568141 19 C 8.225425 10.371444 6.488108 1.157412 9.082957 20 C 5.638405 7.871978 2.467404 5.383558 6.859852 21 C 6.541972 8.786727 3.729539 4.825831 7.718017 22 C 7.256030 9.501062 4.874455 3.505118 8.324543 23 C 7.174977 9.385390 5.086529 2.591370 8.152637 24 C 6.359001 8.532266 4.254287 3.505621 7.341017 25 C 5.538250 7.736885 2.876153 4.827001 6.653749 26 C 4.022534 4.375437 4.426658 11.337054 4.657480 27 C 4.394855 4.490084 5.188096 11.514242 4.783105 28 C 5.475416 5.062812 6.534027 12.829530 5.626630 29 C 6.165470 5.513496 7.204906 13.912949 6.296398 30 C 5.906852 5.416536 6.681885 13.776345 6.201187 31 C 4.902550 4.865364 5.356507 12.553129 5.429392 32 H 2.098305 2.151006 6.362257 9.626234 1.081065 33 H 3.229542 2.145963 6.159874 12.257999 3.146822 34 H 3.250989 5.040525 1.919403 8.150764 4.394066 35 H 5.092227 6.131473 3.316627 10.936889 6.147818 36 H 6.944508 8.962976 3.345285 7.701480 8.241084 37 H 6.912664 9.107555 4.065502 5.629622 8.111700 38 H 8.083599 10.306672 5.830595 3.487353 9.119169 39 H 6.614449 8.679375 4.894443 3.488307 7.477728 40 H 5.132687 7.229471 2.532399 5.639946 6.227064 41 H 4.190522 4.564307 4.939430 10.715969 4.592721 42 H 7.110789 6.237343 8.277522 14.915192 7.119304 43 H 6.700325 6.081478 7.437697 14.683029 6.966192 44 H 3.266165 3.955062 4.073611 10.944326 4.121105 45 H 2.527585 4.182784 2.756335 9.188867 3.751502 46 H 5.641510 6.970088 3.005498 9.657286 6.672240 47 H 6.642028 7.926304 3.474365 10.554368 7.748528 48 H 6.090404 6.952467 4.187064 11.338840 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799094 2.544394 1.563219 0.000000 15 C 5.897955 3.918816 2.562575 1.535152 0.000000 16 C 5.462750 2.976863 2.526379 1.506942 2.481672 17 C 7.239297 4.809205 4.825219 3.916772 4.664993 18 C 6.686713 4.391029 4.274905 3.672835 4.350955 19 C 10.358926 8.947582 8.922165 8.919688 9.277947 20 C 7.392114 5.362224 5.284752 4.937130 5.489369 21 C 8.368770 6.395380 6.521776 6.142924 6.775342 22 C 9.241259 7.469242 7.585885 7.340142 7.892918 23 C 9.242808 7.657946 7.619937 7.538549 7.942927 24 C 8.368369 6.821686 6.596047 6.599900 6.886200 25 C 7.400663 5.630774 5.344983 5.240326 5.575327 26 C 3.313268 2.515617 1.525463 2.537335 2.997964 27 C 3.739379 3.584011 2.536381 3.621035 3.662627 28 C 4.396830 4.719114 3.806072 4.763639 4.651825 29 C 4.696344 5.076619 4.348426 5.118541 5.091749 30 C 4.358713 4.386319 3.844262 4.417079 4.634073 31 C 3.668598 3.103782 2.557277 3.122684 3.614831 32 H 3.131498 4.464129 5.221926 6.638115 7.639219 33 H 1.080373 2.860539 3.598413 4.874906 5.922680 34 H 4.402966 2.664282 1.930554 2.481553 3.076698 35 H 4.909630 2.738042 2.163825 1.091717 2.153292 36 H 8.162157 5.770342 5.884754 4.952557 5.661509 37 H 8.609136 6.547583 6.810448 6.305231 7.047588 38 H 10.072992 8.327151 8.544867 8.268943 8.869985 39 H 8.618517 7.278249 6.938015 7.076284 7.229286 40 H 6.860700 5.149858 4.633930 4.619332 4.804878 41 H 4.035634 3.830583 2.733478 3.865119 3.816593 42 H 5.526368 6.123576 5.431235 6.168406 6.054540 43 H 4.998979 5.062659 4.689747 5.088637 5.344823 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080237 4.222730 2.784162 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717550 3.027126 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933602 3.763201 2.452099 2.418956 25 C 4.161079 3.753893 2.487164 3.717337 1.398344 26 C 3.869689 6.254432 5.761811 10.288136 6.767201 27 C 4.877260 7.243168 6.561535 10.529914 7.377563 28 C 6.126795 8.530544 7.910202 11.865508 8.754875 29 C 6.576017 8.989347 8.553838 12.909685 9.549053 30 C 5.870177 8.219171 7.962876 12.722581 9.092995 31 C 4.531498 6.861734 6.611891 11.479017 7.764490 32 H 6.786233 7.985467 7.083666 8.881524 7.164883 33 H 5.739790 7.647104 7.230562 11.274442 8.085680 34 H 2.440165 4.189437 3.174839 7.094357 3.780336 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820194 2.742032 2.723897 4.581599 2.158321 38 H 6.858757 5.066117 4.644115 2.672999 3.401445 39 H 6.184532 5.870663 4.631904 2.673274 3.401507 40 H 3.784653 4.022166 2.686875 4.590109 2.148096 41 H 4.899689 7.145387 6.290314 9.774552 6.919995 42 H 7.639167 10.054613 9.629358 13.927625 10.618842 43 H 6.510981 8.775590 8.659549 13.611221 9.864637 44 H 3.387399 5.160503 5.010283 9.858616 6.122777 45 H 2.569720 3.956254 3.547281 8.105680 4.479179 46 H 2.769324 4.791374 4.198129 8.597378 5.102141 47 H 2.685119 4.464740 4.392231 9.448113 5.588222 48 H 3.436939 5.698745 5.407187 10.257750 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031663 9.070629 9.025598 7.925015 6.718415 27 C 8.702092 9.608962 9.365621 8.151589 7.069305 28 C 10.082194 10.990365 10.724506 9.489513 8.430295 29 C 10.838893 11.846018 11.706388 10.526768 9.387019 30 C 10.316516 11.422555 11.444982 10.360303 9.132861 31 C 8.963020 10.091843 10.173766 9.140356 7.882262 32 H 7.933107 8.371690 8.094806 7.336833 6.841043 33 H 9.088234 10.046467 10.107288 9.217252 8.168717 34 H 5.104748 5.995497 5.839044 4.726602 3.538856 35 H 6.797027 8.065429 8.393814 7.543034 6.170844 36 H 2.929258 4.246315 5.260325 5.271292 4.275233 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263436 9.056059 8.681109 7.414168 6.432784 42 H 11.915601 12.911984 12.743964 11.543911 10.425619 43 H 11.040865 12.198987 12.304977 11.266967 10.007033 44 H 7.076605 8.228812 8.539793 7.771883 6.543417 45 H 5.409843 6.502980 6.797844 6.086215 4.904957 46 H 6.455264 7.444992 7.325325 6.172305 4.940626 47 H 6.782679 7.941597 8.097395 7.135830 5.821748 48 H 7.837334 8.942423 8.944939 7.838019 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612861 6.429518 7.189279 7.200356 33 H 3.166054 3.689829 4.094489 4.083597 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762726 4.037451 4.989199 5.046321 4.094280 36 H 7.308987 8.318828 9.600982 10.029782 9.215790 37 H 8.331399 9.142315 10.508193 11.150982 10.504444 38 H 10.045904 10.629992 12.013148 12.838772 12.368824 39 H 8.148965 8.191576 9.476949 10.606767 10.581689 40 H 5.904869 6.139111 7.478033 8.484436 8.322716 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488533 5.708026 6.129240 5.423523 46 H 3.319640 3.649051 4.727770 5.433474 5.217279 47 H 4.007837 4.724258 5.633815 5.956966 5.404930 48 H 2.671947 3.194771 3.927327 4.236447 3.850221 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434558 5.024666 4.982102 0.000000 35 H 2.827979 7.126649 4.779802 3.483582 0.000000 36 H 7.861017 8.796454 8.574188 5.230101 5.211526 37 H 9.129028 8.394175 9.261487 5.632508 6.806428 38 H 11.022681 9.124368 10.880883 7.017689 8.931497 39 H 9.437563 7.383374 9.494105 5.012723 8.081812 40 H 7.130697 6.480458 7.591334 2.756653 5.632995 41 H 3.363420 5.278908 4.253260 3.182829 4.521330 42 H 3.383811 7.967546 4.847940 6.933365 6.052488 43 H 2.132504 7.986098 4.103010 6.554082 4.562785 44 H 2.800208 5.158834 2.677561 3.644841 2.561070 45 H 4.099032 4.602617 3.783848 2.559407 3.028851 46 H 4.242167 7.415416 6.259526 2.653503 3.060122 47 H 4.428739 8.596354 6.840298 3.881571 2.514093 48 H 3.069378 7.887895 5.750523 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317044 0.000000 38 H 4.708596 2.455946 0.000000 39 H 6.282692 4.951729 4.298252 0.000000 40 H 4.744372 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814930 10.099452 7.351529 5.456629 42 H 11.091048 12.233236 13.909928 11.582896 9.502775 43 H 9.723358 11.144985 13.113387 11.541177 9.239257 44 H 6.056154 7.087136 9.032604 8.286801 6.107857 45 H 4.864712 5.513069 7.318771 6.656102 4.598876 46 H 5.798921 6.885437 8.468952 6.399577 4.061870 47 H 5.351702 6.963072 8.869702 7.555518 5.164502 48 H 6.691909 8.110856 9.929636 8.105662 5.719888 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571362 7.187004 6.069619 1.770110 0.000000 46 H 3.490858 6.387174 6.050628 4.763284 4.411682 47 H 4.893548 6.870056 5.983104 4.908914 4.829181 48 H 3.557994 5.131493 4.544772 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493882242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2433 611. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000257 0.000000740 0.000000313 2 9 0.000000294 0.000001156 0.000000674 3 9 -0.000000389 0.000000395 -0.000000077 4 8 -0.000000152 0.000000008 -0.000000187 5 7 0.000000676 -0.000000197 0.000000554 6 7 0.000000719 -0.000000659 0.000000082 7 7 0.000001150 -0.000000471 0.000000517 8 7 -0.000000250 0.000000049 -0.000000048 9 7 -0.000000471 -0.000002134 -0.000001130 10 6 0.000000924 -0.000000723 0.000000254 11 6 0.000000820 -0.000000269 0.000000452 12 6 0.000000641 0.000000349 0.000000381 13 6 -0.000000010 0.000000218 0.000000164 14 6 -0.000000105 0.000000766 0.000000033 15 6 -0.000000672 0.000000788 -0.000000088 16 6 0.000000164 0.000000356 0.000000319 17 6 0.000000022 0.000000209 0.000000062 18 6 -0.000000100 0.000000003 -0.000000245 19 6 -0.000000432 -0.000001756 -0.000001003 20 6 -0.000000269 -0.000000507 -0.000000439 21 6 -0.000000077 -0.000000679 -0.000000347 22 6 -0.000000218 -0.000001105 -0.000000546 23 6 -0.000000278 -0.000001395 -0.000000724 24 6 -0.000000498 -0.000001137 -0.000000779 25 6 -0.000000536 -0.000000708 -0.000000563 26 6 0.000000133 0.000000559 0.000000212 27 6 -0.000000226 0.000000375 0.000000083 28 6 -0.000000260 0.000000596 0.000000084 29 6 0.000000022 0.000000937 0.000000374 30 6 0.000000111 0.000001146 0.000000523 31 6 0.000000212 0.000000918 0.000000444 32 1 0.000001006 -0.000001176 0.000000171 33 1 0.000000944 0.000000233 0.000000661 34 1 -0.000000190 -0.000000161 -0.000000085 35 1 -0.000000024 0.000000957 0.000000380 36 1 -0.000000085 0.000000244 0.000000088 37 1 0.000000044 -0.000000526 -0.000000145 38 1 -0.000000068 -0.000001264 -0.000000519 39 1 -0.000000629 -0.000001335 -0.000000957 40 1 -0.000000509 -0.000000596 -0.000000578 41 1 -0.000000316 0.000000079 -0.000000151 42 1 -0.000000068 0.000001101 0.000000393 43 1 0.000000263 0.000001448 0.000000738 44 1 0.000000646 0.000000463 0.000000596 45 1 0.000000508 0.000000029 0.000000348 46 1 -0.000000769 0.000000582 -0.000000242 47 1 -0.000000781 0.000001064 -0.000000050 48 1 -0.000000659 0.000001029 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000060 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 155 DE= -5.87D-11 DEPred=-2.54D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00279 0.00336 0.00445 0.00544 0.00807 Eigenvalues --- 0.00872 0.01060 0.01337 0.01622 0.01671 Eigenvalues --- 0.01854 0.01987 0.02126 0.02129 0.02161 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02243 0.02248 0.02265 0.02276 0.02289 Eigenvalues --- 0.02300 0.02323 0.02353 0.02371 0.02481 Eigenvalues --- 0.02532 0.02966 0.03106 0.03441 0.04394 Eigenvalues --- 0.04904 0.05103 0.05258 0.05503 0.05564 Eigenvalues --- 0.05623 0.05989 0.06764 0.07243 0.07380 Eigenvalues --- 0.07577 0.08529 0.08600 0.09631 0.12840 Eigenvalues --- 0.15306 0.15716 0.15854 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16011 0.16020 Eigenvalues --- 0.16036 0.16095 0.16309 0.17541 0.17854 Eigenvalues --- 0.19203 0.19742 0.21529 0.22022 0.22227 Eigenvalues --- 0.22920 0.23118 0.23465 0.23515 0.23718 Eigenvalues --- 0.24175 0.24609 0.24977 0.25005 0.25088 Eigenvalues --- 0.25336 0.25770 0.25941 0.26789 0.27936 Eigenvalues --- 0.28451 0.29577 0.29772 0.30643 0.31626 Eigenvalues --- 0.33193 0.33692 0.34470 0.34586 0.34713 Eigenvalues --- 0.34762 0.35060 0.35152 0.35348 0.35510 Eigenvalues --- 0.35544 0.35577 0.35607 0.35642 0.35733 Eigenvalues --- 0.35976 0.36051 0.36131 0.36635 0.37915 Eigenvalues --- 0.39936 0.40727 0.41178 0.42806 0.42950 Eigenvalues --- 0.43620 0.45464 0.46117 0.46347 0.47086 Eigenvalues --- 0.47196 0.47460 0.47679 0.48110 0.48356 Eigenvalues --- 0.48710 0.50125 0.51180 0.51434 0.52468 Eigenvalues --- 0.52884 0.53985 0.55837 0.56396 0.60243 Eigenvalues --- 0.66966 0.69278 1.30932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.30504321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79419363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 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0.01497 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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=-1.455958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978124 7.926446 6.673798 2 9 0 -1.988853 10.819391 2.821664 3 9 0 2.368162 9.375485 -0.054384 4 8 0 1.084421 8.418277 4.470440 5 7 0 1.125772 11.197765 5.089105 6 7 0 2.143738 10.918700 5.934764 7 7 0 2.701415 12.623966 4.566413 8 7 0 -0.492433 7.381497 6.490007 9 7 0 3.769461 4.254640 11.989867 10 6 0 3.060351 11.797205 5.582694 11 6 0 1.479431 12.213734 4.284225 12 6 0 -0.101781 10.427965 5.116085 13 6 0 -0.055048 9.191346 4.179926 14 6 0 -1.351266 8.339409 4.374020 15 6 0 -1.369224 7.118134 3.444043 16 6 0 -1.478479 7.879643 5.803463 17 6 0 -2.193899 7.228581 8.034229 18 6 0 -0.874595 7.012631 7.765504 19 6 0 2.985449 4.722396 11.278437 20 6 0 0.120966 6.429656 8.682225 21 6 0 -0.114466 6.371236 10.060159 22 6 0 0.818246 5.809924 10.914100 23 6 0 2.013887 5.301697 10.397124 24 6 0 2.264361 5.361642 9.023623 25 6 0 1.322389 5.922132 8.177879 26 6 0 0.070076 9.649267 2.730205 27 6 0 1.179245 9.294625 1.966538 28 6 0 1.283840 9.733948 0.658683 29 6 0 0.321199 10.524500 0.058039 30 6 0 -0.790603 10.885534 0.808422 31 6 0 -0.892529 10.445715 2.114774 32 1 0 4.019145 11.848645 6.079454 33 1 0 0.823844 12.619198 3.527250 34 1 0 0.912127 7.972868 5.323131 35 1 0 -2.207680 8.975045 4.140849 36 1 0 -2.744169 7.002768 8.934835 37 1 0 -1.027529 6.782018 10.475309 38 1 0 0.628927 5.770750 11.980353 39 1 0 3.191584 4.967392 8.624406 40 1 0 1.511094 5.963221 7.112417 41 1 0 1.954130 8.677051 2.399305 42 1 0 0.441639 10.846928 -0.968925 43 1 0 -1.578958 11.502557 0.394462 44 1 0 -0.929821 11.080972 4.841719 45 1 0 -0.239756 10.104716 6.147102 46 1 0 -0.487242 6.499172 3.616935 47 1 0 -2.260336 6.514487 3.627479 48 1 0 -1.377468 7.428134 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918000 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647683 4.234244 4.799820 0.000000 5 N 5.482221 3.871091 5.596402 2.847808 0.000000 6 N 5.977727 5.174897 6.188843 3.085209 1.352505 7 N 7.665829 5.319704 5.658220 4.506851 2.188586 8 N 2.551354 5.245486 7.415392 2.764061 4.375501 9 N 9.341983 12.661361 13.162473 9.004838 10.139851 10 C 7.255099 5.837282 6.174180 4.069222 2.084599 11 C 6.630286 4.014009 5.260136 3.820498 1.343540 12 C 4.117938 2.996434 5.825984 2.421318 1.449209 13 C 4.045213 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849320 15 C 3.697736 3.804024 5.594880 2.960445 5.057136 16 C 1.734535 4.218260 7.165791 2.938628 4.278126 17 C 1.718370 6.332992 9.531383 4.986316 5.953855 18 C 2.540022 6.338339 8.789153 4.083017 5.355364 19 C 8.187359 11.551365 12.266423 7.976357 9.148586 20 C 3.984786 7.620189 9.489791 4.756258 6.054338 21 C 4.699644 8.700299 10.839415 6.072286 7.038817 22 C 6.072253 9.922806 11.637144 6.956660 7.940653 23 C 6.758154 10.190901 11.222980 6.760367 7.982946 24 C 6.291546 9.291994 9.926325 5.609524 7.130017 25 C 4.977344 7.977249 8.988295 4.475765 6.116493 26 C 5.273667 2.369966 3.620786 2.360646 3.012765 27 C 6.427592 3.618425 2.346101 2.654524 3.657215 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139285 30 C 6.924167 2.343784 3.605895 4.797233 4.700450 31 C 5.610805 1.356928 4.059894 3.683476 3.672297 32 H 8.043548 6.911483 6.816614 4.792594 3.126666 33 H 6.810113 3.412978 5.072938 4.313380 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240428 35 H 2.847627 2.278101 6.220824 3.355078 4.117229 36 H 2.453610 7.246238 10.609984 6.049181 6.882156 37 H 4.423350 8.706481 11.363592 6.572377 7.290180 38 H 6.768853 10.780683 12.682821 7.975943 8.785706 39 H 7.115207 9.734199 9.768864 5.796911 7.455432 40 H 4.919321 7.364956 7.983805 3.631720 5.625185 41 H 6.569766 4.507229 2.584536 2.261184 3.778253 42 H 8.867650 4.502956 2.590950 5.991511 6.106624 43 H 7.360455 2.554612 4.506179 5.763676 5.426614 44 H 4.183669 2.295778 6.144689 3.359310 2.073718 45 H 3.538492 3.824740 6.766938 2.721896 2.044207 46 H 4.193569 4.642368 5.468555 2.623272 5.181300 47 H 3.433498 4.388079 6.569963 3.939847 5.961138 48 H 4.592876 3.471897 4.882127 3.367058 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433068 0.000000 9 N 9.149696 11.238061 7.628201 0.000000 10 C 1.317537 1.358380 5.739683 9.921945 0.000000 11 C 2.200613 1.319532 5.666060 11.312309 2.087780 12 C 2.439962 3.603119 3.364704 10.017252 3.477301 13 C 3.301192 4.419314 2.967041 9.999656 4.296972 14 C 4.615595 5.900734 2.476407 10.045313 5.734074 15 C 5.743596 6.938588 3.180569 10.374815 6.788863 16 C 4.730070 6.442857 1.300684 8.885557 5.999751 17 C 6.069582 8.068459 2.302822 7.749391 7.381700 18 C 5.264913 7.383029 1.381667 6.857042 6.568151 19 C 8.225418 10.371439 6.488108 1.157412 9.082952 20 C 5.638409 7.871982 2.467404 5.383559 6.859858 21 C 6.542002 8.786755 3.729540 4.825831 7.718049 22 C 7.256053 9.501085 4.874457 3.505118 8.324569 23 C 7.174973 9.385388 5.086529 2.591370 8.152634 24 C 6.358969 8.532238 4.254285 3.505622 7.340985 25 C 5.538219 7.736859 2.876150 4.827002 6.653719 26 C 4.022529 4.375436 4.426658 11.337054 4.657475 27 C 4.394848 4.490085 5.188095 11.514243 4.783100 28 C 5.475408 5.062813 6.534027 12.829531 5.626624 29 C 6.165464 5.513495 7.204906 13.912950 6.296391 30 C 5.906847 5.416533 6.681885 13.776344 6.201182 31 C 4.902546 4.865362 5.356507 12.553128 5.429388 32 H 2.098305 2.151006 6.362256 9.626227 1.081065 33 H 3.229542 2.145963 6.159872 12.257992 3.146822 34 H 3.250982 5.040525 1.919403 8.150763 4.394063 35 H 5.092225 6.131471 3.316626 10.936888 6.147816 36 H 6.944535 8.962999 3.345285 7.701480 8.241111 37 H 6.912714 9.107604 4.065506 5.629621 8.111754 38 H 8.083636 10.306710 5.830597 3.487353 9.119211 39 H 6.614395 8.679326 4.894440 3.488307 7.477672 40 H 5.132628 7.229421 2.532395 5.639946 6.227007 41 H 4.190514 4.564310 4.939430 10.715970 4.592717 42 H 7.110782 6.237341 8.277522 14.915192 7.119297 43 H 6.700321 6.081474 7.437697 14.683028 6.966187 44 H 3.266167 3.955060 4.073606 10.944317 4.121105 45 H 2.527588 4.182785 2.756329 9.188858 3.751504 46 H 5.641508 6.970089 3.005506 9.657299 6.672239 47 H 6.642027 7.926304 3.474370 10.554378 7.748527 48 H 6.090402 6.952468 4.187070 11.338851 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897956 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976866 2.526380 1.506942 2.481671 17 C 7.239312 4.809218 4.825224 3.916772 4.664986 18 C 6.686719 4.391033 4.274907 3.672835 4.350955 19 C 10.358921 8.947575 8.922164 8.919689 9.277956 20 C 7.392116 5.362224 5.284753 4.937130 5.489373 21 C 8.368793 6.395395 6.521786 6.142927 6.775342 22 C 9.241276 7.469253 7.585893 7.340145 7.892920 23 C 9.242804 7.657940 7.619936 7.538550 7.942935 24 C 8.368344 6.821665 6.596037 6.599899 6.886212 25 C 7.400639 5.630753 5.344972 5.240325 5.575339 26 C 3.313270 2.515617 1.525463 2.537334 2.997963 27 C 3.739383 3.584011 2.536381 3.621035 3.662626 28 C 4.396834 4.719114 3.806072 4.763639 4.651824 29 C 4.696346 5.076619 4.348426 5.118540 5.091747 30 C 4.358713 4.386320 3.844262 4.417079 4.634070 31 C 3.668597 3.103783 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221924 6.638114 7.639217 33 H 1.080374 2.860538 3.598417 4.874906 5.922683 34 H 4.402966 2.664279 1.930553 2.481555 3.076704 35 H 4.909628 2.738041 2.163825 1.091717 2.153292 36 H 8.162177 5.770358 5.884761 4.952557 5.661500 37 H 8.609176 6.547612 6.810465 6.305236 7.047583 38 H 10.073022 8.327170 8.544879 8.268946 8.869985 39 H 8.618475 7.278216 6.937998 7.076282 7.229303 40 H 6.860655 5.149820 4.633907 4.619328 4.804896 41 H 4.035640 3.830583 2.733478 3.865119 3.816592 42 H 5.526370 6.123576 5.431235 6.168405 6.054537 43 H 4.998977 5.062660 4.689748 5.088637 5.344820 44 H 2.720009 1.089653 2.184922 2.812921 4.225004 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080238 4.222730 2.784161 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761813 10.288135 6.767202 27 C 4.877260 7.243170 6.561536 10.529915 7.377564 28 C 6.126794 8.530546 7.910203 11.865509 8.754876 29 C 6.576017 8.989350 8.553839 12.909685 9.549054 30 C 5.870178 8.219175 7.962878 12.722580 9.092996 31 C 4.531499 6.861739 6.611893 11.479016 7.764491 32 H 6.786238 7.985490 7.083678 8.881519 7.164890 33 H 5.739792 7.647116 7.230566 11.274436 8.085681 34 H 2.440166 4.189441 3.174841 7.094357 3.780337 35 H 2.120360 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820196 2.742027 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644114 2.672999 3.401445 39 H 6.184530 5.870665 4.631903 2.673274 3.401507 40 H 3.784651 4.022170 2.686875 4.590108 2.148096 41 H 4.899689 7.145388 6.290315 9.774553 6.919997 42 H 7.639167 10.054615 9.629359 13.927625 10.618843 43 H 6.510982 8.775595 8.659551 13.611220 9.864638 44 H 3.387400 5.160516 5.010285 9.858608 6.122775 45 H 2.569722 3.956270 3.547285 8.105671 4.479177 46 H 2.769324 4.791368 4.198131 8.597391 5.102148 47 H 2.685117 4.464727 4.392229 9.448122 5.588225 48 H 3.436938 5.698739 5.407188 10.257760 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031672 9.070637 9.025597 7.925006 6.718406 27 C 8.702102 9.608971 9.365622 8.151581 7.069296 28 C 10.082204 10.990374 10.724507 9.489505 8.430287 29 C 10.838902 11.846027 11.706389 10.526760 9.387011 30 C 10.316524 11.422563 11.444982 10.360295 9.132852 31 C 8.963029 10.091851 10.173765 9.140347 7.882253 32 H 7.933143 8.371721 8.094805 7.336798 6.841012 33 H 9.088253 10.046482 10.107284 9.217230 8.168696 34 H 5.104757 5.995505 5.839044 4.726593 3.538844 35 H 6.797028 8.065430 8.393813 7.543031 6.170841 36 H 2.929253 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263446 9.056068 8.681111 7.414160 6.432774 42 H 11.915610 12.911992 12.743964 11.543903 10.425611 43 H 11.040873 12.198994 12.304977 11.266959 10.007025 44 H 7.076618 8.228821 8.539787 7.771863 6.543397 45 H 5.409859 6.502990 6.797837 6.086191 4.904932 46 H 6.455266 7.444997 7.325336 6.172322 4.940642 47 H 6.782672 7.941595 8.097403 7.135846 5.821764 48 H 7.837335 8.942427 8.944947 7.838031 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612853 6.429509 7.189270 7.200349 33 H 3.166061 3.689840 4.094501 4.083606 3.606113 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762726 4.037452 4.989200 5.046323 4.094282 36 H 7.308991 8.318831 9.600984 10.029785 9.215795 37 H 8.331416 9.142332 10.508210 11.150998 10.504460 38 H 10.045916 10.630006 12.013162 12.838785 12.368837 39 H 8.148949 8.191560 9.476935 10.606753 10.581674 40 H 5.904849 6.139091 7.478015 8.484419 8.322699 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975773 4.040429 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319637 3.649047 4.727765 5.433469 5.217274 47 H 4.007837 4.724257 5.633814 5.956965 5.404928 48 H 2.671947 3.194771 3.927327 4.236445 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466176 0.000000 33 H 3.108867 4.161423 0.000000 34 H 4.434559 5.024662 4.982105 0.000000 35 H 2.827980 7.126648 4.779800 3.483582 0.000000 36 H 7.861023 8.796484 8.574204 5.230105 5.211526 37 H 9.129045 8.394235 9.261521 5.632524 6.806432 38 H 11.022693 9.124417 10.880909 7.017701 8.931499 39 H 9.437548 7.383311 9.494068 5.012706 8.081808 40 H 7.130679 6.480397 7.591295 2.756626 5.632990 41 H 3.363420 5.278900 4.253273 3.182829 4.521331 42 H 3.383811 7.967536 4.847950 6.933365 6.052489 43 H 2.132504 7.986092 4.103012 6.554082 4.562787 44 H 2.800210 5.158835 2.677557 3.644838 2.561068 45 H 4.099032 4.602619 3.783846 2.559402 3.028850 46 H 4.242163 7.415415 6.259529 2.653510 3.060121 47 H 4.428738 8.596354 6.840300 3.881576 2.514094 48 H 3.069375 7.887893 5.750527 3.754530 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317033 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744379 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814946 10.099466 7.351513 5.456608 42 H 11.091051 12.233252 13.909941 11.582882 9.502759 43 H 9.723363 11.145001 13.113399 11.541162 9.239241 44 H 6.056170 7.087163 9.032620 8.286770 6.107823 45 H 4.864732 5.513101 7.318789 6.656067 4.598835 46 H 5.798913 6.885434 8.468954 6.399599 4.061894 47 H 5.351686 6.963057 8.869695 7.555542 5.164530 48 H 6.691900 8.110854 9.929638 8.105678 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974887 4.514113 0.000000 45 H 4.571361 7.187004 6.069621 1.770110 0.000000 46 H 3.490856 6.387168 6.050623 4.763283 4.411683 47 H 4.893548 6.870054 5.983103 4.908913 4.829181 48 H 3.557997 5.131491 4.544768 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492152806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000082 0.000000750 0.000000246 2 9 0.000000384 0.000001114 0.000000662 3 9 -0.000000360 0.000000395 -0.000000089 4 8 -0.000000146 -0.000000060 -0.000000063 5 7 0.000000765 -0.000000198 0.000000273 6 7 0.000000703 -0.000000499 0.000000346 7 7 0.000001076 -0.000000556 0.000000384 8 7 -0.000000206 0.000000026 -0.000000116 9 7 -0.000000563 -0.000002075 -0.000001235 10 6 0.000000950 -0.000000838 0.000000284 11 6 0.000000903 -0.000000026 0.000000567 12 6 0.000000431 0.000000100 0.000000373 13 6 0.000000065 0.000000404 0.000000147 14 6 -0.000000207 0.000000638 0.000000216 15 6 -0.000000611 0.000000851 -0.000000046 16 6 -0.000000308 0.000000487 -0.000000066 17 6 -0.000000055 0.000000297 0.000000052 18 6 -0.000000212 -0.000000119 0.000000004 19 6 -0.000000100 -0.000001980 -0.000000663 20 6 -0.000000204 -0.000000501 -0.000000322 21 6 -0.000000093 -0.000000659 -0.000000385 22 6 -0.000000273 -0.000000997 -0.000000461 23 6 -0.000000500 -0.000001266 -0.000000849 24 6 -0.000000490 -0.000001210 -0.000000981 25 6 -0.000000456 -0.000000765 -0.000000571 26 6 -0.000000049 0.000000550 0.000000234 27 6 -0.000000166 0.000000392 0.000000044 28 6 -0.000000181 0.000000577 0.000000120 29 6 -0.000000069 0.000000963 0.000000335 30 6 0.000000142 0.000001135 0.000000567 31 6 0.000000159 0.000000932 0.000000498 32 1 0.000001015 -0.000001138 0.000000176 33 1 0.000000954 0.000000174 0.000000658 34 1 -0.000000156 -0.000000137 -0.000000210 35 1 -0.000000015 0.000000952 0.000000369 36 1 -0.000000013 0.000000286 0.000000075 37 1 0.000000118 -0.000000460 -0.000000150 38 1 -0.000000001 -0.000001199 -0.000000492 39 1 -0.000000647 -0.000001436 -0.000000943 40 1 -0.000000561 -0.000000675 -0.000000570 41 1 -0.000000290 0.000000085 -0.000000160 42 1 -0.000000069 0.000001106 0.000000398 43 1 0.000000273 0.000001426 0.000000740 44 1 0.000000667 0.000000465 0.000000596 45 1 0.000000536 0.000000058 0.000000338 46 1 -0.000000789 0.000000548 -0.000000272 47 1 -0.000000776 0.000001059 -0.000000065 48 1 -0.000000659 0.000001024 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000626 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 0.000000082 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 102 156 DE= 1.50D-11 DEPred=-1.46D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00278 0.00336 0.00458 0.00553 0.00843 Eigenvalues --- 0.00872 0.01081 0.01339 0.01642 0.01671 Eigenvalues --- 0.01855 0.01987 0.02126 0.02129 0.02167 Eigenvalues --- 0.02179 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02396 0.02481 Eigenvalues --- 0.02534 0.02967 0.03093 0.03440 0.04391 Eigenvalues --- 0.04901 0.05127 0.05254 0.05501 0.05565 Eigenvalues --- 0.05623 0.05994 0.06765 0.07246 0.07380 Eigenvalues --- 0.07620 0.08521 0.08586 0.09629 0.12848 Eigenvalues --- 0.15307 0.15673 0.15850 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16038 0.16093 0.16307 0.17537 0.17866 Eigenvalues --- 0.19204 0.19739 0.21536 0.22021 0.22200 Eigenvalues --- 0.22903 0.23112 0.23466 0.23519 0.23719 Eigenvalues --- 0.24174 0.24614 0.24978 0.25006 0.25086 Eigenvalues --- 0.25339 0.25774 0.25960 0.26732 0.27963 Eigenvalues --- 0.28443 0.29590 0.29776 0.30641 0.31598 Eigenvalues --- 0.33191 0.33672 0.34470 0.34584 0.34713 Eigenvalues --- 0.34761 0.35056 0.35137 0.35351 0.35510 Eigenvalues --- 0.35543 0.35575 0.35607 0.35631 0.35735 Eigenvalues --- 0.35977 0.36046 0.36129 0.36627 0.37915 Eigenvalues --- 0.39882 0.40728 0.41258 0.42804 0.42894 Eigenvalues --- 0.43612 0.45466 0.46120 0.46311 0.47084 Eigenvalues --- 0.47199 0.47460 0.47612 0.48104 0.48359 Eigenvalues --- 0.48713 0.50110 0.51148 0.51429 0.52421 Eigenvalues --- 0.52884 0.53977 0.55817 0.56195 0.60234 Eigenvalues --- 0.66860 0.69179 1.30970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.47017195D-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= 2.78315819D-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 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15740 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27170 -0.00000 0.00000 0.00001 0.00001 1.27171 D6 -0.83568 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93454 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11833 0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 -0.00000 0.00000 -0.00001 -0.00001 -1.55882 D15 2.58204 -0.00000 0.00000 -0.00001 -0.00001 2.58203 D16 0.54245 -0.00000 0.00000 -0.00001 -0.00001 0.54244 D17 1.55323 -0.00000 0.00000 -0.00001 -0.00001 1.55322 D18 -0.58911 -0.00000 0.00000 -0.00001 -0.00001 -0.58912 D19 -2.62870 0.00000 0.00000 -0.00001 -0.00001 -2.62871 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14055 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0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.840297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926467 6.673805 2 9 0 -1.988860 10.819378 2.821655 3 9 0 2.368174 9.375499 -0.054376 4 8 0 1.084423 8.418287 4.470445 5 7 0 1.125758 11.197772 5.089109 6 7 0 2.143713 10.918718 5.934785 7 7 0 2.701405 12.623971 4.566422 8 7 0 -0.492433 7.381491 6.490003 9 7 0 3.769458 4.254615 11.989855 10 6 0 3.060329 11.797221 5.582717 11 6 0 1.479425 12.213734 4.284224 12 6 0 -0.101794 10.427969 5.116082 13 6 0 -0.055049 9.191349 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369209 7.118126 3.444044 16 6 0 -1.478478 7.879642 5.803461 17 6 0 -2.193891 7.228603 8.034236 18 6 0 -0.874591 7.012637 7.765504 19 6 0 2.985447 4.722376 11.278427 20 6 0 0.120969 6.429656 8.682223 21 6 0 -0.114444 6.371271 10.060161 22 6 0 0.818267 5.809953 10.914101 23 6 0 2.013887 5.301684 10.397116 24 6 0 2.264342 5.361594 9.023610 25 6 0 1.322372 5.922091 8.177869 26 6 0 0.070076 9.649267 2.730204 27 6 0 1.179251 9.294632 1.966542 28 6 0 1.283847 9.733955 0.658687 29 6 0 0.321203 10.524499 0.058038 30 6 0 -0.790604 10.885527 0.808417 31 6 0 -0.892531 10.445708 2.114769 32 1 0 4.019117 11.848669 6.079488 33 1 0 0.823847 12.619188 3.527235 34 1 0 0.912127 7.972872 5.323132 35 1 0 -2.207680 8.975034 4.140840 36 1 0 -2.744157 7.002801 8.934847 37 1 0 -1.027491 6.782085 10.475317 38 1 0 0.628963 5.770806 11.980357 39 1 0 3.191548 4.967312 8.624388 40 1 0 1.511061 5.963154 7.112403 41 1 0 1.954138 8.677064 2.399312 42 1 0 0.441644 10.846928 -0.968926 43 1 0 -1.578961 11.502544 0.394454 44 1 0 -0.929834 11.080972 4.841711 45 1 0 -0.239773 10.104721 6.147099 46 1 0 -0.487224 6.499169 3.616942 47 1 0 -2.260319 6.514474 3.627477 48 1 0 -1.377451 7.428123 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917989 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482197 3.871095 5.596402 2.847804 0.000000 6 N 5.977697 5.174902 6.188858 3.085214 1.352506 7 N 7.665805 5.319713 5.658214 4.506841 2.188586 8 N 2.551354 5.245487 7.415392 2.764061 4.375505 9 N 9.341984 12.661367 13.162468 9.004838 10.139865 10 C 7.255070 5.837290 6.174191 4.069220 2.084599 11 C 6.630267 4.014017 5.260124 3.820487 1.343540 12 C 4.117917 2.996434 5.825983 2.421318 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438871 3.849320 15 C 3.697750 3.804025 5.594883 2.960445 5.057135 16 C 1.734534 4.218258 7.165792 2.938627 4.278122 17 C 1.718370 6.332985 9.531382 4.986311 5.953834 18 C 2.540022 6.338337 8.789151 4.083014 5.355356 19 C 8.187359 11.551370 12.266418 7.976357 9.148598 20 C 3.984786 7.620190 9.489789 4.756256 6.054337 21 C 4.699646 8.700291 10.839403 6.072272 7.038790 22 C 6.072254 9.922801 11.637131 6.956647 7.940634 23 C 6.758154 10.190905 11.222976 6.760366 7.982955 24 C 6.291545 9.292006 9.926331 5.609536 7.130052 25 C 4.977342 7.977262 8.988303 4.475780 6.116527 26 C 5.273661 2.369966 3.620786 2.360646 3.012767 27 C 6.427589 3.618425 2.346101 2.654525 3.657216 28 C 7.590322 4.070281 1.346371 4.037357 4.668661 29 C 7.836048 3.613990 2.350091 4.948532 5.139288 30 C 6.924162 2.343784 3.605895 4.797233 4.700453 31 C 5.610798 1.356928 4.059894 3.683476 3.672301 32 H 8.043517 6.911491 6.816633 4.792595 3.126666 33 H 6.810099 3.412987 5.072909 4.313364 2.133313 34 H 4.118309 4.772391 5.745001 0.977321 3.240430 35 H 2.847626 2.278100 6.220824 3.355078 4.117231 36 H 2.453611 7.246229 10.609984 6.049174 6.882131 37 H 4.423352 8.706463 11.363572 6.572353 7.290131 38 H 6.768855 10.780672 12.682802 7.975925 8.785673 39 H 7.115205 9.734219 9.768880 5.796934 7.455489 40 H 4.919318 7.364976 7.983825 3.631754 5.625246 41 H 6.569765 4.507229 2.584536 2.261185 3.778252 42 H 8.867648 4.502956 2.590950 5.991512 6.106627 43 H 7.360449 2.554612 4.506179 5.763676 5.426618 44 H 4.183650 2.295777 6.144686 3.359310 2.073718 45 H 3.538465 3.824738 6.766938 2.721897 2.044206 46 H 4.193583 4.642370 5.468560 2.623272 5.181299 47 H 3.433522 4.388079 6.569966 3.939847 5.961138 48 H 4.592889 3.471899 4.882129 3.367057 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446292 6.433068 0.000000 9 N 9.149710 11.238069 7.628200 0.000000 10 C 1.317537 1.358380 5.739683 9.921955 0.000000 11 C 2.200613 1.319532 5.666062 11.312319 2.087780 12 C 2.439961 3.603120 3.364712 10.017267 3.477301 13 C 3.301196 4.419312 2.967044 9.999660 4.296973 14 C 4.615596 5.900734 2.476405 10.045311 5.734074 15 C 5.743599 6.938585 3.180560 10.374801 6.788864 16 C 4.730063 6.442852 1.300684 8.885557 5.999743 17 C 6.069552 8.068435 2.302822 7.749391 7.381670 18 C 5.264900 7.383017 1.381667 6.857042 6.568136 19 C 8.225429 10.371446 6.488108 1.157412 9.082959 20 C 5.638403 7.871975 2.467404 5.383559 6.859849 21 C 6.541963 8.786719 3.729538 4.825831 7.718007 22 C 7.256023 9.501056 4.874455 3.505118 8.324535 23 C 7.174979 9.385391 5.086529 2.591370 8.152637 24 C 6.359011 8.532272 4.254287 3.505622 7.341025 25 C 5.538259 7.736890 2.876153 4.827002 6.653756 26 C 4.022539 4.375437 4.426659 11.337055 4.657483 27 C 4.394861 4.490081 5.188095 11.514241 4.783109 28 C 5.475422 5.062811 6.534027 12.829528 5.626636 29 C 6.165477 5.513498 7.204906 13.912949 6.296404 30 C 5.906857 5.416540 6.681885 13.776346 6.201194 31 C 4.902555 4.865368 5.356508 12.553131 5.429397 32 H 2.098305 2.151006 6.362255 9.626235 1.081065 33 H 3.229542 2.145963 6.159874 12.258003 3.146822 34 H 3.250990 5.040521 1.919403 8.150764 4.394065 35 H 5.092226 6.131474 3.316627 10.936890 6.147818 36 H 6.944498 8.962970 3.345285 7.701480 8.241074 37 H 6.912648 9.107542 4.065501 5.629622 8.111683 38 H 8.083588 10.306663 5.830594 3.487354 9.119156 39 H 6.614466 8.679387 4.894444 3.488307 7.477743 40 H 5.132704 7.229482 2.532400 5.639947 6.227078 41 H 4.190528 4.564301 4.939430 10.715967 4.592723 42 H 7.110796 6.237345 8.277522 14.915191 7.119311 43 H 6.700331 6.081484 7.437698 14.683031 6.966199 44 H 3.266165 3.955063 4.073616 10.944334 4.121105 45 H 2.527583 4.182785 2.756339 9.188877 3.751501 46 H 5.641511 6.970084 3.005495 9.657279 6.672239 47 H 6.642028 7.926302 3.474362 10.554361 7.748527 48 H 6.090407 6.952466 4.187062 11.338836 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544394 1.563219 0.000000 15 C 5.897953 3.918816 2.562575 1.535152 0.000000 16 C 5.462748 2.976863 2.526379 1.506942 2.481672 17 C 7.239294 4.809203 4.825218 3.916772 4.664994 18 C 6.686712 4.391030 4.274905 3.672834 4.350954 19 C 10.358930 8.947588 8.922167 8.919688 9.277942 20 C 7.392114 5.362228 5.284753 4.937129 5.489367 21 C 8.368766 6.395379 6.521774 6.142923 6.775341 22 C 9.241256 7.469243 7.585884 7.340141 7.892916 23 C 9.242810 7.657952 7.619938 7.538548 7.942923 24 C 8.368375 6.821695 6.596050 6.599899 6.886194 25 C 7.400669 5.630783 5.344987 5.240326 5.575321 26 C 3.313266 2.515617 1.525463 2.537335 2.997964 27 C 3.739373 3.584011 2.536381 3.621036 3.662628 28 C 4.396825 4.719113 3.806072 4.763640 4.651826 29 C 4.696342 5.076618 4.348426 5.118541 5.091749 30 C 4.358714 4.386319 3.844262 4.417079 4.634073 31 C 3.668600 3.103782 2.557277 3.122684 3.614831 32 H 3.131498 4.464129 5.221927 6.638114 7.639219 33 H 1.080373 2.860539 3.598408 4.874905 5.922677 34 H 4.402962 2.664284 1.930554 2.481553 3.076696 35 H 4.909631 2.738042 2.163825 1.091717 2.153292 36 H 8.162154 5.770340 5.884753 4.952557 5.661510 37 H 8.609127 6.547578 6.810444 6.305230 7.047588 38 H 10.072987 8.327150 8.544865 8.268942 8.869983 39 H 8.618528 7.278261 6.938021 7.076284 7.229279 40 H 6.860710 5.149870 4.633936 4.619332 4.804871 41 H 4.035626 3.830582 2.733478 3.865120 3.816594 42 H 5.526366 6.123575 5.431235 6.168406 6.054540 43 H 4.998983 5.062659 4.689747 5.088637 5.344822 44 H 2.720013 1.089653 2.184922 2.812923 4.225006 45 H 3.297557 1.089277 2.176728 2.737805 4.183526 46 H 6.080233 4.222730 2.784162 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717549 3.027126 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933602 3.763200 2.452099 2.418956 25 C 4.161079 3.753893 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761810 10.288137 6.767201 27 C 4.877260 7.243167 6.561534 10.529913 7.377562 28 C 6.126795 8.530544 7.910201 11.865507 8.754874 29 C 6.576017 8.989347 8.553837 12.909685 9.549052 30 C 5.870177 8.219171 7.962876 12.722582 9.092996 31 C 4.531498 6.861734 6.611892 11.479019 7.764490 32 H 6.786229 7.985457 7.083660 8.881525 7.164878 33 H 5.739790 7.647104 7.230562 11.274445 8.085681 34 H 2.440164 4.189435 3.174838 7.094358 3.780335 35 H 2.120360 4.267170 4.332010 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820193 2.742033 2.723897 4.581600 2.158321 38 H 6.858757 5.066118 4.644115 2.673000 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022165 2.686874 4.590109 2.148096 41 H 4.899689 7.145386 6.290313 9.774550 6.919994 42 H 7.639167 10.054613 9.629358 13.927624 10.618842 43 H 6.510981 8.775590 8.659549 13.611223 9.864638 44 H 3.387401 5.160504 5.010286 9.858625 6.122782 45 H 2.569719 3.956250 3.547282 8.105690 4.479184 46 H 2.769324 4.791375 4.198128 8.597372 5.102138 47 H 2.685119 4.464741 4.392229 9.448106 5.588218 48 H 3.436939 5.698746 5.407186 10.257746 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422006 1.397439 0.000000 25 C 2.410234 2.784540 2.405859 1.384465 0.000000 26 C 8.031661 9.070627 9.025598 7.925018 6.718418 27 C 8.702089 9.608960 9.365620 8.151590 7.069307 28 C 10.082192 10.990363 10.724505 9.489513 8.430296 29 C 10.838891 11.846017 11.706388 10.526769 9.387020 30 C 10.316514 11.422555 11.444983 10.360305 9.132863 31 C 8.963019 10.091843 10.173767 9.140359 7.882264 32 H 7.933093 8.371679 8.094805 7.336841 6.841049 33 H 9.088233 10.046466 10.107291 9.217257 8.168722 34 H 5.104744 5.995494 5.839044 4.726605 3.538859 35 H 6.797027 8.065429 8.393814 7.543034 6.170845 36 H 2.929259 4.246316 5.260325 5.271291 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263432 9.056056 8.681107 7.414168 6.432785 42 H 11.915599 12.911982 12.743963 11.543911 10.425620 43 H 11.040864 12.198987 12.304978 11.266969 10.007035 44 H 7.076607 8.228816 8.539801 7.771893 6.543427 45 H 5.409844 6.502982 6.797852 6.086227 4.904968 46 H 6.455262 7.444989 7.325319 6.172298 4.940619 47 H 6.782677 7.941594 8.097389 7.135821 5.821740 48 H 7.837333 8.942421 8.944935 7.838013 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625833 5.612867 6.429526 7.189287 7.200364 33 H 3.166048 3.689817 4.094477 4.083589 3.606106 34 H 3.200410 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989200 5.046322 4.094281 36 H 7.308986 8.318827 9.600981 10.029782 9.215790 37 H 8.331395 9.142311 10.508189 11.150979 10.504442 38 H 10.045901 10.629988 12.013144 12.838769 12.368823 39 H 8.148969 8.191578 9.476951 10.606770 10.581692 40 H 5.904874 6.139115 7.478036 8.484438 8.322719 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975769 4.040426 45 H 3.461014 4.488534 5.708026 6.129239 5.423523 46 H 3.319639 3.649051 4.727770 5.433474 5.217278 47 H 4.007838 4.724259 5.633816 5.956967 5.404930 48 H 2.671947 3.194772 3.927328 4.236448 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466188 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434558 5.024666 4.982097 0.000000 35 H 2.827979 7.126650 4.779804 3.483581 0.000000 36 H 7.861017 8.796441 8.574189 5.230099 5.211526 37 H 9.129025 8.394154 9.261482 5.632503 6.806428 38 H 11.022680 9.124352 10.880881 7.017686 8.931497 39 H 9.437567 7.383391 9.494113 5.012728 8.081813 40 H 7.130701 6.480473 7.591342 2.756660 5.632996 41 H 3.363420 5.278912 4.253247 3.182828 4.521331 42 H 3.383811 7.967555 4.847932 6.933365 6.052488 43 H 2.132504 7.986107 4.103011 6.554082 4.562785 44 H 2.800208 5.158834 2.677564 3.644842 2.561071 45 H 4.099031 4.602615 3.783850 2.559410 3.028849 46 H 4.242166 7.415416 6.259520 2.653502 3.060122 47 H 4.428739 8.596354 6.840296 3.881570 2.514094 48 H 3.069378 7.887898 5.750519 3.754523 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317047 0.000000 38 H 4.708597 2.455946 0.000000 39 H 6.282691 4.951730 4.298252 0.000000 40 H 4.744371 4.292328 4.950966 2.470190 0.000000 41 H 8.221334 8.814925 10.099447 7.351531 5.456633 42 H 11.091048 12.233233 13.909925 11.582898 9.502777 43 H 9.723358 11.144983 13.113387 11.541180 9.239260 44 H 6.056154 7.087135 9.032606 8.286813 6.107869 45 H 4.864708 5.513064 7.318771 6.656117 4.598892 46 H 5.798923 6.885437 8.468949 6.399568 4.061861 47 H 5.351704 6.963073 8.869701 7.555507 5.164491 48 H 6.691910 8.110856 9.929635 8.105655 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974883 4.514110 0.000000 45 H 4.571363 7.187003 6.069619 1.770110 0.000000 46 H 3.490859 6.387173 6.050627 4.763285 4.411682 47 H 4.893549 6.870057 5.983104 4.908916 4.829180 48 H 3.557996 5.131494 4.544771 4.417729 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493947863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3098 756. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000217 0.000000733 0.000000321 2 9 0.000000310 0.000001151 0.000000677 3 9 -0.000000385 0.000000391 -0.000000079 4 8 -0.000000133 -0.000000012 -0.000000166 5 7 0.000000694 -0.000000159 0.000000522 6 7 0.000000717 -0.000000689 0.000000092 7 7 0.000001127 -0.000000485 0.000000504 8 7 -0.000000295 0.000000099 -0.000000097 9 7 -0.000000465 -0.000002134 -0.000001124 10 6 0.000000916 -0.000000715 0.000000237 11 6 0.000000851 -0.000000248 0.000000496 12 6 0.000000630 0.000000305 0.000000383 13 6 -0.000000031 0.000000234 0.000000160 14 6 -0.000000129 0.000000755 0.000000059 15 6 -0.000000657 0.000000812 -0.000000068 16 6 0.000000198 0.000000336 0.000000272 17 6 -0.000000050 0.000000211 0.000000091 18 6 -0.000000105 0.000000006 -0.000000272 19 6 -0.000000486 -0.000001728 -0.000001048 20 6 -0.000000255 -0.000000521 -0.000000376 21 6 -0.000000072 -0.000000692 -0.000000336 22 6 -0.000000165 -0.000001133 -0.000000567 23 6 -0.000000294 -0.000001381 -0.000000750 24 6 -0.000000490 -0.000001143 -0.000000709 25 6 -0.000000499 -0.000000720 -0.000000549 26 6 0.000000099 0.000000567 0.000000227 27 6 -0.000000188 0.000000364 0.000000052 28 6 -0.000000267 0.000000596 0.000000092 29 6 0.000000009 0.000000941 0.000000377 30 6 0.000000132 0.000001138 0.000000525 31 6 0.000000186 0.000000944 0.000000431 32 1 0.000001010 -0.000001175 0.000000167 33 1 0.000000940 0.000000234 0.000000665 34 1 -0.000000184 -0.000000164 -0.000000092 35 1 -0.000000026 0.000000959 0.000000376 36 1 -0.000000075 0.000000247 0.000000087 37 1 0.000000046 -0.000000529 -0.000000146 38 1 -0.000000065 -0.000001266 -0.000000523 39 1 -0.000000641 -0.000001328 -0.000000948 40 1 -0.000000510 -0.000000591 -0.000000590 41 1 -0.000000314 0.000000075 -0.000000153 42 1 -0.000000070 0.000001100 0.000000398 43 1 0.000000269 0.000001444 0.000000742 44 1 0.000000642 0.000000471 0.000000584 45 1 0.000000507 0.000000029 0.000000358 46 1 -0.000000774 0.000000576 -0.000000247 47 1 -0.000000783 0.000001064 -0.000000051 48 1 -0.000000660 0.000001030 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000063 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= 1.96D-11 DEPred=-2.84D-11 R=-6.88D-01 Trust test=-6.88D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00278 0.00336 0.00458 0.00553 0.00843 Eigenvalues --- 0.00872 0.01081 0.01339 0.01642 0.01671 Eigenvalues --- 0.01855 0.01987 0.02126 0.02129 0.02167 Eigenvalues --- 0.02179 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02396 0.02481 Eigenvalues --- 0.02534 0.02967 0.03093 0.03440 0.04391 Eigenvalues --- 0.04901 0.05127 0.05254 0.05501 0.05565 Eigenvalues --- 0.05623 0.05994 0.06765 0.07246 0.07380 Eigenvalues --- 0.07620 0.08521 0.08586 0.09629 0.12848 Eigenvalues --- 0.15307 0.15673 0.15850 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16038 0.16093 0.16307 0.17537 0.17866 Eigenvalues --- 0.19204 0.19739 0.21536 0.22021 0.22200 Eigenvalues --- 0.22903 0.23112 0.23466 0.23519 0.23719 Eigenvalues --- 0.24174 0.24614 0.24978 0.25006 0.25086 Eigenvalues --- 0.25339 0.25774 0.25960 0.26732 0.27963 Eigenvalues --- 0.28443 0.29590 0.29776 0.30641 0.31598 Eigenvalues --- 0.33191 0.33672 0.34470 0.34584 0.34713 Eigenvalues --- 0.34761 0.35056 0.35137 0.35351 0.35510 Eigenvalues --- 0.35543 0.35575 0.35607 0.35631 0.35735 Eigenvalues --- 0.35977 0.36046 0.36129 0.36627 0.37915 Eigenvalues --- 0.39882 0.40728 0.41258 0.42804 0.42894 Eigenvalues --- 0.43612 0.45466 0.46120 0.46311 0.47084 Eigenvalues --- 0.47199 0.47460 0.47612 0.48104 0.48359 Eigenvalues --- 0.48713 0.50110 0.51148 0.51429 0.52421 Eigenvalues --- 0.52884 0.53977 0.55817 0.56195 0.60234 Eigenvalues --- 0.66860 0.69179 1.30970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-8.56104037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.78315822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.625965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978122 7.926453 6.673801 2 9 0 -1.988855 10.819387 2.821660 3 9 0 2.368166 9.375488 -0.054381 4 8 0 1.084421 8.418281 4.470442 5 7 0 1.125768 11.197767 5.089106 6 7 0 2.143730 10.918706 5.934771 7 7 0 2.701413 12.623966 4.566414 8 7 0 -0.492433 7.381496 6.490006 9 7 0 3.769460 4.254631 11.989863 10 6 0 3.060345 11.797210 5.582701 11 6 0 1.479431 12.213733 4.284223 12 6 0 -0.101785 10.427967 5.116084 13 6 0 -0.055048 9.191348 4.179926 14 6 0 -1.351266 8.339409 4.374020 15 6 0 -1.369221 7.118132 3.444044 16 6 0 -1.478478 7.879644 5.803463 17 6 0 -2.193897 7.228587 8.034232 18 6 0 -0.874594 7.012634 7.765505 19 6 0 2.985448 4.722389 11.278434 20 6 0 0.120967 6.429656 8.682225 21 6 0 -0.114460 6.371244 10.060160 22 6 0 0.818251 5.809929 10.914100 23 6 0 2.013887 5.301692 10.397122 24 6 0 2.264357 5.361630 9.023619 25 6 0 1.322385 5.922122 8.177876 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179247 9.294627 1.966540 28 6 0 1.283842 9.733949 0.658684 29 6 0 0.321201 10.524498 0.058038 30 6 0 -0.790603 10.885531 0.808420 31 6 0 -0.892530 10.445712 2.114772 32 1 0 4.019137 11.848652 6.079464 33 1 0 0.823847 12.619194 3.527243 34 1 0 0.912127 7.972870 5.323132 35 1 0 -2.207680 8.975043 4.140847 36 1 0 -2.744165 7.002777 8.934839 37 1 0 -1.027520 6.782033 10.475311 38 1 0 0.628936 5.770761 11.980354 39 1 0 3.191575 4.967373 8.624401 40 1 0 1.511087 5.963206 7.112414 41 1 0 1.954132 8.677055 2.399308 42 1 0 0.441641 10.846926 -0.968926 43 1 0 -1.578959 11.502552 0.394458 44 1 0 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6.332991 9.531383 4.986315 5.953850 18 C 2.540022 6.338339 8.789152 4.083017 5.355362 19 C 8.187359 11.551368 12.266421 7.976358 9.148591 20 C 3.984786 7.620190 9.489790 4.756258 6.054338 21 C 4.699644 8.700299 10.839412 6.072283 7.038812 22 C 6.072253 9.922807 11.637140 6.956657 7.940650 23 C 6.758154 10.190904 11.222978 6.760367 7.982950 24 C 6.291546 9.291998 9.926326 5.609527 7.130027 25 C 4.977343 7.977253 8.988296 4.475769 6.116502 26 C 5.273666 2.369966 3.620786 2.360646 3.012765 27 C 6.427591 3.618425 2.346101 2.654525 3.657216 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139286 30 C 6.924167 2.343784 3.605895 4.797233 4.700451 31 C 5.610803 1.356928 4.059894 3.683476 3.672299 32 H 8.043539 6.911486 6.816620 4.792594 3.126666 33 H 6.810111 3.412982 5.072926 4.313374 2.133313 34 H 4.118313 4.772391 5.745001 0.977321 3.240428 35 H 2.847627 2.278101 6.220825 3.355078 4.117229 36 H 2.453610 7.246237 10.609984 6.049179 6.882150 37 H 4.423350 8.706478 11.363588 6.572371 7.290170 38 H 6.768853 10.780682 12.682816 7.975939 8.785701 39 H 7.115206 9.734204 9.768867 5.796917 7.455447 40 H 4.919320 7.364961 7.983809 3.631728 5.625200 41 H 6.569766 4.507229 2.584536 2.261185 3.778252 42 H 8.867650 4.502956 2.590950 5.991511 6.106625 43 H 7.360454 2.554612 4.506179 5.763676 5.426616 44 H 4.183666 2.295778 6.144688 3.359310 2.073718 45 H 3.538485 3.824740 6.766938 2.721897 2.044207 46 H 4.193573 4.642368 5.468556 2.623272 5.181300 47 H 3.433504 4.388078 6.569965 3.939847 5.961138 48 H 4.592879 3.471896 4.882129 3.367059 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433067 0.000000 9 N 9.149702 11.238065 7.628201 0.000000 10 C 1.317537 1.358380 5.739683 9.921949 0.000000 11 C 2.200613 1.319532 5.666060 11.312314 2.087780 12 C 2.439961 3.603119 3.364707 10.017259 3.477301 13 C 3.301193 4.419313 2.967042 9.999658 4.296972 14 C 4.615595 5.900734 2.476406 10.045313 5.734074 15 C 5.743597 6.938587 3.180566 10.374811 6.788863 16 C 4.730067 6.442855 1.300684 8.885557 5.999748 17 C 6.069573 8.068453 2.302822 7.749391 7.381691 18 C 5.264909 7.383026 1.381667 6.857042 6.568146 19 C 8.225423 10.371442 6.488109 1.157412 9.082956 20 C 5.638408 7.871981 2.467404 5.383559 6.859856 21 C 6.541993 8.786747 3.729540 4.825831 7.718039 22 C 7.256047 9.501080 4.874456 3.505118 8.324562 23 C 7.174976 9.385390 5.086529 2.591370 8.152636 24 C 6.358981 8.532247 4.254286 3.505622 7.340995 25 C 5.538229 7.736866 2.876151 4.827002 6.653728 26 C 4.022532 4.375436 4.426659 11.337055 4.657478 27 C 4.394852 4.490083 5.188095 11.514243 4.783103 28 C 5.475413 5.062811 6.534027 12.829530 5.626628 29 C 6.165469 5.513496 7.204906 13.912950 6.296396 30 C 5.906851 5.416536 6.681885 13.776345 6.201186 31 C 4.902549 4.865364 5.356508 12.553130 5.429391 32 H 2.098305 2.151006 6.362255 9.626231 1.081065 33 H 3.229542 2.145963 6.159872 12.257997 3.146822 34 H 3.250984 5.040522 1.919403 8.150764 4.394063 35 H 5.092225 6.131472 3.316626 10.936889 6.147816 36 H 6.944525 8.962992 3.345285 7.701480 8.241101 37 H 6.912699 9.107590 4.065505 5.629622 8.111737 38 H 8.083626 10.306701 5.830596 3.487353 9.119200 39 H 6.614413 8.679340 4.894441 3.488307 7.477690 40 H 5.132646 7.229434 2.532396 5.639946 6.227023 41 H 4.190518 4.564306 4.939430 10.715969 4.592718 42 H 7.110787 6.237342 8.277522 14.915192 7.119302 43 H 6.700325 6.081478 7.437698 14.683030 6.966191 44 H 3.266166 3.955061 4.073610 10.944325 4.121105 45 H 2.527586 4.182785 2.756333 9.188866 3.751503 46 H 5.641509 6.970086 3.005503 9.657293 6.672238 47 H 6.642027 7.926303 3.474368 10.554372 7.748527 48 H 6.090404 6.952467 4.187068 11.338847 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976866 2.526380 1.506942 2.481671 17 C 7.239308 4.809215 4.825223 3.916772 4.664988 18 C 6.686718 4.391033 4.274907 3.672835 4.350955 19 C 10.358925 8.947581 8.922166 8.919689 9.277952 20 C 7.392117 5.362226 5.284754 4.937130 5.489371 21 C 8.368788 6.395393 6.521784 6.142926 6.775341 22 C 9.241273 7.469253 7.585891 7.340144 7.892918 23 C 9.242807 7.657946 7.619937 7.538550 7.942931 24 C 8.368352 6.821674 6.596040 6.599899 6.886207 25 C 7.400646 5.630762 5.344976 5.240325 5.575334 26 C 3.313268 2.515617 1.525463 2.537335 2.997963 27 C 3.739378 3.584011 2.536381 3.621035 3.662627 28 C 4.396830 4.719114 3.806072 4.763639 4.651825 29 C 4.696344 5.076619 4.348426 5.118541 5.091747 30 C 4.358713 4.386320 3.844262 4.417079 4.634070 31 C 3.668598 3.103783 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638114 7.639218 33 H 1.080374 2.860538 3.598413 4.874905 5.922680 34 H 4.402963 2.664280 1.930554 2.481554 3.076702 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162172 5.770354 5.884759 4.952557 5.661502 37 H 8.609166 6.547606 6.810461 6.305235 7.047584 38 H 10.073016 8.327168 8.544877 8.268946 8.869984 39 H 8.618488 7.278229 6.938004 7.076282 7.229296 40 H 6.860667 5.149833 4.633914 4.619329 4.804889 41 H 4.035634 3.830582 2.733478 3.865119 3.816594 42 H 5.526368 6.123576 5.431235 6.168406 6.054538 43 H 4.998980 5.062660 4.689748 5.088637 5.344820 44 H 2.720010 1.089653 2.184922 2.812921 4.225004 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080235 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533136 1.473560 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161078 3.753894 2.487164 3.717338 1.398343 26 C 3.869690 6.254435 5.761812 10.288136 6.767202 27 C 4.877260 7.243169 6.561536 10.529915 7.377563 28 C 6.126795 8.530545 7.910203 11.865509 8.754875 29 C 6.576017 8.989349 8.553839 12.909685 9.549053 30 C 5.870178 8.219174 7.962878 12.722582 9.092997 31 C 4.531499 6.861738 6.611893 11.479018 7.764491 32 H 6.786234 7.985480 7.083672 8.881522 7.164887 33 H 5.739792 7.647114 7.230565 11.274441 8.085682 34 H 2.440165 4.189439 3.174840 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742028 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590109 2.148096 41 H 4.899689 7.145388 6.290314 9.774552 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618843 43 H 6.510982 8.775595 8.659551 13.611222 9.864639 44 H 3.387402 5.160515 5.010287 9.858616 6.122779 45 H 2.569721 3.956266 3.547286 8.105680 4.479181 46 H 2.769324 4.791369 4.198130 8.597385 5.102145 47 H 2.685117 4.464730 4.392228 9.448116 5.588222 48 H 3.436938 5.698740 5.407187 10.257756 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031670 9.070635 9.025598 7.925009 6.718408 27 C 8.702099 9.608968 9.365621 8.151583 7.069298 28 C 10.082201 10.990371 10.724506 9.489506 8.430288 29 C 10.838900 11.846025 11.706389 10.526762 9.387013 30 C 10.316523 11.422562 11.444983 10.360298 9.132855 31 C 8.963028 10.091850 10.173766 9.140350 7.882256 32 H 7.933131 8.371711 8.094806 7.336809 6.841020 33 H 9.088250 10.046480 10.107287 9.217237 8.168702 34 H 5.104754 5.995502 5.839044 4.726596 3.538848 35 H 6.797028 8.065430 8.393813 7.543032 6.170842 36 H 2.929254 4.246313 5.260326 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263443 9.056065 8.681110 7.414161 6.432776 42 H 11.915608 12.911990 12.743964 11.543905 10.425613 43 H 11.040872 12.198993 12.304978 11.266962 10.007027 44 H 7.076618 8.228823 8.539793 7.771873 6.543406 45 H 5.409858 6.502991 6.797844 6.086203 4.904943 46 H 6.455264 7.444994 7.325331 6.172315 4.940636 47 H 6.782672 7.941593 8.097398 7.135839 5.821757 48 H 7.837334 8.942425 8.944944 7.838026 6.554879 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612858 6.429515 7.189276 7.200355 33 H 3.166055 3.689831 4.094492 4.083600 3.606111 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046323 4.094282 36 H 7.308990 8.318830 9.600983 10.029784 9.215794 37 H 8.331412 9.142327 10.508205 11.150994 10.504457 38 H 10.045914 10.630002 12.013158 12.838782 12.368835 39 H 8.148954 8.191564 9.476938 10.606756 10.581678 40 H 5.904855 6.139096 7.478019 8.484423 8.322704 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975771 4.040428 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319637 3.649048 4.727766 5.433469 5.217274 47 H 4.007837 4.724258 5.633815 5.956965 5.404929 48 H 2.671947 3.194772 3.927328 4.236446 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466181 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434559 5.024662 4.982101 0.000000 35 H 2.827980 7.126648 4.779801 3.483582 0.000000 36 H 7.861022 8.796472 8.574201 5.230103 5.211526 37 H 9.129041 8.394215 9.261515 5.632519 6.806431 38 H 11.022692 9.124402 10.880905 7.017698 8.931499 39 H 9.437552 7.383331 9.494078 5.012712 8.081809 40 H 7.130684 6.480414 7.591305 2.756634 5.632991 41 H 3.363420 5.278903 4.253262 3.182829 4.521331 42 H 3.383811 7.967543 4.847943 6.933365 6.052490 43 H 2.132504 7.986098 4.103012 6.554082 4.562787 44 H 2.800209 5.158834 2.677559 3.644839 2.561068 45 H 4.099032 4.602618 3.783847 2.559405 3.028849 46 H 4.242163 7.415415 6.259525 2.653508 3.060121 47 H 4.428738 8.596353 6.840298 3.881574 2.514094 48 H 3.069375 7.887895 5.750523 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317036 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744377 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814941 10.099461 7.351516 5.456613 42 H 11.091050 12.233248 13.909938 11.582885 9.502762 43 H 9.723362 11.144998 13.113398 11.541167 9.239245 44 H 6.056168 7.087160 9.032621 8.286782 6.107835 45 H 4.864726 5.513095 7.318788 6.656082 4.598851 46 H 5.798915 6.885434 8.468952 6.399591 4.061885 47 H 5.351689 6.963059 8.869695 7.555532 5.164519 48 H 6.691902 8.110854 9.929637 8.105672 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514112 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490857 6.387169 6.050623 4.763283 4.411683 47 H 4.893549 6.870055 5.983103 4.908914 4.829180 48 H 3.557998 5.131492 4.544768 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492288826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000192 0.000000716 0.000000232 2 9 0.000000387 0.000001113 0.000000661 3 9 -0.000000361 0.000000392 -0.000000093 4 8 -0.000000157 -0.000000061 -0.000000053 5 7 0.000000733 -0.000000214 0.000000301 6 7 0.000000748 -0.000000500 0.000000346 7 7 0.000001067 -0.000000558 0.000000423 8 7 -0.000000131 0.000000051 -0.000000236 9 7 -0.000000369 -0.000002190 -0.000001057 10 6 0.000000954 -0.000000838 0.000000270 11 6 0.000000933 -0.000000001 0.000000516 12 6 0.000000399 0.000000095 0.000000372 13 6 0.000000077 0.000000400 0.000000142 14 6 -0.000000204 0.000000620 0.000000269 15 6 -0.000000615 0.000000850 -0.000000045 16 6 -0.000000460 0.000000574 -0.000000139 17 6 -0.000000111 0.000000317 0.000000022 18 6 -0.000000303 -0.000000148 0.000000168 19 6 -0.000000706 -0.000001618 -0.000001214 20 6 -0.000000197 -0.000000491 -0.000000356 21 6 -0.000000075 -0.000000694 -0.000000244 22 6 0.000000032 -0.000001140 -0.000000561 23 6 -0.000000327 -0.000001367 -0.000000687 24 6 -0.000000514 -0.000001235 -0.000000628 25 6 -0.000000329 -0.000000819 -0.000000568 26 6 -0.000000040 0.000000555 0.000000220 27 6 -0.000000195 0.000000396 0.000000066 28 6 -0.000000163 0.000000565 0.000000122 29 6 -0.000000072 0.000000967 0.000000326 30 6 0.000000128 0.000001142 0.000000574 31 6 0.000000181 0.000000912 0.000000517 32 1 0.000001008 -0.000001142 0.000000172 33 1 0.000000949 0.000000173 0.000000657 34 1 -0.000000141 -0.000000124 -0.000000222 35 1 -0.000000001 0.000000937 0.000000375 36 1 -0.000000005 0.000000278 0.000000076 37 1 0.000000082 -0.000000449 -0.000000157 38 1 -0.000000033 -0.000001184 -0.000000556 39 1 -0.000000699 -0.000001398 -0.000000963 40 1 -0.000000568 -0.000000659 -0.000000614 41 1 -0.000000293 0.000000086 -0.000000163 42 1 -0.000000068 0.000001106 0.000000391 43 1 0.000000271 0.000001430 0.000000737 44 1 0.000000675 0.000000463 0.000000602 45 1 0.000000541 0.000000064 0.000000332 46 1 -0.000000792 0.000000547 -0.000000277 47 1 -0.000000771 0.000001060 -0.000000068 48 1 -0.000000659 0.000001020 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002190 RMS 0.000000627 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 0.000000074 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 102 158 DE= -4.18D-11 DEPred=-1.63D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00278 0.00335 0.00461 0.00556 0.00847 Eigenvalues --- 0.00873 0.01088 0.01341 0.01646 0.01670 Eigenvalues --- 0.01856 0.01988 0.02126 0.02129 0.02169 Eigenvalues --- 0.02180 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02405 0.02481 Eigenvalues --- 0.02534 0.02967 0.03088 0.03440 0.04390 Eigenvalues --- 0.04899 0.05130 0.05252 0.05502 0.05565 Eigenvalues --- 0.05623 0.05994 0.06765 0.07246 0.07380 Eigenvalues --- 0.07633 0.08516 0.08579 0.09630 0.12854 Eigenvalues --- 0.15307 0.15665 0.15848 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16037 0.16090 0.16304 0.17530 0.17869 Eigenvalues --- 0.19206 0.19738 0.21531 0.22021 0.22187 Eigenvalues --- 0.22891 0.23101 0.23472 0.23518 0.23720 Eigenvalues --- 0.24173 0.24619 0.24978 0.25006 0.25095 Eigenvalues --- 0.25334 0.25774 0.25963 0.26705 0.28022 Eigenvalues --- 0.28458 0.29590 0.29778 0.30637 0.31598 Eigenvalues --- 0.33191 0.33669 0.34470 0.34584 0.34713 Eigenvalues --- 0.34761 0.35054 0.35134 0.35343 0.35511 Eigenvalues --- 0.35542 0.35577 0.35607 0.35636 0.35734 Eigenvalues --- 0.35974 0.36048 0.36127 0.36630 0.37915 Eigenvalues --- 0.39814 0.40720 0.41182 0.42818 0.42942 Eigenvalues --- 0.43615 0.45477 0.46118 0.46334 0.47089 Eigenvalues --- 0.47199 0.47460 0.47671 0.48093 0.48367 Eigenvalues --- 0.48718 0.50119 0.51117 0.51442 0.52422 Eigenvalues --- 0.52884 0.53974 0.55813 0.56125 0.60226 Eigenvalues --- 0.66818 0.69146 1.30902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.05252113D-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= 2.77538948D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 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0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.924529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926468 6.673805 2 9 0 -1.988861 10.819377 2.821654 3 9 0 2.368175 9.375499 -0.054375 4 8 0 1.084423 8.418288 4.470446 5 7 0 1.125757 11.197772 5.089109 6 7 0 2.143711 10.918720 5.934788 7 7 0 2.701406 12.623969 4.566422 8 7 0 -0.492433 7.381491 6.490003 9 7 0 3.769459 4.254613 11.989853 10 6 0 3.060328 11.797222 5.582720 11 6 0 1.479427 12.213732 4.284222 12 6 0 -0.101795 10.427970 5.116082 13 6 0 -0.055050 9.191349 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369209 7.118126 3.444044 16 6 0 -1.478478 7.879643 5.803461 17 6 0 -2.193891 7.228604 8.034236 18 6 0 -0.874591 7.012638 7.765505 19 6 0 2.985447 4.722375 11.278426 20 6 0 0.120969 6.429657 8.682223 21 6 0 -0.114443 6.371272 10.060162 22 6 0 0.818268 5.809953 10.914100 23 6 0 2.013888 5.301683 10.397115 24 6 0 2.264341 5.361592 9.023609 25 6 0 1.322371 5.922090 8.177868 26 6 0 0.070076 9.649267 2.730204 27 6 0 1.179251 9.294632 1.966542 28 6 0 1.283848 9.733955 0.658687 29 6 0 0.321204 10.524498 0.058038 30 6 0 -0.790604 10.885526 0.808416 31 6 0 -0.892532 10.445708 2.114768 32 1 0 4.019114 11.848670 6.079493 33 1 0 0.823850 12.619185 3.527232 34 1 0 0.912127 7.972873 5.323133 35 1 0 -2.207680 8.975034 4.140840 36 1 0 -2.744157 7.002802 8.934847 37 1 0 -1.027489 6.782087 10.475317 38 1 0 0.628965 5.770807 11.980357 39 1 0 3.191547 4.967309 8.624386 40 1 0 1.511060 5.963153 7.112402 41 1 0 1.954138 8.677065 2.399314 42 1 0 0.441645 10.846926 -0.968926 43 1 0 -1.578962 11.502542 0.394452 44 1 0 -0.929835 11.080973 4.841709 45 1 0 -0.239775 10.104723 6.147099 46 1 0 -0.487224 6.499169 3.616942 47 1 0 -2.260318 6.514473 3.627478 48 1 0 -1.377451 7.428122 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917990 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799820 0.000000 5 N 5.482196 3.871096 5.596402 2.847804 0.000000 6 N 5.977695 5.174903 6.188860 3.085215 1.352506 7 N 7.665804 5.319716 5.658213 4.506839 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375505 9 N 9.341983 12.661368 13.162465 9.004837 10.139866 10 C 7.255068 5.837292 6.174193 4.069219 2.084599 11 C 6.630266 4.014019 5.260121 3.820484 1.343540 12 C 4.117917 2.996434 5.825982 2.421318 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847138 2.994433 5.875234 2.438871 3.849320 15 C 3.697750 3.804024 5.594883 2.960445 5.057135 16 C 1.734534 4.218258 7.165792 2.938627 4.278121 17 C 1.718370 6.332986 9.531382 4.986311 5.953834 18 C 2.540022 6.338338 8.789151 4.083014 5.355356 19 C 8.187358 11.551371 12.266416 7.976356 9.148598 20 C 3.984786 7.620191 9.489788 4.756256 6.054337 21 C 4.699646 8.700292 10.839401 6.072271 7.038790 22 C 6.072254 9.922802 11.637129 6.956647 7.940634 23 C 6.758154 10.190906 11.222974 6.760366 7.982955 24 C 6.291545 9.292007 9.926330 5.609536 7.130053 25 C 4.977342 7.977262 8.988302 4.475780 6.116528 26 C 5.273661 2.369966 3.620786 2.360646 3.012767 27 C 6.427589 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668661 29 C 7.836048 3.613990 2.350091 4.948532 5.139288 30 C 6.924162 2.343784 3.605895 4.797233 4.700454 31 C 5.610798 1.356928 4.059894 3.683476 3.672302 32 H 8.043514 6.911493 6.816635 4.792595 3.126666 33 H 6.810100 3.412989 5.072903 4.313361 2.133313 34 H 4.118309 4.772391 5.745001 0.977321 3.240429 35 H 2.847626 2.278100 6.220825 3.355078 4.117231 36 H 2.453611 7.246230 10.609984 6.049174 6.882130 37 H 4.423353 8.706464 11.363571 6.572352 7.290129 38 H 6.768855 10.780673 12.682800 7.975924 8.785672 39 H 7.115205 9.734220 9.768878 5.796935 7.455491 40 H 4.919317 7.364977 7.983825 3.631755 5.625248 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106627 43 H 7.360450 2.554612 4.506179 5.763676 5.426619 44 H 4.183651 2.295777 6.144685 3.359310 2.073718 45 H 3.538464 3.824738 6.766938 2.721898 2.044206 46 H 4.193584 4.642370 5.468560 2.623273 5.181299 47 H 3.433522 4.388079 6.569966 3.939847 5.961137 48 H 4.592889 3.471898 4.882130 3.367057 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446291 6.433067 0.000000 9 N 9.149710 11.238068 7.628200 0.000000 10 C 1.317537 1.358380 5.739682 9.921954 0.000000 11 C 2.200613 1.319532 5.666061 11.312319 2.087780 12 C 2.439961 3.603120 3.364713 10.017268 3.477301 13 C 3.301197 4.419311 2.967044 9.999660 4.296973 14 C 4.615596 5.900733 2.476405 10.045311 5.734074 15 C 5.743599 6.938584 3.180560 10.374799 6.788864 16 C 4.730062 6.442851 1.300684 8.885557 5.999742 17 C 6.069549 8.068434 2.302822 7.749391 7.381668 18 C 5.264898 7.383016 1.381667 6.857041 6.568134 19 C 8.225429 10.371444 6.488108 1.157412 9.082958 20 C 5.638402 7.871974 2.467404 5.383558 6.859847 21 C 6.541961 8.786717 3.729538 4.825831 7.718004 22 C 7.256021 9.501054 4.874455 3.505118 8.324532 23 C 7.174979 9.385390 5.086529 2.591370 8.152636 24 C 6.359013 8.532272 4.254287 3.505621 7.341025 25 C 5.538260 7.736890 2.876153 4.827001 6.653755 26 C 4.022540 4.375437 4.426659 11.337055 4.657484 27 C 4.394863 4.490080 5.188095 11.514240 4.783110 28 C 5.475425 5.062810 6.534026 12.829527 5.626637 29 C 6.165479 5.513499 7.204906 13.912948 6.296406 30 C 5.906860 5.416542 6.681885 13.776345 6.201196 31 C 4.902557 4.865370 5.356508 12.553131 5.429399 32 H 2.098305 2.151006 6.362253 9.626234 1.081065 33 H 3.229542 2.145963 6.159874 12.258002 3.146822 34 H 3.250990 5.040518 1.919403 8.150764 4.394064 35 H 5.092226 6.131474 3.316627 10.936889 6.147818 36 H 6.944496 8.962969 3.345285 7.701480 8.241072 37 H 6.912644 9.107540 4.065501 5.629622 8.111679 38 H 8.083586 10.306661 5.830594 3.487353 9.119153 39 H 6.614469 8.679387 4.894443 3.488306 7.477744 40 H 5.132706 7.229482 2.532400 5.639946 6.227079 41 H 4.190529 4.564299 4.939429 10.715965 4.592723 42 H 7.110798 6.237346 8.277522 14.915190 7.119313 43 H 6.700333 6.081487 7.437698 14.683031 6.966202 44 H 3.266164 3.955064 4.073618 10.944337 4.121105 45 H 2.527582 4.182785 2.756340 9.188880 3.751501 46 H 5.641512 6.970082 3.005494 9.657277 6.672238 47 H 6.642028 7.926302 3.474361 10.554358 7.748527 48 H 6.090408 6.952466 4.187062 11.338834 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391208 1.551710 0.000000 14 C 4.799093 2.544394 1.563219 0.000000 15 C 5.897952 3.918816 2.562575 1.535152 0.000000 16 C 5.462748 2.976864 2.526379 1.506942 2.481672 17 C 7.239294 4.809203 4.825218 3.916772 4.664994 18 C 6.686712 4.391031 4.274905 3.672834 4.350953 19 C 10.358929 8.947590 8.922167 8.919687 9.277941 20 C 7.392114 5.362229 5.284753 4.937129 5.489366 21 C 8.368765 6.395380 6.521774 6.142923 6.775340 22 C 9.241255 7.469245 7.585884 7.340141 7.892915 23 C 9.242810 7.657953 7.619938 7.538548 7.942921 24 C 8.368375 6.821697 6.596051 6.599899 6.886192 25 C 7.400669 5.630785 5.344988 5.240326 5.575320 26 C 3.313265 2.515617 1.525463 2.537335 2.997964 27 C 3.739370 3.584010 2.536381 3.621036 3.662628 28 C 4.396823 4.719113 3.806072 4.763640 4.651826 29 C 4.696342 5.076618 4.348426 5.118541 5.091749 30 C 4.358715 4.386319 3.844262 4.417079 4.634072 31 C 3.668600 3.103782 2.557277 3.122684 3.614830 32 H 3.131498 4.464129 5.221927 6.638114 7.639219 33 H 1.080373 2.860539 3.598407 4.874904 5.922675 34 H 4.402959 2.664284 1.930554 2.481553 3.076697 35 H 4.909632 2.738042 2.163825 1.091717 2.153292 36 H 8.162154 5.770340 5.884753 4.952558 5.661510 37 H 8.609126 6.547578 6.810444 6.305230 7.047588 38 H 10.072986 8.327151 8.544865 8.268942 8.869983 39 H 8.618528 7.278263 6.938021 7.076284 7.229277 40 H 6.860710 5.149873 4.633937 4.619331 4.804869 41 H 4.035622 3.830582 2.733478 3.865120 3.816594 42 H 5.526366 6.123575 5.431235 6.168406 6.054540 43 H 4.998984 5.062659 4.689747 5.088637 5.344822 44 H 2.720014 1.089653 2.184922 2.812924 4.225006 45 H 3.297557 1.089277 2.176728 2.737805 4.183526 46 H 6.080231 4.222730 2.784162 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717549 3.027127 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933602 3.763200 2.452099 2.418956 25 C 4.161079 3.753893 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761810 10.288136 6.767201 27 C 4.877260 7.243167 6.561534 10.529912 7.377562 28 C 6.126795 8.530544 7.910201 11.865505 8.754873 29 C 6.576017 8.989347 8.553837 12.909684 9.549052 30 C 5.870177 8.219171 7.962876 12.722582 9.092996 31 C 4.531498 6.861734 6.611892 11.479019 7.764491 32 H 6.786228 7.985453 7.083657 8.881523 7.164876 33 H 5.739790 7.647105 7.230562 11.274445 8.085681 34 H 2.440163 4.189435 3.174837 7.094357 3.780335 35 H 2.120360 4.267170 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820193 2.742033 2.723897 4.581599 2.158321 38 H 6.858757 5.066118 4.644115 2.672999 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022164 2.686874 4.590108 2.148096 41 H 4.899689 7.145386 6.290313 9.774548 6.919993 42 H 7.639167 10.054613 9.629358 13.927623 10.618841 43 H 6.510981 8.775591 8.659550 13.611223 9.864638 44 H 3.387402 5.160506 5.010288 9.858627 6.122784 45 H 2.569718 3.956250 3.547283 8.105692 4.479186 46 H 2.769324 4.791375 4.198127 8.597370 5.102137 47 H 2.685119 4.464741 4.392228 9.448104 5.588217 48 H 3.436939 5.698746 5.407186 10.257744 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031661 9.070627 9.025598 7.925018 6.718418 27 C 8.702089 9.608959 9.365619 8.151590 7.069306 28 C 10.082191 10.990362 10.724504 9.489512 8.430295 29 C 10.838891 11.846016 11.706387 10.526768 9.387020 30 C 10.316515 11.422555 11.444982 10.360306 9.132863 31 C 8.963020 10.091843 10.173767 9.140359 7.882264 32 H 7.933089 8.371675 8.094803 7.336840 6.841049 33 H 9.088233 10.046467 10.107291 9.217257 8.168722 34 H 5.104744 5.995494 5.839043 4.726605 3.538859 35 H 6.797027 8.065429 8.393814 7.543034 6.170845 36 H 2.929259 4.246317 5.260325 5.271291 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263431 9.056054 8.681106 7.414167 6.432784 42 H 11.915599 12.911981 12.743962 11.543911 10.425619 43 H 11.040865 12.198987 12.304979 11.266970 10.007035 44 H 7.076609 8.228818 8.539803 7.771896 6.543429 45 H 5.409845 6.502984 6.797855 6.086230 4.904971 46 H 6.455261 7.444988 7.325317 6.172296 4.940617 47 H 6.782677 7.941593 8.097387 7.135819 5.821738 48 H 7.837332 8.942420 8.944933 7.838012 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625835 5.612869 6.429529 7.189290 7.200367 33 H 3.166045 3.689812 4.094472 4.083586 3.606105 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989200 5.046323 4.094281 36 H 7.308986 8.318827 9.600981 10.029782 9.215791 37 H 8.331395 9.142310 10.508189 11.150979 10.504442 38 H 10.045901 10.629987 12.013143 12.838769 12.368823 39 H 8.148969 8.191578 9.476951 10.606769 10.581692 40 H 5.904874 6.139115 7.478035 8.484438 8.322719 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920622 4.975768 4.040425 45 H 3.461014 4.488534 5.708026 6.129239 5.423523 46 H 3.319639 3.649051 4.727770 5.433473 5.217277 47 H 4.007838 4.724259 5.633817 5.956967 5.404930 48 H 2.671947 3.194773 3.927329 4.236448 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466190 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434559 5.024664 4.982095 0.000000 35 H 2.827979 7.126649 4.779804 3.483581 0.000000 36 H 7.861017 8.796438 8.574190 5.230098 5.211526 37 H 9.129026 8.394149 9.261483 5.632502 6.806428 38 H 11.022680 9.124347 10.880881 7.017685 8.931497 39 H 9.437567 7.383392 9.494113 5.012728 8.081813 40 H 7.130701 6.480474 7.591342 2.756661 5.632995 41 H 3.363420 5.278913 4.253241 3.182828 4.521331 42 H 3.383811 7.967559 4.847929 6.933365 6.052489 43 H 2.132504 7.986110 4.103012 6.554082 4.562786 44 H 2.800207 5.158834 2.677565 3.644843 2.561071 45 H 4.099031 4.602615 3.783850 2.559411 3.028848 46 H 4.242165 7.415416 6.259517 2.653502 3.060122 47 H 4.428739 8.596354 6.840295 3.881569 2.514094 48 H 3.069377 7.887899 5.750517 3.754523 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317048 0.000000 38 H 4.708598 2.455946 0.000000 39 H 6.282691 4.951729 4.298252 0.000000 40 H 4.744370 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814923 10.099446 7.351530 5.456633 42 H 11.091048 12.233233 13.909925 11.582897 9.502777 43 H 9.723358 11.144984 13.113387 11.541181 9.239260 44 H 6.056156 7.087136 9.032608 8.286816 6.107872 45 H 4.864708 5.513064 7.318772 6.656121 4.598895 46 H 5.798923 6.885436 8.468949 6.399566 4.061858 47 H 5.351704 6.963073 8.869700 7.555504 5.164489 48 H 6.691910 8.110856 9.929634 8.105653 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974882 4.514109 0.000000 45 H 4.571363 7.187003 6.069618 1.770110 0.000000 46 H 3.490859 6.387173 6.050626 4.763285 4.411682 47 H 4.893550 6.870057 5.983104 4.908916 4.829179 48 H 3.557997 5.131494 4.544771 4.417729 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494315958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2042 60. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000233 0.000000741 0.000000318 2 9 0.000000321 0.000001145 0.000000680 3 9 -0.000000388 0.000000390 -0.000000077 4 8 -0.000000128 -0.000000025 -0.000000159 5 7 0.000000707 -0.000000124 0.000000480 6 7 0.000000713 -0.000000695 0.000000103 7 7 0.000001101 -0.000000488 0.000000487 8 7 -0.000000278 0.000000092 -0.000000054 9 7 -0.000000500 -0.000002111 -0.000001156 10 6 0.000000924 -0.000000730 0.000000243 11 6 0.000000867 -0.000000235 0.000000522 12 6 0.000000608 0.000000270 0.000000388 13 6 -0.000000013 0.000000263 0.000000169 14 6 -0.000000131 0.000000736 0.000000070 15 6 -0.000000644 0.000000823 -0.000000064 16 6 0.000000187 0.000000311 0.000000307 17 6 -0.000000049 0.000000219 0.000000077 18 6 -0.000000088 0.000000006 -0.000000331 19 6 -0.000000369 -0.000001803 -0.000000938 20 6 -0.000000254 -0.000000516 -0.000000366 21 6 -0.000000100 -0.000000683 -0.000000353 22 6 -0.000000227 -0.000001103 -0.000000549 23 6 -0.000000300 -0.000001377 -0.000000749 24 6 -0.000000490 -0.000001131 -0.000000792 25 6 -0.000000497 -0.000000713 -0.000000575 26 6 0.000000071 0.000000563 0.000000238 27 6 -0.000000161 0.000000360 0.000000025 28 6 -0.000000267 0.000000599 0.000000095 29 6 -0.000000002 0.000000941 0.000000379 30 6 0.000000151 0.000001134 0.000000520 31 6 0.000000163 0.000000959 0.000000430 32 1 0.000001017 -0.000001172 0.000000166 33 1 0.000000941 0.000000230 0.000000671 34 1 -0.000000198 -0.000000159 -0.000000102 35 1 -0.000000033 0.000000971 0.000000363 36 1 -0.000000073 0.000000251 0.000000089 37 1 0.000000052 -0.000000533 -0.000000153 38 1 -0.000000066 -0.000001268 -0.000000508 39 1 -0.000000631 -0.000001332 -0.000000950 40 1 -0.000000519 -0.000000591 -0.000000573 41 1 -0.000000312 0.000000073 -0.000000154 42 1 -0.000000071 0.000001099 0.000000403 43 1 0.000000273 0.000001441 0.000000745 44 1 0.000000641 0.000000475 0.000000580 45 1 0.000000510 0.000000027 0.000000359 46 1 -0.000000778 0.000000573 -0.000000248 47 1 -0.000000788 0.000001061 -0.000000051 48 1 -0.000000660 0.000001032 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000064 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= 5.87D-11 DEPred=-1.92D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00278 0.00335 0.00461 0.00556 0.00847 Eigenvalues --- 0.00873 0.01088 0.01341 0.01646 0.01670 Eigenvalues --- 0.01856 0.01988 0.02126 0.02129 0.02169 Eigenvalues --- 0.02180 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02405 0.02481 Eigenvalues --- 0.02534 0.02967 0.03088 0.03440 0.04390 Eigenvalues --- 0.04899 0.05130 0.05252 0.05502 0.05565 Eigenvalues --- 0.05623 0.05994 0.06765 0.07246 0.07380 Eigenvalues --- 0.07633 0.08516 0.08579 0.09630 0.12854 Eigenvalues --- 0.15307 0.15665 0.15848 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16037 0.16090 0.16304 0.17530 0.17869 Eigenvalues --- 0.19206 0.19738 0.21531 0.22021 0.22187 Eigenvalues --- 0.22891 0.23101 0.23472 0.23518 0.23720 Eigenvalues --- 0.24173 0.24619 0.24978 0.25006 0.25095 Eigenvalues --- 0.25334 0.25774 0.25963 0.26705 0.28022 Eigenvalues --- 0.28458 0.29590 0.29778 0.30637 0.31598 Eigenvalues --- 0.33191 0.33669 0.34470 0.34584 0.34713 Eigenvalues --- 0.34761 0.35054 0.35134 0.35343 0.35511 Eigenvalues --- 0.35542 0.35577 0.35607 0.35636 0.35734 Eigenvalues --- 0.35974 0.36048 0.36127 0.36630 0.37915 Eigenvalues --- 0.39814 0.40720 0.41182 0.42818 0.42942 Eigenvalues --- 0.43615 0.45477 0.46118 0.46334 0.47089 Eigenvalues --- 0.47199 0.47460 0.47671 0.48093 0.48367 Eigenvalues --- 0.48718 0.50119 0.51117 0.51442 0.52422 Eigenvalues --- 0.52884 0.53974 0.55813 0.56125 0.60226 Eigenvalues --- 0.66818 0.69146 1.30902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.90065479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77538950D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15740 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 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0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27171 0.00000 0.00000 -0.00001 -0.00001 1.27170 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83567 D7 -2.93453 0.00000 0.00000 -0.00001 -0.00001 -2.93453 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 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0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.656778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978122 7.926455 6.673802 2 9 0 -1.988856 10.819386 2.821659 3 9 0 2.368167 9.375489 -0.054380 4 8 0 1.084421 8.418282 4.470442 5 7 0 1.125767 11.197768 5.089106 6 7 0 2.143728 10.918709 5.934773 7 7 0 2.701413 12.623966 4.566414 8 7 0 -0.492433 7.381497 6.490006 9 7 0 3.769459 4.254628 11.989862 10 6 0 3.060343 11.797211 5.582702 11 6 0 1.479431 12.213733 4.284222 12 6 0 -0.101786 10.427968 5.116083 13 6 0 -0.055049 9.191348 4.179926 14 6 0 -1.351266 8.339409 4.374020 15 6 0 -1.369220 7.118132 3.444045 16 6 0 -1.478478 7.879644 5.803463 17 6 0 -2.193896 7.228589 8.034232 18 6 0 -0.874594 7.012634 7.765505 19 6 0 2.985448 4.722387 11.278433 20 6 0 0.120967 6.429657 8.682225 21 6 0 -0.114459 6.371245 10.060160 22 6 0 0.818252 5.809930 10.914100 23 6 0 2.013887 5.301691 10.397121 24 6 0 2.264356 5.361627 9.023619 25 6 0 1.322385 5.922121 8.177876 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179247 9.294627 1.966540 28 6 0 1.283843 9.733950 0.658685 29 6 0 0.321201 10.524498 0.058038 30 6 0 -0.790603 10.885530 0.808419 31 6 0 -0.892530 10.445712 2.114771 32 1 0 4.019134 11.848654 6.079467 33 1 0 0.823848 12.619192 3.527240 34 1 0 0.912127 7.972871 5.323133 35 1 0 -2.207680 8.975043 4.140847 36 1 0 -2.744165 7.002780 8.934840 37 1 0 -1.027518 6.782035 10.475312 38 1 0 0.628938 5.770762 11.980354 39 1 0 3.191574 4.967369 8.624400 40 1 0 1.511085 5.963204 7.112413 41 1 0 1.954133 8.677056 2.399309 42 1 0 0.441641 10.846925 -0.968926 43 1 0 -1.578959 11.502550 0.394457 44 1 0 -0.929826 11.080974 4.841714 45 1 0 -0.239764 10.104721 6.147101 46 1 0 -0.487236 6.499172 3.616938 47 1 0 -2.260330 6.514483 3.627481 48 1 0 -1.377464 7.428131 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647681 4.234244 4.799820 0.000000 5 N 5.482213 3.871094 5.596402 2.847806 0.000000 6 N 5.977716 5.174900 6.188850 3.085211 1.352505 7 N 7.665821 5.319709 5.658215 4.506845 2.188586 8 N 2.551354 5.245487 7.415392 2.764061 4.375503 9 N 9.341983 12.661365 13.162470 9.004838 10.139859 10 C 7.255089 5.837286 6.174184 4.069220 2.084599 11 C 6.630280 4.014014 5.260128 3.820492 1.343540 12 C 4.117932 2.996435 5.825983 2.421318 1.449209 13 C 4.045211 2.869670 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438870 3.849319 15 C 3.697740 3.804023 5.594882 2.960445 5.057135 16 C 1.734535 4.218260 7.165791 2.938627 4.278124 17 C 1.718370 6.332991 9.531383 4.986315 5.953849 18 C 2.540022 6.338340 8.789152 4.083016 5.355362 19 C 8.187359 11.551369 12.266420 7.976357 9.148593 20 C 3.984786 7.620191 9.489790 4.756258 6.054339 21 C 4.699645 8.700299 10.839411 6.072282 7.038811 22 C 6.072253 9.922807 11.637139 6.956656 7.940650 23 C 6.758154 10.190904 11.222978 6.760367 7.982951 24 C 6.291546 9.291998 9.926325 5.609527 7.130029 25 C 4.977343 7.977254 8.988296 4.475769 6.116504 26 C 5.273665 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654525 3.657215 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924166 2.343784 3.605895 4.797233 4.700452 31 C 5.610803 1.356928 4.059894 3.683476 3.672299 32 H 8.043536 6.911487 6.816621 4.792594 3.126666 33 H 6.810110 3.412983 5.072922 4.313371 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240428 35 H 2.847626 2.278100 6.220825 3.355078 4.117229 36 H 2.453610 7.246237 10.609984 6.049178 6.882149 37 H 4.423351 8.706479 11.363587 6.572370 7.290168 38 H 6.768853 10.780683 12.682815 7.975938 8.785700 39 H 7.115206 9.734205 9.768866 5.796918 7.455450 40 H 4.919320 7.364961 7.983809 3.631729 5.625203 41 H 6.569766 4.507229 2.584536 2.261184 3.778252 42 H 8.867650 4.502956 2.590950 5.991511 6.106626 43 H 7.360454 2.554612 4.506179 5.763676 5.426617 44 H 4.183665 2.295778 6.144687 3.359310 2.073718 45 H 3.538483 3.824739 6.766938 2.721897 2.044207 46 H 4.193574 4.642368 5.468556 2.623272 5.181299 47 H 3.433505 4.388078 6.569965 3.939847 5.961138 48 H 4.592880 3.471895 4.882130 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433067 0.000000 9 N 9.149703 11.238066 7.628200 0.000000 10 C 1.317537 1.358380 5.739682 9.921950 0.000000 11 C 2.200613 1.319532 5.666060 11.312315 2.087780 12 C 2.439961 3.603119 3.364708 10.017260 3.477301 13 C 3.301194 4.419312 2.967042 9.999658 4.296972 14 C 4.615595 5.900733 2.476406 10.045312 5.734074 15 C 5.743597 6.938586 3.180566 10.374809 6.788863 16 C 4.730067 6.442855 1.300684 8.885557 5.999747 17 C 6.069571 8.068452 2.302822 7.749391 7.381689 18 C 5.264908 7.383025 1.381667 6.857041 6.568145 19 C 8.225424 10.371443 6.488108 1.157412 9.082956 20 C 5.638407 7.871980 2.467404 5.383559 6.859855 21 C 6.541991 8.786746 3.729540 4.825831 7.718037 22 C 7.256046 9.501079 4.874456 3.505118 8.324561 23 C 7.174977 9.385390 5.086529 2.591370 8.152636 24 C 6.358983 8.532248 4.254286 3.505622 7.340997 25 C 5.538231 7.736867 2.876151 4.827002 6.653729 26 C 4.022533 4.375436 4.426659 11.337055 4.657479 27 C 4.394853 4.490081 5.188095 11.514242 4.783103 28 C 5.475415 5.062810 6.534027 12.829530 5.626629 29 C 6.165470 5.513495 7.204906 13.912950 6.296397 30 C 5.906852 5.416536 6.681885 13.776345 6.201188 31 C 4.902551 4.865365 5.356508 12.553130 5.429393 32 H 2.098305 2.151006 6.362254 9.626231 1.081065 33 H 3.229542 2.145963 6.159872 12.257998 3.146822 34 H 3.250985 5.040521 1.919403 8.150764 4.394062 35 H 5.092225 6.131472 3.316626 10.936889 6.147816 36 H 6.944522 8.962991 3.345285 7.701480 8.241099 37 H 6.912695 9.107588 4.065505 5.629622 8.111734 38 H 8.083624 10.306700 5.830596 3.487353 9.119197 39 H 6.614417 8.679343 4.894441 3.488307 7.477693 40 H 5.132650 7.229436 2.532396 5.639946 6.227026 41 H 4.190520 4.564304 4.939429 10.715968 4.592718 42 H 7.110789 6.237342 8.277522 14.915192 7.119303 43 H 6.700327 6.081479 7.437698 14.683030 6.966193 44 H 3.266166 3.955062 4.073612 10.944327 4.121105 45 H 2.527586 4.182785 2.756334 9.188869 3.751503 46 H 5.641509 6.970085 3.005502 9.657291 6.672238 47 H 6.642027 7.926302 3.474367 10.554370 7.748527 48 H 6.090405 6.952466 4.187067 11.338845 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976866 2.526379 1.506942 2.481671 17 C 7.239307 4.809215 4.825222 3.916772 4.664988 18 C 6.686717 4.391033 4.274907 3.672835 4.350954 19 C 10.358925 8.947582 8.922166 8.919689 9.277950 20 C 7.392117 5.362227 5.284754 4.937130 5.489370 21 C 8.368787 6.395393 6.521784 6.142926 6.775341 22 C 9.241273 7.469254 7.585891 7.340144 7.892918 23 C 9.242808 7.657947 7.619937 7.538549 7.942930 24 C 8.368353 6.821677 6.596041 6.599899 6.886205 25 C 7.400648 5.630764 5.344977 5.240325 5.575332 26 C 3.313267 2.515617 1.525463 2.537335 2.997963 27 C 3.739376 3.584011 2.536381 3.621036 3.662627 28 C 4.396828 4.719114 3.806072 4.763639 4.651825 29 C 4.696343 5.076619 4.348426 5.118541 5.091747 30 C 4.358713 4.386320 3.844262 4.417079 4.634070 31 C 3.668598 3.103783 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638113 7.639218 33 H 1.080374 2.860538 3.598412 4.874905 5.922679 34 H 4.402962 2.664281 1.930554 2.481554 3.076702 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162171 5.770354 5.884759 4.952557 5.661502 37 H 8.609165 6.547606 6.810461 6.305235 7.047584 38 H 10.073016 8.327168 8.544877 8.268945 8.869983 39 H 8.618490 7.278231 6.938005 7.076282 7.229294 40 H 6.860669 5.149836 4.633915 4.619329 4.804887 41 H 4.035631 3.830582 2.733478 3.865119 3.816594 42 H 5.526367 6.123576 5.431235 6.168406 6.054538 43 H 4.998980 5.062660 4.689748 5.088637 5.344820 44 H 2.720010 1.089653 2.184922 2.812922 4.225004 45 H 3.297556 1.089277 2.176728 2.737805 4.183527 46 H 6.080234 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884079 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433957 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161077 3.753894 2.487164 3.717337 1.398343 26 C 3.869690 6.254435 5.761812 10.288136 6.767202 27 C 4.877260 7.243169 6.561536 10.529914 7.377563 28 C 6.126795 8.530545 7.910203 11.865508 8.754875 29 C 6.576018 8.989349 8.553839 12.909685 9.549053 30 C 5.870178 8.219174 7.962878 12.722582 9.092997 31 C 4.531499 6.861738 6.611894 11.479018 7.764491 32 H 6.786233 7.985478 7.083670 8.881522 7.164886 33 H 5.739792 7.647114 7.230566 11.274441 8.085682 34 H 2.440164 4.189439 3.174840 7.094357 3.780337 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820195 2.742028 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644114 2.673000 3.401445 39 H 6.184530 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590108 2.148096 41 H 4.899689 7.145387 6.290314 9.774552 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618843 43 H 6.510983 8.775595 8.659551 13.611222 9.864639 44 H 3.387402 5.160515 5.010288 9.858618 6.122781 45 H 2.569721 3.956265 3.547286 8.105682 4.479183 46 H 2.769324 4.791370 4.198130 8.597383 5.102144 47 H 2.685117 4.464730 4.392228 9.448114 5.588221 48 H 3.436938 5.698740 5.407187 10.257754 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031670 9.070635 9.025598 7.925010 6.718409 27 C 8.702099 9.608968 9.365621 8.151583 7.069298 28 C 10.082200 10.990371 10.724506 9.489506 8.430288 29 C 10.838900 11.846024 11.706389 10.526762 9.387013 30 C 10.316523 11.422562 11.444983 10.360298 9.132855 31 C 8.963028 10.091850 10.173767 9.140351 7.882256 32 H 7.933128 8.371709 8.094806 7.336811 6.841022 33 H 9.088250 10.046481 10.107288 9.217238 8.168703 34 H 5.104754 5.995502 5.839044 4.726596 3.538848 35 H 6.797028 8.065430 8.393813 7.543032 6.170842 36 H 2.929255 4.246313 5.260326 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263442 9.056064 8.681109 7.414161 6.432776 42 H 11.915608 12.911990 12.743964 11.543905 10.425613 43 H 11.040873 12.198993 12.304978 11.266962 10.007028 44 H 7.076619 8.228824 8.539795 7.771875 6.543408 45 H 5.409859 6.502992 6.797846 6.086206 4.904946 46 H 6.455264 7.444993 7.325329 6.172314 4.940634 47 H 6.782672 7.941592 8.097396 7.135836 5.821755 48 H 7.837334 8.942424 8.944942 7.838025 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612859 6.429516 7.189278 7.200356 33 H 3.166053 3.689827 4.094488 4.083597 3.606109 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.308990 8.318830 9.600983 10.029784 9.215794 37 H 8.331411 9.142326 10.508204 11.150994 10.504457 38 H 10.045913 10.630001 12.013157 12.838782 12.368834 39 H 8.148954 8.191564 9.476938 10.606756 10.581679 40 H 5.904855 6.139096 7.478019 8.484423 8.322704 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975770 4.040427 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319637 3.649048 4.727766 5.433469 5.217274 47 H 4.007838 4.724258 5.633815 5.956966 5.404929 48 H 2.671947 3.194773 3.927328 4.236447 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434559 5.024662 4.982100 0.000000 35 H 2.827980 7.126648 4.779801 3.483582 0.000000 36 H 7.861022 8.796469 8.574201 5.230103 5.211526 37 H 9.129041 8.394211 9.261514 5.632518 6.806431 38 H 11.022692 9.124399 10.880905 7.017697 8.931499 39 H 9.437553 7.383334 9.494080 5.012712 8.081809 40 H 7.130685 6.480417 7.591306 2.756635 5.632991 41 H 3.363420 5.278904 4.253258 3.182828 4.521331 42 H 3.383811 7.967545 4.847940 6.933365 6.052490 43 H 2.132504 7.986100 4.103012 6.554082 4.562787 44 H 2.800209 5.158834 2.677560 3.644840 2.561069 45 H 4.099032 4.602618 3.783848 2.559406 3.028848 46 H 4.242163 7.415415 6.259523 2.653508 3.060121 47 H 4.428738 8.596353 6.840297 3.881574 2.514094 48 H 3.069375 7.887896 5.750522 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317037 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744377 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814940 10.099460 7.351516 5.456614 42 H 11.091050 12.233248 13.909938 11.582885 9.502762 43 H 9.723362 11.144998 13.113398 11.541167 9.239246 44 H 6.056168 7.087160 9.032622 8.286785 6.107838 45 H 4.864725 5.513094 7.318789 6.656085 4.598854 46 H 5.798916 6.885434 8.468951 6.399588 4.061883 47 H 5.351690 6.963060 8.869694 7.555529 5.164517 48 H 6.691903 8.110854 9.929636 8.105670 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490857 6.387169 6.050623 4.763283 4.411683 47 H 4.893549 6.870056 5.983103 4.908914 4.829180 48 H 3.557999 5.131492 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492659714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3546. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3546. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3405 3293. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000107 0.000000730 0.000000235 2 9 0.000000382 0.000001111 0.000000663 3 9 -0.000000371 0.000000395 -0.000000086 4 8 -0.000000153 -0.000000054 -0.000000049 5 7 0.000000756 -0.000000196 0.000000301 6 7 0.000000723 -0.000000492 0.000000316 7 7 0.000001051 -0.000000539 0.000000422 8 7 -0.000000159 0.000000002 -0.000000107 9 7 -0.000000549 -0.000002081 -0.000001222 10 6 0.000000971 -0.000000855 0.000000296 11 6 0.000000929 -0.000000037 0.000000513 12 6 0.000000415 0.000000119 0.000000381 13 6 0.000000096 0.000000393 0.000000146 14 6 -0.000000215 0.000000626 0.000000217 15 6 -0.000000613 0.000000852 -0.000000049 16 6 -0.000000395 0.000000557 -0.000000084 17 6 -0.000000061 0.000000299 0.000000040 18 6 -0.000000217 -0.000000120 0.000000035 19 6 -0.000000141 -0.000001955 -0.000000698 20 6 -0.000000209 -0.000000499 -0.000000326 21 6 -0.000000099 -0.000000659 -0.000000373 22 6 -0.000000262 -0.000001006 -0.000000458 23 6 -0.000000486 -0.000001273 -0.000000842 24 6 -0.000000484 -0.000001210 -0.000000961 25 6 -0.000000445 -0.000000769 -0.000000576 26 6 -0.000000045 0.000000553 0.000000217 27 6 -0.000000192 0.000000395 0.000000058 28 6 -0.000000150 0.000000561 0.000000118 29 6 -0.000000076 0.000000965 0.000000330 30 6 0.000000131 0.000001144 0.000000569 31 6 0.000000177 0.000000915 0.000000514 32 1 0.000001015 -0.000001139 0.000000174 33 1 0.000000952 0.000000172 0.000000656 34 1 -0.000000153 -0.000000127 -0.000000218 35 1 -0.000000013 0.000000944 0.000000371 36 1 -0.000000010 0.000000280 0.000000071 37 1 0.000000116 -0.000000465 -0.000000150 38 1 -0.000000006 -0.000001202 -0.000000493 39 1 -0.000000644 -0.000001429 -0.000000945 40 1 -0.000000559 -0.000000670 -0.000000572 41 1 -0.000000295 0.000000086 -0.000000162 42 1 -0.000000067 0.000001106 0.000000391 43 1 0.000000272 0.000001430 0.000000738 44 1 0.000000666 0.000000462 0.000000602 45 1 0.000000537 0.000000056 0.000000332 46 1 -0.000000789 0.000000545 -0.000000275 47 1 -0.000000774 0.000001060 -0.000000066 48 1 -0.000000659 0.000001022 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000626 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 0.000000074 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 102 160 DE= -5.00D-12 DEPred=-1.66D-11 R= 3.02D-01 Trust test= 3.02D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00277 0.00335 0.00463 0.00558 0.00855 Eigenvalues --- 0.00876 0.01096 0.01341 0.01653 0.01671 Eigenvalues --- 0.01856 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02415 0.02482 Eigenvalues --- 0.02536 0.02969 0.03085 0.03440 0.04389 Eigenvalues --- 0.04899 0.05138 0.05251 0.05501 0.05565 Eigenvalues --- 0.05623 0.05995 0.06765 0.07248 0.07380 Eigenvalues --- 0.07657 0.08513 0.08577 0.09628 0.12857 Eigenvalues --- 0.15307 0.15649 0.15847 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16019 Eigenvalues --- 0.16038 0.16091 0.16305 0.17531 0.17872 Eigenvalues --- 0.19204 0.19735 0.21541 0.22021 0.22181 Eigenvalues --- 0.22889 0.23103 0.23470 0.23520 0.23721 Eigenvalues --- 0.24174 0.24620 0.24979 0.25007 0.25090 Eigenvalues --- 0.25337 0.25776 0.25971 0.26689 0.28037 Eigenvalues --- 0.28449 0.29598 0.29780 0.30637 0.31581 Eigenvalues --- 0.33190 0.33673 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35058 0.35128 0.35350 0.35510 Eigenvalues --- 0.35542 0.35575 0.35607 0.35630 0.35736 Eigenvalues --- 0.35977 0.36046 0.36127 0.36624 0.37916 Eigenvalues --- 0.39832 0.40726 0.41279 0.42824 0.42887 Eigenvalues --- 0.43612 0.45477 0.46120 0.46321 0.47089 Eigenvalues --- 0.47201 0.47460 0.47615 0.48092 0.48366 Eigenvalues --- 0.48718 0.50106 0.51123 0.51440 0.52397 Eigenvalues --- 0.52884 0.53968 0.55809 0.56091 0.60224 Eigenvalues --- 0.66783 0.69116 1.30967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.13256659D-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= 2.76777418D-03 Skip linear search -- no minimum in search direction. 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 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.056433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978116 7.926469 6.673806 2 9 0 -1.988862 10.819376 2.821653 3 9 0 2.368176 9.375500 -0.054375 4 8 0 1.084423 8.418289 4.470446 5 7 0 1.125757 11.197773 5.089110 6 7 0 2.143708 10.918722 5.934791 7 7 0 2.701407 12.623968 4.566424 8 7 0 -0.492433 7.381491 6.490003 9 7 0 3.769459 4.254612 11.989852 10 6 0 3.060326 11.797222 5.582723 11 6 0 1.479428 12.213731 4.284222 12 6 0 -0.101796 10.427971 5.116081 13 6 0 -0.055050 9.191350 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369208 7.118125 3.444045 16 6 0 -1.478478 7.879643 5.803461 17 6 0 -2.193890 7.228605 8.034237 18 6 0 -0.874591 7.012638 7.765505 19 6 0 2.985448 4.722374 11.278425 20 6 0 0.120970 6.429657 8.682223 21 6 0 -0.114441 6.371274 10.060162 22 6 0 0.818270 5.809955 10.914100 23 6 0 2.013888 5.301682 10.397115 24 6 0 2.264340 5.361590 9.023608 25 6 0 1.322370 5.922088 8.177867 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179251 9.294633 1.966543 28 6 0 1.283848 9.733955 0.658687 29 6 0 0.321204 10.524498 0.058038 30 6 0 -0.790604 10.885525 0.808416 31 6 0 -0.892532 10.445707 2.114768 32 1 0 4.019112 11.848671 6.079498 33 1 0 0.823853 12.619183 3.527229 34 1 0 0.912127 7.972874 5.323133 35 1 0 -2.207680 8.975033 4.140840 36 1 0 -2.744156 7.002803 8.934848 37 1 0 -1.027486 6.782091 10.475318 38 1 0 0.628968 5.770811 11.980357 39 1 0 3.191545 4.967305 8.624385 40 1 0 1.511058 5.963149 7.112402 41 1 0 1.954139 8.677066 2.399314 42 1 0 0.441645 10.846926 -0.968927 43 1 0 -1.578962 11.502541 0.394451 44 1 0 -0.929835 11.080974 4.841708 45 1 0 -0.239777 10.104724 6.147098 46 1 0 -0.487223 6.499169 3.616943 47 1 0 -2.260317 6.514473 3.627478 48 1 0 -1.377450 7.428122 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917989 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482195 3.871097 5.596402 2.847803 0.000000 6 N 5.977692 5.174904 6.188863 3.085215 1.352506 7 N 7.665803 5.319718 5.658212 4.506837 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375505 9 N 9.341983 12.661369 13.162465 9.004837 10.139866 10 C 7.255066 5.837293 6.174195 4.069219 2.084599 11 C 6.630266 4.014021 5.260119 3.820483 1.343540 12 C 4.117917 2.996434 5.825982 2.421318 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847138 2.994433 5.875235 2.438871 3.849319 15 C 3.697751 3.804024 5.594883 2.960445 5.057135 16 C 1.734534 4.218258 7.165792 2.938627 4.278121 17 C 1.718371 6.332986 9.531382 4.986310 5.953833 18 C 2.540022 6.338338 8.789151 4.083014 5.355355 19 C 8.187359 11.551372 12.266416 7.976357 9.148599 20 C 3.984786 7.620191 9.489788 4.756256 6.054336 21 C 4.699646 8.700291 10.839401 6.072270 7.038788 22 C 6.072254 9.922802 11.637129 6.956646 7.940632 23 C 6.758154 10.190906 11.222974 6.760366 7.982955 24 C 6.291544 9.292008 9.926330 5.609537 7.130055 25 C 4.977342 7.977263 8.988302 4.475781 6.116529 26 C 5.273661 2.369966 3.620786 2.360646 3.012768 27 C 6.427589 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668661 29 C 7.836049 3.613990 2.350091 4.948532 5.139289 30 C 6.924163 2.343784 3.605895 4.797233 4.700455 31 C 5.610798 1.356928 4.059894 3.683476 3.672302 32 H 8.043512 6.911494 6.816638 4.792595 3.126666 33 H 6.810101 3.412991 5.072899 4.313358 2.133313 34 H 4.118308 4.772391 5.745001 0.977321 3.240429 35 H 2.847626 2.278100 6.220825 3.355078 4.117231 36 H 2.453611 7.246230 10.609984 6.049174 6.882129 37 H 4.423353 8.706463 11.363569 6.572350 7.290126 38 H 6.768855 10.780673 12.682799 7.975923 8.785670 39 H 7.115205 9.734221 9.768879 5.796936 7.455494 40 H 4.919317 7.364978 7.983826 3.631757 5.625251 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106628 43 H 7.360450 2.554612 4.506179 5.763676 5.426621 44 H 4.183652 2.295777 6.144684 3.359310 2.073719 45 H 3.538463 3.824737 6.766938 2.721898 2.044206 46 H 4.193584 4.642369 5.468560 2.623273 5.181298 47 H 3.433523 4.388079 6.569967 3.939847 5.961137 48 H 4.592890 3.471898 4.882130 3.367058 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433066 0.000000 9 N 9.149710 11.238067 7.628200 0.000000 10 C 1.317537 1.358380 5.739681 9.921953 0.000000 11 C 2.200613 1.319532 5.666061 11.312319 2.087780 12 C 2.439961 3.603120 3.364713 10.017270 3.477301 13 C 3.301197 4.419310 2.967044 9.999660 4.296974 14 C 4.615596 5.900733 2.476405 10.045311 5.734074 15 C 5.743599 6.938584 3.180559 10.374798 6.788864 16 C 4.730061 6.442850 1.300684 8.885557 5.999741 17 C 6.069547 8.068433 2.302822 7.749391 7.381665 18 C 5.264896 7.383015 1.381667 6.857042 6.568132 19 C 8.225429 10.371444 6.488108 1.157412 9.082957 20 C 5.638400 7.871973 2.467404 5.383559 6.859845 21 C 6.541957 8.786714 3.729538 4.825831 7.718000 22 C 7.256019 9.501052 4.874454 3.505118 8.324528 23 C 7.174979 9.385388 5.086529 2.591370 8.152634 24 C 6.359014 8.532272 4.254287 3.505622 7.341026 25 C 5.538261 7.736890 2.876153 4.827002 6.653756 26 C 4.022542 4.375437 4.426659 11.337055 4.657486 27 C 4.394865 4.490079 5.188095 11.514240 4.783112 28 C 5.475427 5.062811 6.534026 12.829527 5.626639 29 C 6.165482 5.513500 7.204906 13.912948 6.296409 30 C 5.906861 5.416544 6.681885 13.776346 6.201199 31 C 4.902558 4.865371 5.356508 12.553132 5.429401 32 H 2.098305 2.151006 6.362252 9.626232 1.081065 33 H 3.229542 2.145963 6.159874 12.258003 3.146822 34 H 3.250990 5.040517 1.919402 8.150764 4.394063 35 H 5.092226 6.131475 3.316627 10.936890 6.147819 36 H 6.944493 8.962967 3.345285 7.701480 8.241069 37 H 6.912639 9.107536 4.065501 5.629622 8.111673 38 H 8.083582 10.306657 5.830593 3.487354 9.119148 39 H 6.614472 8.679389 4.894444 3.488307 7.477747 40 H 5.132710 7.229484 2.532400 5.639946 6.227083 41 H 4.190531 4.564297 4.939429 10.715965 4.592724 42 H 7.110801 6.237347 8.277522 14.915190 7.119316 43 H 6.700335 6.081489 7.437698 14.683032 6.966204 44 H 3.266164 3.955064 4.073619 10.944339 4.121105 45 H 2.527582 4.182785 2.756341 9.188882 3.751500 46 H 5.641512 6.970081 3.005494 9.657276 6.672238 47 H 6.642028 7.926301 3.474360 10.554357 7.748527 48 H 6.090409 6.952466 4.187062 11.338833 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391208 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897951 3.918816 2.562575 1.535152 0.000000 16 C 5.462748 2.976864 2.526379 1.506942 2.481672 17 C 7.239293 4.809203 4.825217 3.916772 4.664994 18 C 6.686711 4.391031 4.274905 3.672834 4.350953 19 C 10.358929 8.947591 8.922167 8.919687 9.277940 20 C 7.392113 5.362230 5.284753 4.937129 5.489365 21 C 8.368764 6.395379 6.521774 6.142923 6.775340 22 C 9.241254 7.469244 7.585883 7.340141 7.892915 23 C 9.242810 7.657954 7.619938 7.538548 7.942921 24 C 8.368376 6.821700 6.596052 6.599899 6.886191 25 C 7.400670 5.630787 5.344989 5.240326 5.575319 26 C 3.313264 2.515617 1.525463 2.537335 2.997964 27 C 3.739369 3.584010 2.536381 3.621036 3.662628 28 C 4.396822 4.719113 3.806072 4.763640 4.651827 29 C 4.696341 5.076618 4.348426 5.118541 5.091749 30 C 4.358716 4.386319 3.844262 4.417079 4.634072 31 C 3.668601 3.103782 2.557277 3.122684 3.614830 32 H 3.131499 4.464128 5.221928 6.638114 7.639220 33 H 1.080373 2.860539 3.598405 4.874904 5.922674 34 H 4.402958 2.664284 1.930554 2.481552 3.076696 35 H 4.909632 2.738042 2.163825 1.091717 2.153292 36 H 8.162154 5.770340 5.884753 4.952558 5.661510 37 H 8.609123 6.547576 6.810442 6.305230 7.047588 38 H 10.072984 8.327150 8.544864 8.268941 8.869983 39 H 8.618530 7.278267 6.938023 7.076284 7.229276 40 H 6.860713 5.149876 4.633939 4.619332 4.804867 41 H 4.035620 3.830582 2.733478 3.865120 3.816595 42 H 5.526365 6.123575 5.431235 6.168406 6.054540 43 H 4.998985 5.062659 4.689747 5.088637 5.344822 44 H 2.720014 1.089653 2.184922 2.812924 4.225006 45 H 3.297558 1.089277 2.176729 2.737805 4.183526 46 H 6.080229 4.222730 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717549 3.027127 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933601 3.763200 2.452099 2.418956 25 C 4.161079 3.753892 2.487163 3.717337 1.398343 26 C 3.869689 6.254431 5.761810 10.288137 6.767201 27 C 4.877260 7.243167 6.561534 10.529912 7.377561 28 C 6.126795 8.530544 7.910201 11.865506 8.754873 29 C 6.576017 8.989347 8.553837 12.909684 9.549052 30 C 5.870177 8.219171 7.962876 12.722582 9.092996 31 C 4.531498 6.861734 6.611892 11.479020 7.764491 32 H 6.786227 7.985450 7.083655 8.881521 7.164873 33 H 5.739790 7.647105 7.230562 11.274445 8.085681 34 H 2.440163 4.189434 3.174837 7.094358 3.780335 35 H 2.120360 4.267170 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820193 2.742034 2.723897 4.581600 2.158321 38 H 6.858756 5.066118 4.644115 2.673000 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022164 2.686874 4.590109 2.148096 41 H 4.899689 7.145386 6.290313 9.774548 6.919993 42 H 7.639167 10.054613 9.629358 13.927623 10.618841 43 H 6.510981 8.775591 8.659550 13.611223 9.864638 44 H 3.387403 5.160506 5.010289 9.858629 6.122785 45 H 2.569718 3.956250 3.547284 8.105694 4.479187 46 H 2.769324 4.791375 4.198127 8.597369 5.102136 47 H 2.685119 4.464741 4.392228 9.448103 5.588216 48 H 3.436939 5.698746 5.407186 10.257744 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784333 2.422006 1.397439 0.000000 25 C 2.410234 2.784540 2.405859 1.384465 0.000000 26 C 8.031660 9.070627 9.025598 7.925018 6.718418 27 C 8.702088 9.608958 9.365619 8.151590 7.069307 28 C 10.082190 10.990361 10.724503 9.489513 8.430296 29 C 10.838890 11.846016 11.706387 10.526769 9.387020 30 C 10.316514 11.422554 11.444983 10.360306 9.132863 31 C 8.963019 10.091843 10.173767 9.140360 7.882265 32 H 7.933084 8.371670 8.094801 7.336841 6.841050 33 H 9.088232 10.046466 10.107291 9.217258 8.168723 34 H 5.104743 5.995493 5.839043 4.726606 3.538860 35 H 6.797027 8.065429 8.393814 7.543034 6.170845 36 H 2.929260 4.246317 5.260325 5.271290 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263430 9.056053 8.681106 7.414168 6.432784 42 H 11.915598 12.911981 12.743962 11.543911 10.425620 43 H 11.040864 12.198987 12.304979 11.266970 10.007036 44 H 7.076609 8.228819 8.539805 7.771899 6.543432 45 H 5.409845 6.502985 6.797857 6.086233 4.904974 46 H 6.455261 7.444987 7.325317 6.172295 4.940616 47 H 6.782676 7.941593 8.097386 7.135817 5.821736 48 H 7.837332 8.942420 8.944933 7.838011 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625836 5.612871 6.429532 7.189294 7.200370 33 H 3.166043 3.689808 4.094468 4.083583 3.606104 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989201 5.046323 4.094281 36 H 7.308986 8.318827 9.600981 10.029782 9.215791 37 H 8.331394 9.142309 10.508187 11.150977 10.504441 38 H 10.045900 10.629986 12.013142 12.838768 12.368822 39 H 8.148970 8.191579 9.476951 10.606770 10.581693 40 H 5.904875 6.139116 7.478037 8.484439 8.322720 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920621 4.975767 4.040424 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319639 3.649051 4.727770 5.433473 5.217277 47 H 4.007838 4.724259 5.633817 5.956967 5.404930 48 H 2.671947 3.194773 3.927330 4.236449 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466192 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434559 5.024664 4.982093 0.000000 35 H 2.827979 7.126649 4.779805 3.483581 0.000000 36 H 7.861017 8.796434 8.574191 5.230098 5.211526 37 H 9.129025 8.394142 9.261481 5.632501 6.806428 38 H 11.022680 9.124341 10.880880 7.017684 8.931497 39 H 9.437569 7.383395 9.494114 5.012729 8.081813 40 H 7.130702 6.480478 7.591343 2.756663 5.632996 41 H 3.363420 5.278915 4.253237 3.182828 4.521331 42 H 3.383811 7.967562 4.847927 6.933365 6.052489 43 H 2.132504 7.986113 4.103012 6.554082 4.562786 44 H 2.800207 5.158834 2.677566 3.644843 2.561072 45 H 4.099030 4.602614 3.783851 2.559411 3.028847 46 H 4.242165 7.415416 6.259515 2.653502 3.060122 47 H 4.428739 8.596354 6.840295 3.881569 2.514094 48 H 3.069377 7.887901 5.750516 3.754523 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708598 2.455946 0.000000 39 H 6.282690 4.951730 4.298252 0.000000 40 H 4.744370 4.292328 4.950966 2.470190 0.000000 41 H 8.221334 8.814922 10.099444 7.351531 5.456634 42 H 11.091048 12.233232 13.909924 11.582898 9.502778 43 H 9.723358 11.144983 13.113386 11.541182 9.239261 44 H 6.056157 7.087136 9.032608 8.286820 6.107876 45 H 4.864707 5.513062 7.318772 6.656125 4.598900 46 H 5.798923 6.885437 8.468948 6.399564 4.061857 47 H 5.351704 6.963073 8.869700 7.555502 5.164486 48 H 6.691910 8.110856 9.929634 8.105652 5.719879 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974881 4.514109 0.000000 45 H 4.571363 7.187003 6.069618 1.770110 0.000000 46 H 3.490859 6.387173 6.050626 4.763285 4.411682 47 H 4.893550 6.870057 5.983104 4.908917 4.829179 48 H 3.557998 5.131494 4.544771 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494215935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000005 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2934 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3285 3004. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000206 0.000000740 0.000000315 2 9 0.000000328 0.000001141 0.000000674 3 9 -0.000000382 0.000000388 -0.000000082 4 8 -0.000000126 -0.000000032 -0.000000155 5 7 0.000000694 -0.000000122 0.000000460 6 7 0.000000732 -0.000000696 0.000000128 7 7 0.000001104 -0.000000497 0.000000472 8 7 -0.000000304 0.000000111 -0.000000079 9 7 -0.000000480 -0.000002124 -0.000001137 10 6 0.000000912 -0.000000735 0.000000241 11 6 0.000000875 -0.000000211 0.000000539 12 6 0.000000598 0.000000241 0.000000384 13 6 -0.000000022 0.000000289 0.000000164 14 6 -0.000000136 0.000000731 0.000000086 15 6 -0.000000642 0.000000829 -0.000000057 16 6 0.000000184 0.000000314 0.000000266 17 6 -0.000000068 0.000000222 0.000000087 18 6 -0.000000095 -0.000000002 -0.000000313 19 6 -0.000000451 -0.000001751 -0.000001014 20 6 -0.000000248 -0.000000520 -0.000000354 21 6 -0.000000077 -0.000000696 -0.000000344 22 6 -0.000000156 -0.000001137 -0.000000567 23 6 -0.000000324 -0.000001365 -0.000000758 24 6 -0.000000493 -0.000001137 -0.000000720 25 6 -0.000000478 -0.000000725 -0.000000553 26 6 0.000000064 0.000000562 0.000000246 27 6 -0.000000155 0.000000356 0.000000021 28 6 -0.000000274 0.000000599 0.000000105 29 6 -0.000000003 0.000000944 0.000000374 30 6 0.000000158 0.000001132 0.000000518 31 6 0.000000155 0.000000962 0.000000440 32 1 0.000001015 -0.000001171 0.000000162 33 1 0.000000941 0.000000231 0.000000672 34 1 -0.000000188 -0.000000162 -0.000000103 35 1 -0.000000033 0.000000969 0.000000366 36 1 -0.000000069 0.000000251 0.000000090 37 1 0.000000045 -0.000000529 -0.000000147 38 1 -0.000000062 -0.000001267 -0.000000521 39 1 -0.000000641 -0.000001329 -0.000000944 40 1 -0.000000516 -0.000000590 -0.000000584 41 1 -0.000000310 0.000000072 -0.000000154 42 1 -0.000000072 0.000001098 0.000000405 43 1 0.000000273 0.000001441 0.000000745 44 1 0.000000646 0.000000476 0.000000578 45 1 0.000000515 0.000000033 0.000000359 46 1 -0.000000779 0.000000572 -0.000000250 47 1 -0.000000787 0.000001060 -0.000000052 48 1 -0.000000659 0.000001031 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000063 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= -2.50D-11 DEPred=-2.06D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00277 0.00335 0.00463 0.00558 0.00855 Eigenvalues --- 0.00876 0.01096 0.01341 0.01653 0.01671 Eigenvalues --- 0.01856 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02415 0.02482 Eigenvalues --- 0.02536 0.02969 0.03085 0.03440 0.04389 Eigenvalues --- 0.04899 0.05138 0.05251 0.05501 0.05565 Eigenvalues --- 0.05623 0.05995 0.06765 0.07248 0.07380 Eigenvalues --- 0.07657 0.08513 0.08577 0.09628 0.12857 Eigenvalues --- 0.15307 0.15649 0.15847 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16019 Eigenvalues --- 0.16038 0.16091 0.16305 0.17531 0.17872 Eigenvalues --- 0.19204 0.19735 0.21541 0.22021 0.22181 Eigenvalues --- 0.22889 0.23103 0.23470 0.23520 0.23721 Eigenvalues --- 0.24174 0.24620 0.24979 0.25007 0.25090 Eigenvalues --- 0.25337 0.25776 0.25971 0.26689 0.28037 Eigenvalues --- 0.28449 0.29598 0.29780 0.30637 0.31581 Eigenvalues --- 0.33190 0.33673 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35058 0.35128 0.35350 0.35510 Eigenvalues --- 0.35542 0.35575 0.35607 0.35630 0.35736 Eigenvalues --- 0.35977 0.36046 0.36127 0.36624 0.37916 Eigenvalues --- 0.39832 0.40726 0.41279 0.42824 0.42887 Eigenvalues --- 0.43612 0.45477 0.46120 0.46321 0.47089 Eigenvalues --- 0.47201 0.47460 0.47615 0.48092 0.48366 Eigenvalues --- 0.48718 0.50106 0.51123 0.51440 0.52397 Eigenvalues --- 0.52884 0.53968 0.55809 0.56091 0.60224 Eigenvalues --- 0.66783 0.69116 1.30967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.70803955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76777421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 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1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 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0.01497 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.590031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926457 6.673803 2 9 0 -1.988857 10.819384 2.821658 3 9 0 2.368168 9.375491 -0.054380 4 8 0 1.084421 8.418283 4.470443 5 7 0 1.125766 11.197769 5.089106 6 7 0 2.143725 10.918711 5.934776 7 7 0 2.701413 12.623966 4.566415 8 7 0 -0.492433 7.381496 6.490006 9 7 0 3.769459 4.254625 11.989860 10 6 0 3.060341 11.797213 5.582705 11 6 0 1.479431 12.213732 4.284221 12 6 0 -0.101788 10.427969 5.116083 13 6 0 -0.055049 9.191349 4.179926 14 6 0 -1.351265 8.339408 4.374020 15 6 0 -1.369218 7.118131 3.444045 16 6 0 -1.478478 7.879644 5.803463 17 6 0 -2.193895 7.228591 8.034233 18 6 0 -0.874593 7.012635 7.765505 19 6 0 2.985448 4.722384 11.278432 20 6 0 0.120968 6.429657 8.682225 21 6 0 -0.114457 6.371248 10.060160 22 6 0 0.818254 5.809932 10.914100 23 6 0 2.013887 5.301689 10.397120 24 6 0 2.264354 5.361623 9.023617 25 6 0 1.322383 5.922117 8.177875 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179248 9.294628 1.966540 28 6 0 1.283844 9.733950 0.658685 29 6 0 0.321201 10.524498 0.058038 30 6 0 -0.790603 10.885529 0.808418 31 6 0 -0.892530 10.445711 2.114770 32 1 0 4.019131 11.848657 6.079472 33 1 0 0.823849 12.619190 3.527238 34 1 0 0.912127 7.972872 5.323133 35 1 0 -2.207680 8.975042 4.140847 36 1 0 -2.744163 7.002783 8.934841 37 1 0 -1.027514 6.782041 10.475313 38 1 0 0.628941 5.770767 11.980354 39 1 0 3.191570 4.967361 8.624398 40 1 0 1.511082 5.963198 7.112412 41 1 0 1.954134 8.677058 2.399310 42 1 0 0.441642 10.846925 -0.968927 43 1 0 -1.578960 11.502548 0.394455 44 1 0 -0.929827 11.080974 4.841713 45 1 0 -0.239766 10.104722 6.147100 46 1 0 -0.487234 6.499172 3.616939 47 1 0 -2.260329 6.514482 3.627481 48 1 0 -1.377463 7.428130 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647681 4.234244 4.799820 0.000000 5 N 5.482211 3.871094 5.596402 2.847806 0.000000 6 N 5.977713 5.174901 6.188852 3.085212 1.352505 7 N 7.665819 5.319711 5.658214 4.506844 2.188586 8 N 2.551354 5.245487 7.415392 2.764061 4.375503 9 N 9.341984 12.661367 13.162469 9.004838 10.139861 10 C 7.255085 5.837288 6.174185 4.069220 2.084599 11 C 6.630279 4.014015 5.260126 3.820490 1.343540 12 C 4.117930 2.996435 5.825983 2.421318 1.449209 13 C 4.045210 2.869670 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438870 3.849319 15 C 3.697741 3.804023 5.594882 2.960445 5.057135 16 C 1.734535 4.218260 7.165791 2.938627 4.278124 17 C 1.718370 6.332991 9.531383 4.986314 5.953847 18 C 2.540022 6.338340 8.789152 4.083016 5.355361 19 C 8.187359 11.551370 12.266420 7.976358 9.148594 20 C 3.984786 7.620191 9.489789 4.756257 6.054339 21 C 4.699645 8.700299 10.839410 6.072281 7.038809 22 C 6.072253 9.922807 11.637138 6.956655 7.940649 23 C 6.758154 10.190905 11.222977 6.760367 7.982952 24 C 6.291545 9.292000 9.926326 5.609528 7.130033 25 C 4.977343 7.977255 8.988296 4.475770 6.116507 26 C 5.273665 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654525 3.657215 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924166 2.343784 3.605895 4.797233 4.700453 31 C 5.610803 1.356928 4.059894 3.683476 3.672300 32 H 8.043533 6.911489 6.816624 4.792594 3.126666 33 H 6.810110 3.412984 5.072917 4.313369 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240428 35 H 2.847626 2.278100 6.220826 3.355078 4.117229 36 H 2.453610 7.246236 10.609984 6.049178 6.882146 37 H 4.423351 8.706477 11.363585 6.572368 7.290164 38 H 6.768854 10.780682 12.682813 7.975937 8.785697 39 H 7.115206 9.734207 9.768868 5.796920 7.455456 40 H 4.919320 7.364963 7.983811 3.631732 5.625208 41 H 6.569766 4.507229 2.584536 2.261185 3.778252 42 H 8.867650 4.502956 2.590950 5.991511 6.106626 43 H 7.360454 2.554612 4.506179 5.763676 5.426618 44 H 4.183664 2.295778 6.144686 3.359310 2.073718 45 H 3.538480 3.824739 6.766938 2.721898 2.044206 46 H 4.193575 4.642367 5.468557 2.623272 5.181299 47 H 3.433507 4.388078 6.569966 3.939847 5.961137 48 H 4.592881 3.471895 4.882130 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433066 0.000000 9 N 9.149705 11.238066 7.628201 0.000000 10 C 1.317537 1.358380 5.739682 9.921951 0.000000 11 C 2.200613 1.319532 5.666060 11.312316 2.087780 12 C 2.439961 3.603120 3.364709 10.017263 3.477301 13 C 3.301194 4.419312 2.967043 9.999659 4.296972 14 C 4.615595 5.900733 2.476406 10.045313 5.734073 15 C 5.743598 6.938585 3.180565 10.374808 6.788863 16 C 4.730066 6.442854 1.300684 8.885557 5.999746 17 C 6.069568 8.068449 2.302822 7.749391 7.381686 18 C 5.264907 7.383023 1.381667 6.857042 6.568143 19 C 8.225425 10.371444 6.488108 1.157412 9.082957 20 C 5.638407 7.871979 2.467404 5.383559 6.859854 21 C 6.541987 8.786742 3.729539 4.825831 7.718033 22 C 7.256043 9.501076 4.874456 3.505118 8.324557 23 C 7.174978 9.385390 5.086529 2.591370 8.152636 24 C 6.358987 8.532251 4.254286 3.505622 7.341000 25 C 5.538235 7.736869 2.876151 4.827002 6.653732 26 C 4.022535 4.375436 4.426659 11.337056 4.657480 27 C 4.394855 4.490080 5.188095 11.514242 4.783104 28 C 5.475417 5.062810 6.534027 12.829530 5.626630 29 C 6.165472 5.513496 7.204906 13.912950 6.296399 30 C 5.906854 5.416537 6.681885 13.776346 6.201190 31 C 4.902552 4.865366 5.356508 12.553131 5.429394 32 H 2.098305 2.151006 6.362253 9.626232 1.081065 33 H 3.229542 2.145963 6.159873 12.257999 3.146822 34 H 3.250985 5.040520 1.919403 8.150765 4.394062 35 H 5.092225 6.131472 3.316626 10.936889 6.147817 36 H 6.944518 8.962988 3.345285 7.701480 8.241095 37 H 6.912689 9.107582 4.065504 5.629622 8.111727 38 H 8.083620 10.306695 5.830596 3.487353 9.119192 39 H 6.614424 8.679348 4.894441 3.488307 7.477699 40 H 5.132657 7.229441 2.532396 5.639946 6.227032 41 H 4.190522 4.564302 4.939429 10.715968 4.592719 42 H 7.110791 6.237343 8.277522 14.915192 7.119305 43 H 6.700328 6.081481 7.437698 14.683031 6.966195 44 H 3.266165 3.955062 4.073613 10.944330 4.121105 45 H 2.527585 4.182785 2.756335 9.188872 3.751502 46 H 5.641510 6.970084 3.005501 9.657290 6.672238 47 H 6.642027 7.926302 3.474366 10.554368 7.748527 48 H 6.090406 6.952466 4.187067 11.338844 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976865 2.526379 1.506942 2.481671 17 C 7.239305 4.809213 4.825222 3.916772 4.664989 18 C 6.686717 4.391033 4.274907 3.672835 4.350954 19 C 10.358927 8.947585 8.922167 8.919689 9.277949 20 C 7.392116 5.362228 5.284754 4.937130 5.489370 21 C 8.368785 6.395392 6.521783 6.142926 6.775340 22 C 9.241272 7.469253 7.585891 7.340144 7.892917 23 C 9.242809 7.657949 7.619938 7.538549 7.942929 24 C 8.368356 6.821680 6.596043 6.599899 6.886204 25 C 7.400650 5.630767 5.344978 5.240325 5.575331 26 C 3.313266 2.515617 1.525463 2.537335 2.997963 27 C 3.739375 3.584011 2.536381 3.621036 3.662627 28 C 4.396827 4.719113 3.806072 4.763639 4.651825 29 C 4.696343 5.076619 4.348426 5.118541 5.091748 30 C 4.358714 4.386320 3.844262 4.417079 4.634070 31 C 3.668599 3.103783 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638113 7.639218 33 H 1.080374 2.860539 3.598411 4.874904 5.922678 34 H 4.402961 2.664281 1.930554 2.481554 3.076701 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162169 5.770352 5.884758 4.952557 5.661503 37 H 8.609161 6.547603 6.810459 6.305234 7.047584 38 H 10.073013 8.327167 8.544876 8.268945 8.869983 39 H 8.618494 7.278236 6.938007 7.076282 7.229292 40 H 6.860673 5.149841 4.633918 4.619329 4.804885 41 H 4.035629 3.830582 2.733478 3.865120 3.816594 42 H 5.526367 6.123576 5.431235 6.168406 6.054538 43 H 4.998981 5.062660 4.689748 5.088637 5.344820 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183526 46 H 6.080233 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973047 4.402189 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161078 3.753894 2.487164 3.717337 1.398343 26 C 3.869690 6.254435 5.761812 10.288137 6.767202 27 C 4.877260 7.243169 6.561536 10.529914 7.377563 28 C 6.126795 8.530545 7.910202 11.865508 8.754875 29 C 6.576018 8.989349 8.553839 12.909685 9.549053 30 C 5.870178 8.219174 7.962878 12.722582 9.092997 31 C 4.531499 6.861738 6.611894 11.479019 7.764492 32 H 6.786232 7.985474 7.083668 8.881523 7.164884 33 H 5.739792 7.647113 7.230565 11.274443 8.085682 34 H 2.440164 4.189438 3.174840 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590109 2.148096 41 H 4.899689 7.145387 6.290314 9.774551 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618843 43 H 6.510983 8.775594 8.659551 13.611223 9.864639 44 H 3.387403 5.160514 5.010289 9.858620 6.122782 45 H 2.569721 3.956263 3.547286 8.105685 4.479184 46 H 2.769324 4.791370 4.198130 8.597382 5.102143 47 H 2.685117 4.464732 4.392228 9.448113 5.588220 48 H 3.436938 5.698741 5.407187 10.257753 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070634 9.025599 7.925011 6.718410 27 C 8.702097 9.608967 9.365621 8.151584 7.069299 28 C 10.082199 10.990370 10.724506 9.489507 8.430289 29 C 10.838899 11.846024 11.706389 10.526763 9.387014 30 C 10.316522 11.422561 11.444983 10.360299 9.132856 31 C 8.963027 10.091850 10.173767 9.140352 7.882257 32 H 7.933122 8.371704 8.094805 7.336814 6.841025 33 H 9.088249 10.046480 10.107289 9.217240 8.168705 34 H 5.104752 5.995501 5.839044 4.726597 3.538850 35 H 6.797028 8.065430 8.393814 7.543032 6.170842 36 H 2.929255 4.246313 5.260326 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263440 9.056063 8.681109 7.414162 6.432777 42 H 11.915607 12.911989 12.743964 11.543906 10.425613 43 H 11.040872 12.198993 12.304979 11.266963 10.007029 44 H 7.076619 8.228825 8.539797 7.771879 6.543412 45 H 5.409858 6.502992 6.797848 6.086210 4.904950 46 H 6.455263 7.444992 7.325328 6.172311 4.940632 47 H 6.782672 7.941592 8.097395 7.135834 5.821753 48 H 7.837334 8.942424 8.944941 7.838023 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612860 6.429519 7.189280 7.200359 33 H 3.166051 3.689823 4.094484 4.083594 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.308990 8.318829 9.600983 10.029784 9.215794 37 H 8.331410 9.142324 10.508203 11.150992 10.504456 38 H 10.045912 10.630000 12.013156 12.838780 12.368833 39 H 8.148956 8.191566 9.476939 10.606758 10.581680 40 H 5.904858 6.139099 7.478021 8.484425 8.322706 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040427 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319637 3.649048 4.727766 5.433469 5.217274 47 H 4.007838 4.724259 5.633816 5.956966 5.404929 48 H 2.671947 3.194773 3.927329 4.236447 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024662 4.982098 0.000000 35 H 2.827980 7.126648 4.779802 3.483582 0.000000 36 H 7.861022 8.796464 8.574201 5.230102 5.211526 37 H 9.129040 8.394202 9.261511 5.632516 6.806431 38 H 11.022691 9.124392 10.880903 7.017696 8.931499 39 H 9.437555 7.383341 9.494084 5.012715 8.081809 40 H 7.130687 6.480424 7.591310 2.756638 5.632992 41 H 3.363420 5.278906 4.253254 3.182828 4.521332 42 H 3.383811 7.967548 4.847938 6.933365 6.052490 43 H 2.132504 7.986102 4.103012 6.554082 4.562787 44 H 2.800208 5.158834 2.677561 3.644840 2.561069 45 H 4.099032 4.602617 3.783848 2.559407 3.028848 46 H 4.242163 7.415415 6.259521 2.653507 3.060121 47 H 4.428738 8.596353 6.840297 3.881573 2.514094 48 H 3.069375 7.887897 5.750520 3.754528 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708593 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814938 10.099459 7.351518 5.456616 42 H 11.091050 12.233246 13.909936 11.582886 9.502764 43 H 9.723362 11.144997 13.113397 11.541169 9.239248 44 H 6.056167 7.087158 9.032622 8.286790 6.107843 45 H 4.864723 5.513091 7.318788 6.656091 4.598860 46 H 5.798917 6.885434 8.468951 6.399586 4.061880 47 H 5.351692 6.963061 8.869694 7.555526 5.164513 48 H 6.691904 8.110854 9.929636 8.105668 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490857 6.387169 6.050623 4.763284 4.411683 47 H 4.893550 6.870056 5.983103 4.908915 4.829180 48 H 3.557999 5.131492 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492674228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2950 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3448 1082. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000166 0.000000709 0.000000232 2 9 0.000000380 0.000001112 0.000000662 3 9 -0.000000374 0.000000395 -0.000000086 4 8 -0.000000160 -0.000000050 -0.000000051 5 7 0.000000740 -0.000000208 0.000000331 6 7 0.000000732 -0.000000500 0.000000295 7 7 0.000001054 -0.000000527 0.000000445 8 7 -0.000000117 0.000000023 -0.000000198 9 7 -0.000000361 -0.000002192 -0.000001050 10 6 0.000000968 -0.000000852 0.000000285 11 6 0.000000938 -0.000000045 0.000000494 12 6 0.000000416 0.000000133 0.000000382 13 6 0.000000097 0.000000381 0.000000148 14 6 -0.000000211 0.000000618 0.000000243 15 6 -0.000000617 0.000000848 -0.000000050 16 6 -0.000000462 0.000000599 -0.000000108 17 6 -0.000000109 0.000000310 0.000000027 18 6 -0.000000279 -0.000000125 0.000000113 19 6 -0.000000727 -0.000001605 -0.000001232 20 6 -0.000000208 -0.000000493 -0.000000349 21 6 -0.000000081 -0.000000689 -0.000000249 22 6 0.000000028 -0.000001141 -0.000000557 23 6 -0.000000307 -0.000001377 -0.000000683 24 6 -0.000000510 -0.000001234 -0.000000623 25 6 -0.000000334 -0.000000818 -0.000000572 26 6 -0.000000034 0.000000556 0.000000208 27 6 -0.000000208 0.000000396 0.000000071 28 6 -0.000000139 0.000000554 0.000000114 29 6 -0.000000077 0.000000968 0.000000329 30 6 0.000000122 0.000001147 0.000000574 31 6 0.000000190 0.000000907 0.000000517 32 1 0.000001014 -0.000001143 0.000000174 33 1 0.000000947 0.000000176 0.000000655 34 1 -0.000000147 -0.000000121 -0.000000220 35 1 -0.000000004 0.000000936 0.000000375 36 1 -0.000000009 0.000000274 0.000000074 37 1 0.000000084 -0.000000454 -0.000000157 38 1 -0.000000036 -0.000001187 -0.000000551 39 1 -0.000000696 -0.000001393 -0.000000964 40 1 -0.000000566 -0.000000656 -0.000000610 41 1 -0.000000298 0.000000085 -0.000000162 42 1 -0.000000066 0.000001106 0.000000387 43 1 0.000000272 0.000001432 0.000000737 44 1 0.000000670 0.000000460 0.000000606 45 1 0.000000538 0.000000057 0.000000329 46 1 -0.000000791 0.000000547 -0.000000276 47 1 -0.000000770 0.000001061 -0.000000067 48 1 -0.000000659 0.000001020 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002192 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000067 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 102 162 DE= 3.64D-12 DEPred=-1.59D-11 R=-2.29D-01 Trust test=-2.29D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00334 0.00464 0.00558 0.00851 Eigenvalues --- 0.00875 0.01094 0.01342 0.01649 0.01669 Eigenvalues --- 0.01856 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02481 Eigenvalues --- 0.02536 0.02970 0.03085 0.03440 0.04389 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05994 0.06765 0.07247 0.07380 Eigenvalues --- 0.07652 0.08513 0.08577 0.09629 0.12860 Eigenvalues --- 0.15307 0.15657 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16038 0.16089 0.16303 0.17528 0.17871 Eigenvalues --- 0.19205 0.19734 0.21538 0.22021 0.22182 Eigenvalues --- 0.22885 0.23099 0.23473 0.23518 0.23721 Eigenvalues --- 0.24173 0.24622 0.24978 0.25007 0.25095 Eigenvalues --- 0.25334 0.25775 0.25969 0.26685 0.28055 Eigenvalues --- 0.28462 0.29595 0.29781 0.30633 0.31586 Eigenvalues --- 0.33190 0.33675 0.34470 0.34583 0.34713 Eigenvalues --- 0.34761 0.35058 0.35131 0.35345 0.35511 Eigenvalues --- 0.35542 0.35577 0.35607 0.35636 0.35735 Eigenvalues --- 0.35975 0.36050 0.36127 0.36627 0.37916 Eigenvalues --- 0.39792 0.40721 0.41208 0.42827 0.42953 Eigenvalues --- 0.43616 0.45491 0.46119 0.46334 0.47090 Eigenvalues --- 0.47202 0.47461 0.47675 0.48091 0.48373 Eigenvalues --- 0.48722 0.50128 0.51110 0.51452 0.52403 Eigenvalues --- 0.52884 0.53967 0.55819 0.56089 0.60224 Eigenvalues --- 0.66774 0.69115 1.30905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-8.49032006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76411791D-03 Skip linear search -- no minimum in search direction. 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 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15740 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27170 -0.00000 0.00000 0.00001 0.00001 1.27171 D6 -0.83567 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93453 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 -0.00000 0.00000 -0.00001 -0.00001 -1.55882 D15 2.58203 -0.00000 0.00000 -0.00001 -0.00001 2.58202 D16 0.54244 -0.00000 0.00000 -0.00001 -0.00001 0.54244 D17 1.55322 -0.00000 0.00000 -0.00001 -0.00001 1.55321 D18 -0.58912 -0.00000 0.00000 -0.00001 -0.00001 -0.58913 D19 -2.62871 0.00000 0.00000 -0.00001 -0.00001 -2.62871 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01304 -0.00000 0.00000 0.00000 0.00000 0.01304 D29 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0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.514810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926468 6.673806 2 9 0 -1.988862 10.819376 2.821653 3 9 0 2.368176 9.375499 -0.054375 4 8 0 1.084423 8.418289 4.470446 5 7 0 1.125757 11.197773 5.089110 6 7 0 2.143708 10.918721 5.934791 7 7 0 2.701408 12.623967 4.566424 8 7 0 -0.492433 7.381492 6.490003 9 7 0 3.769459 4.254613 11.989852 10 6 0 3.060327 11.797221 5.582723 11 6 0 1.479428 12.213730 4.284222 12 6 0 -0.101796 10.427971 5.116081 13 6 0 -0.055050 9.191350 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369209 7.118126 3.444045 16 6 0 -1.478478 7.879643 5.803461 17 6 0 -2.193891 7.228604 8.034236 18 6 0 -0.874591 7.012638 7.765505 19 6 0 2.985448 4.722375 11.278425 20 6 0 0.120970 6.429657 8.682223 21 6 0 -0.114442 6.371273 10.060161 22 6 0 0.818270 5.809954 10.914100 23 6 0 2.013888 5.301683 10.397115 24 6 0 2.264341 5.361591 9.023608 25 6 0 1.322371 5.922089 8.177868 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179251 9.294633 1.966543 28 6 0 1.283848 9.733955 0.658687 29 6 0 0.321204 10.524498 0.058038 30 6 0 -0.790604 10.885526 0.808416 31 6 0 -0.892532 10.445707 2.114768 32 1 0 4.019112 11.848670 6.079499 33 1 0 0.823854 12.619182 3.527229 34 1 0 0.912127 7.972874 5.323134 35 1 0 -2.207681 8.975034 4.140840 36 1 0 -2.744157 7.002802 8.934847 37 1 0 -1.027487 6.782089 10.475317 38 1 0 0.628967 5.770810 11.980357 39 1 0 3.191546 4.967307 8.624385 40 1 0 1.511059 5.963151 7.112402 41 1 0 1.954138 8.677066 2.399314 42 1 0 0.441645 10.846926 -0.968927 43 1 0 -1.578962 11.502541 0.394451 44 1 0 -0.929835 11.080974 4.841707 45 1 0 -0.239778 10.104724 6.147098 46 1 0 -0.487223 6.499170 3.616942 47 1 0 -2.260317 6.514473 3.627479 48 1 0 -1.377451 7.428122 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917990 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799820 0.000000 5 N 5.482196 3.871098 5.596402 2.847803 0.000000 6 N 5.977693 5.174904 6.188863 3.085215 1.352505 7 N 7.665804 5.319718 5.658212 4.506837 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375504 9 N 9.341983 12.661369 13.162464 9.004837 10.139865 10 C 7.255067 5.837294 6.174195 4.069218 2.084599 11 C 6.630267 4.014022 5.260118 3.820482 1.343540 12 C 4.117917 2.996434 5.825982 2.421318 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847138 2.994433 5.875235 2.438871 3.849319 15 C 3.697750 3.804024 5.594883 2.960445 5.057135 16 C 1.734534 4.218258 7.165792 2.938627 4.278121 17 C 1.718371 6.332986 9.531382 4.986311 5.953833 18 C 2.540022 6.338338 8.789150 4.083014 5.355355 19 C 8.187358 11.551371 12.266415 7.976356 9.148598 20 C 3.984786 7.620191 9.489787 4.756255 6.054336 21 C 4.699646 8.700292 10.839401 6.072270 7.038788 22 C 6.072255 9.922802 11.637128 6.956646 7.940632 23 C 6.758154 10.190906 11.222973 6.760365 7.982954 24 C 6.291544 9.292008 9.926330 5.609536 7.130054 25 C 4.977342 7.977263 8.988302 4.475780 6.116528 26 C 5.273661 2.369966 3.620786 2.360646 3.012768 27 C 6.427589 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139289 30 C 6.924163 2.343783 3.605895 4.797233 4.700456 31 C 5.610798 1.356928 4.059894 3.683476 3.672303 32 H 8.043512 6.911495 6.816639 4.792595 3.126666 33 H 6.810102 3.412991 5.072898 4.313358 2.133313 34 H 4.118308 4.772391 5.745001 0.977321 3.240428 35 H 2.847626 2.278100 6.220825 3.355078 4.117231 36 H 2.453611 7.246231 10.609984 6.049174 6.882129 37 H 4.423353 8.706464 11.363570 6.572351 7.290127 38 H 6.768855 10.780673 12.682799 7.975923 8.785670 39 H 7.115205 9.734220 9.768878 5.796935 7.455492 40 H 4.919317 7.364978 7.983825 3.631756 5.625249 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106628 43 H 7.360450 2.554612 4.506179 5.763676 5.426621 44 H 4.183653 2.295777 6.144684 3.359310 2.073719 45 H 3.538463 3.824737 6.766939 2.721899 2.044206 46 H 4.193584 4.642369 5.468560 2.623273 5.181298 47 H 3.433522 4.388079 6.569967 3.939847 5.961137 48 H 4.592889 3.471897 4.882131 3.367058 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433065 0.000000 9 N 9.149708 11.238065 7.628200 0.000000 10 C 1.317537 1.358380 5.739680 9.921951 0.000000 11 C 2.200613 1.319532 5.666060 11.312318 2.087780 12 C 2.439961 3.603120 3.364713 10.017269 3.477301 13 C 3.301198 4.419310 2.967044 9.999660 4.296974 14 C 4.615595 5.900733 2.476405 10.045310 5.734074 15 C 5.743599 6.938584 3.180560 10.374798 6.788864 16 C 4.730061 6.442850 1.300684 8.885557 5.999741 17 C 6.069547 8.068433 2.302822 7.749391 7.381665 18 C 5.264896 7.383014 1.381667 6.857041 6.568131 19 C 8.225427 10.371441 6.488108 1.157412 9.082955 20 C 5.638400 7.871972 2.467404 5.383558 6.859845 21 C 6.541957 8.786714 3.729538 4.825831 7.718000 22 C 7.256018 9.501051 4.874454 3.505118 8.324528 23 C 7.174977 9.385387 5.086528 2.591370 8.152633 24 C 6.359012 8.532270 4.254287 3.505621 7.341023 25 C 5.538260 7.736888 2.876153 4.827001 6.653754 26 C 4.022542 4.375437 4.426659 11.337055 4.657486 27 C 4.394865 4.490079 5.188095 11.514239 4.783112 28 C 5.475427 5.062811 6.534026 12.829526 5.626640 29 C 6.165482 5.513500 7.204906 13.912948 6.296409 30 C 5.906862 5.416544 6.681885 13.776345 6.201199 31 C 4.902558 4.865371 5.356508 12.553131 5.429402 32 H 2.098305 2.151006 6.362251 9.626230 1.081065 33 H 3.229542 2.145963 6.159874 12.258001 3.146822 34 H 3.250990 5.040516 1.919402 8.150763 4.394062 35 H 5.092226 6.131475 3.316627 10.936889 6.147818 36 H 6.944493 8.962968 3.345285 7.701480 8.241069 37 H 6.912639 9.107536 4.065501 5.629622 8.111673 38 H 8.083582 10.306657 5.830593 3.487353 9.119148 39 H 6.614470 8.679386 4.894443 3.488306 7.477744 40 H 5.132708 7.229482 2.532400 5.639946 6.227080 41 H 4.190532 4.564297 4.939429 10.715964 4.592724 42 H 7.110801 6.237348 8.277522 14.915189 7.119317 43 H 6.700335 6.081490 7.437698 14.683031 6.966205 44 H 3.266164 3.955064 4.073619 10.944339 4.121105 45 H 2.527582 4.182785 2.756341 9.188882 3.751500 46 H 5.641512 6.970081 3.005494 9.657277 6.672238 47 H 6.642028 7.926301 3.474361 10.554357 7.748527 48 H 6.090410 6.952466 4.187062 11.338833 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897951 3.918816 2.562575 1.535152 0.000000 16 C 5.462748 2.976864 2.526379 1.506942 2.481672 17 C 7.239294 4.809204 4.825218 3.916772 4.664994 18 C 6.686711 4.391031 4.274905 3.672834 4.350953 19 C 10.358928 8.947591 8.922167 8.919687 9.277940 20 C 7.392113 5.362230 5.284753 4.937129 5.489366 21 C 8.368764 6.395380 6.521774 6.142923 6.775340 22 C 9.241253 7.469245 7.585884 7.340141 7.892915 23 C 9.242809 7.657954 7.619938 7.538548 7.942921 24 C 8.368374 6.821699 6.596051 6.599899 6.886191 25 C 7.400669 5.630787 5.344988 5.240326 5.575319 26 C 3.313264 2.515617 1.525463 2.537335 2.997964 27 C 3.739368 3.584010 2.536381 3.621036 3.662628 28 C 4.396821 4.719113 3.806072 4.763640 4.651827 29 C 4.696341 5.076618 4.348426 5.118541 5.091749 30 C 4.358716 4.386319 3.844262 4.417079 4.634072 31 C 3.668601 3.103782 2.557277 3.122684 3.614830 32 H 3.131499 4.464128 5.221928 6.638114 7.639219 33 H 1.080373 2.860539 3.598405 4.874904 5.922674 34 H 4.402957 2.664284 1.930554 2.481553 3.076697 35 H 4.909632 2.738042 2.163825 1.091717 2.153292 36 H 8.162155 5.770340 5.884753 4.952558 5.661510 37 H 8.609124 6.547577 6.810443 6.305230 7.047588 38 H 10.072984 8.327151 8.544864 8.268941 8.869983 39 H 8.618528 7.278266 6.938022 7.076284 7.229276 40 H 6.860711 5.149875 4.633938 4.619331 4.804868 41 H 4.035619 3.830582 2.733478 3.865120 3.816595 42 H 5.526365 6.123575 5.431235 6.168406 6.054540 43 H 4.998986 5.062659 4.689747 5.088637 5.344822 44 H 2.720014 1.089653 2.184922 2.812924 4.225007 45 H 3.297558 1.089277 2.176729 2.737804 4.183526 46 H 6.080229 4.222730 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717549 3.027127 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320138 5.196308 4.265683 1.433957 2.792189 24 C 5.542439 4.933602 3.763200 2.452099 2.418956 25 C 4.161079 3.753892 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761810 10.288136 6.767201 27 C 4.877260 7.243167 6.561534 10.529912 7.377561 28 C 6.126795 8.530544 7.910201 11.865505 8.754873 29 C 6.576017 8.989347 8.553837 12.909683 9.549052 30 C 5.870177 8.219171 7.962876 12.722582 9.092996 31 C 4.531498 6.861735 6.611892 11.479019 7.764491 32 H 6.786226 7.985450 7.083654 8.881519 7.164872 33 H 5.739790 7.647106 7.230562 11.274444 8.085681 34 H 2.440163 4.189435 3.174837 7.094357 3.780335 35 H 2.120360 4.267170 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820193 2.742034 2.723897 4.581599 2.158321 38 H 6.858757 5.066118 4.644115 2.672999 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022164 2.686874 4.590108 2.148096 41 H 4.899689 7.145386 6.290312 9.774548 6.919993 42 H 7.639167 10.054613 9.629358 13.927623 10.618841 43 H 6.510981 8.775591 8.659550 13.611223 9.864638 44 H 3.387403 5.160508 5.010290 9.858629 6.122786 45 H 2.569718 3.956251 3.547284 8.105694 4.479187 46 H 2.769324 4.791375 4.198127 8.597369 5.102137 47 H 2.685119 4.464741 4.392228 9.448103 5.588217 48 H 3.436939 5.698746 5.407186 10.257744 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031660 9.070627 9.025598 7.925018 6.718418 27 C 8.702088 9.608958 9.365619 8.151590 7.069306 28 C 10.082190 10.990361 10.724503 9.489512 8.430295 29 C 10.838890 11.846016 11.706387 10.526768 9.387020 30 C 10.316514 11.422554 11.444982 10.360306 9.132863 31 C 8.963020 10.091843 10.173767 9.140359 7.882265 32 H 7.933083 8.371669 8.094799 7.336838 6.841047 33 H 9.088232 10.046466 10.107290 9.217257 8.168722 34 H 5.104743 5.995493 5.839043 4.726605 3.538859 35 H 6.797027 8.065429 8.393814 7.543034 6.170845 36 H 2.929260 4.246317 5.260325 5.271290 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263430 9.056053 8.681105 7.414167 6.432784 42 H 11.915598 12.911981 12.743962 11.543911 10.425619 43 H 11.040865 12.198987 12.304979 11.266970 10.007035 44 H 7.076610 8.228820 8.539805 7.771898 6.543432 45 H 5.409845 6.502985 6.797857 6.086233 4.904974 46 H 6.455261 7.444987 7.325317 6.172295 4.940617 47 H 6.782676 7.941593 8.097386 7.135817 5.821736 48 H 7.837332 8.942420 8.944933 7.838012 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625837 5.612871 6.429532 7.189294 7.200371 33 H 3.166042 3.689807 4.094467 4.083583 3.606104 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989201 5.046323 4.094281 36 H 7.308986 8.318827 9.600982 10.029782 9.215791 37 H 8.331394 9.142309 10.508188 11.150978 10.504442 38 H 10.045900 10.629986 12.013142 12.838768 12.368822 39 H 8.148969 8.191578 9.476951 10.606769 10.581692 40 H 5.904875 6.139115 7.478036 8.484439 8.322720 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920621 4.975767 4.040424 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319639 3.649050 4.727769 5.433473 5.217277 47 H 4.007838 4.724259 5.633817 5.956967 5.404930 48 H 2.671948 3.194773 3.927330 4.236449 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466193 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434559 5.024663 4.982092 0.000000 35 H 2.827979 7.126649 4.779805 3.483581 0.000000 36 H 7.861018 8.796435 8.574192 5.230098 5.211526 37 H 9.129025 8.394142 9.261482 5.632501 6.806428 38 H 11.022680 9.124341 10.880880 7.017684 8.931497 39 H 9.437568 7.383391 9.494112 5.012729 8.081813 40 H 7.130702 6.480475 7.591341 2.756662 5.632996 41 H 3.363420 5.278915 4.253236 3.182828 4.521331 42 H 3.383811 7.967563 4.847926 6.933365 6.052489 43 H 2.132504 7.986114 4.103012 6.554082 4.562786 44 H 2.800206 5.158834 2.677566 3.644843 2.561072 45 H 4.099030 4.602614 3.783851 2.559411 3.028847 46 H 4.242165 7.415416 6.259515 2.653502 3.060122 47 H 4.428739 8.596354 6.840295 3.881569 2.514094 48 H 3.069377 7.887901 5.750516 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317050 0.000000 38 H 4.708598 2.455946 0.000000 39 H 6.282690 4.951729 4.298252 0.000000 40 H 4.744370 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814922 10.099444 7.351530 5.456633 42 H 11.091049 12.233232 13.909924 11.582897 9.502777 43 H 9.723359 11.144984 13.113387 11.541181 9.239261 44 H 6.056158 7.087137 9.032609 8.286819 6.107875 45 H 4.864708 5.513063 7.318773 6.656124 4.598899 46 H 5.798923 6.885437 8.468948 6.399565 4.061857 47 H 5.351703 6.963073 8.869700 7.555502 5.164487 48 H 6.691910 8.110856 9.929634 8.105653 5.719879 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974881 4.514108 0.000000 45 H 4.571363 7.187003 6.069618 1.770110 0.000000 46 H 3.490859 6.387173 6.050626 4.763285 4.411682 47 H 4.893550 6.870057 5.983104 4.908917 4.829179 48 H 3.557998 5.131494 4.544770 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494546692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000005 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3301 3027. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000217 0.000000745 0.000000310 2 9 0.000000331 0.000001140 0.000000676 3 9 -0.000000385 0.000000389 -0.000000079 4 8 -0.000000126 -0.000000033 -0.000000155 5 7 0.000000703 -0.000000113 0.000000434 6 7 0.000000734 -0.000000692 0.000000142 7 7 0.000001088 -0.000000507 0.000000462 8 7 -0.000000287 0.000000102 -0.000000046 9 7 -0.000000513 -0.000002103 -0.000001167 10 6 0.000000920 -0.000000741 0.000000247 11 6 0.000000879 -0.000000190 0.000000548 12 6 0.000000584 0.000000229 0.000000386 13 6 -0.000000011 0.000000296 0.000000171 14 6 -0.000000135 0.000000723 0.000000088 15 6 -0.000000637 0.000000832 -0.000000057 16 6 0.000000165 0.000000306 0.000000286 17 6 -0.000000055 0.000000227 0.000000078 18 6 -0.000000082 -0.000000007 -0.000000339 19 6 -0.000000334 -0.000001823 -0.000000907 20 6 -0.000000251 -0.000000514 -0.000000356 21 6 -0.000000101 -0.000000686 -0.000000359 22 6 -0.000000231 -0.000001102 -0.000000546 23 6 -0.000000323 -0.000001365 -0.000000754 24 6 -0.000000492 -0.000001126 -0.000000811 25 6 -0.000000487 -0.000000717 -0.000000575 26 6 0.000000054 0.000000557 0.000000249 27 6 -0.000000146 0.000000356 0.000000010 28 6 -0.000000271 0.000000600 0.000000103 29 6 -0.000000007 0.000000942 0.000000376 30 6 0.000000165 0.000001132 0.000000516 31 6 0.000000147 0.000000967 0.000000440 32 1 0.000001017 -0.000001170 0.000000162 33 1 0.000000943 0.000000226 0.000000676 34 1 -0.000000197 -0.000000158 -0.000000108 35 1 -0.000000036 0.000000974 0.000000360 36 1 -0.000000068 0.000000253 0.000000091 37 1 0.000000052 -0.000000533 -0.000000152 38 1 -0.000000064 -0.000001269 -0.000000506 39 1 -0.000000629 -0.000001334 -0.000000948 40 1 -0.000000521 -0.000000591 -0.000000570 41 1 -0.000000309 0.000000072 -0.000000154 42 1 -0.000000072 0.000001098 0.000000407 43 1 0.000000274 0.000001440 0.000000746 44 1 0.000000646 0.000000477 0.000000579 45 1 0.000000516 0.000000031 0.000000359 46 1 -0.000000780 0.000000571 -0.000000251 47 1 -0.000000789 0.000001059 -0.000000052 48 1 -0.000000659 0.000001032 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000064 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 163 DE= 2.27D-11 DEPred=-1.51D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00334 0.00464 0.00558 0.00851 Eigenvalues --- 0.00875 0.01094 0.01342 0.01649 0.01669 Eigenvalues --- 0.01856 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02481 Eigenvalues --- 0.02536 0.02970 0.03085 0.03440 0.04389 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05994 0.06765 0.07247 0.07380 Eigenvalues --- 0.07652 0.08513 0.08577 0.09629 0.12860 Eigenvalues --- 0.15307 0.15657 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16012 0.16020 Eigenvalues --- 0.16038 0.16089 0.16303 0.17528 0.17871 Eigenvalues --- 0.19205 0.19734 0.21538 0.22021 0.22182 Eigenvalues --- 0.22885 0.23099 0.23473 0.23518 0.23721 Eigenvalues --- 0.24173 0.24622 0.24978 0.25007 0.25095 Eigenvalues --- 0.25334 0.25775 0.25969 0.26685 0.28055 Eigenvalues --- 0.28462 0.29595 0.29781 0.30633 0.31586 Eigenvalues --- 0.33190 0.33675 0.34470 0.34583 0.34713 Eigenvalues --- 0.34761 0.35058 0.35131 0.35345 0.35511 Eigenvalues --- 0.35542 0.35577 0.35607 0.35636 0.35735 Eigenvalues --- 0.35975 0.36050 0.36127 0.36627 0.37916 Eigenvalues --- 0.39792 0.40721 0.41208 0.42827 0.42953 Eigenvalues --- 0.43616 0.45491 0.46119 0.46334 0.47090 Eigenvalues --- 0.47202 0.47461 0.47675 0.48091 0.48373 Eigenvalues --- 0.48722 0.50128 0.51110 0.51452 0.52403 Eigenvalues --- 0.52884 0.53967 0.55819 0.56089 0.60224 Eigenvalues --- 0.66774 0.69115 1.30905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.74518948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76411794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.603146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926456 6.673802 2 9 0 -1.988857 10.819384 2.821658 3 9 0 2.368168 9.375490 -0.054380 4 8 0 1.084421 8.418283 4.470443 5 7 0 1.125766 11.197769 5.089106 6 7 0 2.143725 10.918710 5.934776 7 7 0 2.701414 12.623965 4.566414 8 7 0 -0.492433 7.381496 6.490006 9 7 0 3.769459 4.254626 11.989860 10 6 0 3.060341 11.797212 5.582705 11 6 0 1.479431 12.213732 4.284221 12 6 0 -0.101788 10.427969 5.116083 13 6 0 -0.055049 9.191349 4.179926 14 6 0 -1.351266 8.339409 4.374020 15 6 0 -1.369219 7.118132 3.444045 16 6 0 -1.478478 7.879644 5.803463 17 6 0 -2.193895 7.228591 8.034233 18 6 0 -0.874593 7.012635 7.765505 19 6 0 2.985448 4.722385 11.278432 20 6 0 0.120968 6.429657 8.682225 21 6 0 -0.114458 6.371247 10.060160 22 6 0 0.818254 5.809931 10.914100 23 6 0 2.013888 5.301690 10.397120 24 6 0 2.264355 5.361624 9.023618 25 6 0 1.322384 5.922118 8.177875 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179248 9.294628 1.966540 28 6 0 1.283843 9.733950 0.658685 29 6 0 0.321201 10.524498 0.058038 30 6 0 -0.790603 10.885529 0.808418 31 6 0 -0.892530 10.445711 2.114770 32 1 0 4.019132 11.848656 6.079472 33 1 0 0.823850 12.619190 3.527238 34 1 0 0.912127 7.972872 5.323133 35 1 0 -2.207680 8.975042 4.140847 36 1 0 -2.744164 7.002782 8.934841 37 1 0 -1.027515 6.782039 10.475313 38 1 0 0.628940 5.770766 11.980354 39 1 0 3.191571 4.967364 8.624398 40 1 0 1.511083 5.963200 7.112412 41 1 0 1.954134 8.677058 2.399310 42 1 0 0.441642 10.846925 -0.968927 43 1 0 -1.578960 11.502548 0.394456 44 1 0 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6.332991 9.531383 4.986314 5.953847 18 C 2.540022 6.338340 8.789152 4.083016 5.355361 19 C 8.187359 11.551369 12.266419 7.976357 9.148594 20 C 3.984786 7.620191 9.489789 4.756257 6.054338 21 C 4.699645 8.700299 10.839410 6.072281 7.038810 22 C 6.072253 9.922807 11.637138 6.956656 7.940649 23 C 6.758154 10.190905 11.222977 6.760367 7.982952 24 C 6.291545 9.292000 9.926325 5.609528 7.130031 25 C 4.977343 7.977255 8.988296 4.475770 6.116506 26 C 5.273665 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654525 3.657215 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924166 2.343784 3.605895 4.797233 4.700453 31 C 5.610803 1.356928 4.059894 3.683476 3.672300 32 H 8.043533 6.911489 6.816624 4.792594 3.126666 33 H 6.810110 3.412984 5.072917 4.313369 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240428 35 H 2.847626 2.278100 6.220826 3.355078 4.117229 36 H 2.453610 7.246237 10.609984 6.049178 6.882147 37 H 4.423351 8.706478 11.363585 6.572369 7.290165 38 H 6.768853 10.780683 12.682814 7.975937 8.785698 39 H 7.115206 9.734207 9.768867 5.796919 7.455454 40 H 4.919320 7.364963 7.983810 3.631731 5.625206 41 H 6.569766 4.507229 2.584536 2.261185 3.778251 42 H 8.867651 4.502956 2.590950 5.991511 6.106626 43 H 7.360454 2.554612 4.506179 5.763676 5.426618 44 H 4.183665 2.295778 6.144686 3.359310 2.073718 45 H 3.538481 3.824739 6.766938 2.721898 2.044206 46 H 4.193575 4.642367 5.468556 2.623272 5.181299 47 H 3.433507 4.388078 6.569966 3.939847 5.961137 48 H 4.592880 3.471895 4.882130 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433066 0.000000 9 N 9.149704 11.238065 7.628200 0.000000 10 C 1.317537 1.358380 5.739681 9.921950 0.000000 11 C 2.200613 1.319532 5.666060 11.312315 2.087780 12 C 2.439961 3.603119 3.364709 10.017262 3.477301 13 C 3.301194 4.419311 2.967043 9.999659 4.296972 14 C 4.615595 5.900733 2.476406 10.045312 5.734073 15 C 5.743598 6.938585 3.180565 10.374808 6.788863 16 C 4.730066 6.442854 1.300684 8.885557 5.999746 17 C 6.069568 8.068450 2.302822 7.749391 7.381686 18 C 5.264907 7.383023 1.381667 6.857041 6.568143 19 C 8.225424 10.371443 6.488108 1.157412 9.082956 20 C 5.638406 7.871979 2.467404 5.383559 6.859853 21 C 6.541988 8.786743 3.729540 4.825831 7.718034 22 C 7.256043 9.501077 4.874456 3.505118 8.324558 23 C 7.174977 9.385390 5.086529 2.591370 8.152636 24 C 6.358986 8.532249 4.254286 3.505622 7.340999 25 C 5.538233 7.736868 2.876151 4.827002 6.653731 26 C 4.022535 4.375435 4.426659 11.337055 4.657480 27 C 4.394855 4.490080 5.188095 11.514242 4.783104 28 C 5.475417 5.062809 6.534027 12.829529 5.626630 29 C 6.165472 5.513495 7.204906 13.912950 6.296399 30 C 5.906854 5.416537 6.681885 13.776346 6.201190 31 C 4.902552 4.865366 5.356508 12.553131 5.429394 32 H 2.098305 2.151006 6.362253 9.626231 1.081065 33 H 3.229542 2.145963 6.159872 12.257998 3.146822 34 H 3.250985 5.040519 1.919403 8.150764 4.394062 35 H 5.092225 6.131472 3.316626 10.936889 6.147816 36 H 6.944519 8.962988 3.345285 7.701480 8.241095 37 H 6.912690 9.107584 4.065505 5.629622 8.111728 38 H 8.083621 10.306696 5.830596 3.487353 9.119193 39 H 6.614422 8.679345 4.894441 3.488307 7.477697 40 H 5.132655 7.229438 2.532396 5.639946 6.227030 41 H 4.190522 4.564301 4.939429 10.715968 4.592718 42 H 7.110791 6.237342 8.277522 14.915192 7.119305 43 H 6.700328 6.081481 7.437698 14.683031 6.966195 44 H 3.266165 3.955062 4.073613 10.944329 4.121105 45 H 2.527585 4.182785 2.756335 9.188871 3.751503 46 H 5.641510 6.970084 3.005502 9.657290 6.672238 47 H 6.642027 7.926302 3.474366 10.554368 7.748526 48 H 6.090406 6.952466 4.187067 11.338844 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976866 2.526379 1.506942 2.481671 17 C 7.239306 4.809214 4.825222 3.916772 4.664989 18 C 6.686717 4.391034 4.274907 3.672835 4.350954 19 C 10.358926 8.947584 8.922166 8.919689 9.277949 20 C 7.392116 5.362228 5.284754 4.937130 5.489370 21 C 8.368786 6.395393 6.521783 6.142926 6.775341 22 C 9.241272 7.469254 7.585891 7.340144 7.892917 23 C 9.242808 7.657949 7.619938 7.538549 7.942929 24 C 8.368355 6.821679 6.596042 6.599899 6.886204 25 C 7.400649 5.630766 5.344978 5.240325 5.575331 26 C 3.313266 2.515617 1.525463 2.537335 2.997963 27 C 3.739374 3.584011 2.536381 3.621036 3.662627 28 C 4.396826 4.719113 3.806072 4.763639 4.651825 29 C 4.696343 5.076619 4.348426 5.118541 5.091748 30 C 4.358714 4.386320 3.844262 4.417079 4.634070 31 C 3.668599 3.103783 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638113 7.639218 33 H 1.080374 2.860539 3.598410 4.874904 5.922678 34 H 4.402961 2.664281 1.930554 2.481554 3.076701 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162170 5.770353 5.884758 4.952557 5.661503 37 H 8.609162 6.547604 6.810459 6.305235 7.047584 38 H 10.073014 8.327168 8.544876 8.268945 8.869983 39 H 8.618492 7.278235 6.938006 7.076282 7.229293 40 H 6.860671 5.149839 4.633917 4.619329 4.804885 41 H 4.035628 3.830582 2.733478 3.865120 3.816594 42 H 5.526367 6.123576 5.431235 6.168406 6.054538 43 H 4.998981 5.062660 4.689748 5.088637 5.344820 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183526 46 H 6.080233 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973047 4.402189 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161077 3.753894 2.487164 3.717337 1.398343 26 C 3.869690 6.254435 5.761812 10.288136 6.767202 27 C 4.877260 7.243169 6.561536 10.529914 7.377563 28 C 6.126795 8.530545 7.910202 11.865508 8.754875 29 C 6.576018 8.989349 8.553839 12.909685 9.549053 30 C 5.870178 8.219174 7.962878 12.722582 9.092997 31 C 4.531500 6.861738 6.611894 11.479019 7.764492 32 H 6.786232 7.985474 7.083668 8.881521 7.164884 33 H 5.739792 7.647114 7.230566 11.274442 8.085682 34 H 2.440164 4.189438 3.174840 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590108 2.148096 41 H 4.899689 7.145387 6.290314 9.774551 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618843 43 H 6.510983 8.775595 8.659551 13.611222 9.864639 44 H 3.387403 5.160515 5.010289 9.858620 6.122782 45 H 2.569721 3.956264 3.547287 8.105684 4.479184 46 H 2.769324 4.791370 4.198130 8.597382 5.102143 47 H 2.685117 4.464731 4.392228 9.448113 5.588220 48 H 3.436938 5.698741 5.407187 10.257754 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070634 9.025598 7.925010 6.718410 27 C 8.702098 9.608967 9.365621 8.151583 7.069299 28 C 10.082200 10.990370 10.724505 9.489507 8.430289 29 C 10.838899 11.846024 11.706389 10.526762 9.387013 30 C 10.316523 11.422562 11.444983 10.360299 9.132856 31 C 8.963028 10.091850 10.173767 9.140352 7.882257 32 H 7.933123 8.371705 8.094804 7.336812 6.841023 33 H 9.088249 10.046480 10.107288 9.217239 8.168704 34 H 5.104753 5.995501 5.839044 4.726597 3.538849 35 H 6.797028 8.065430 8.393813 7.543032 6.170842 36 H 2.929255 4.246314 5.260326 5.271294 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263441 9.056063 8.681108 7.414161 6.432776 42 H 11.915607 12.911989 12.743964 11.543905 10.425613 43 H 11.040872 12.198993 12.304979 11.266963 10.007028 44 H 7.076620 8.228825 8.539797 7.771878 6.543411 45 H 5.409859 6.502993 6.797848 6.086209 4.904950 46 H 6.455263 7.444992 7.325328 6.172312 4.940632 47 H 6.782672 7.941592 8.097395 7.135834 5.821753 48 H 7.837334 8.942424 8.944942 7.838024 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612860 6.429518 7.189280 7.200359 33 H 3.166051 3.689823 4.094483 4.083594 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.308990 8.318830 9.600983 10.029784 9.215794 37 H 8.331410 9.142325 10.508203 11.150993 10.504456 38 H 10.045913 10.630000 12.013156 12.838781 12.368834 39 H 8.148956 8.191565 9.476939 10.606757 10.581680 40 H 5.904857 6.139098 7.478020 8.484424 8.322705 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319637 3.649048 4.727766 5.433469 5.217274 47 H 4.007838 4.724259 5.633816 5.956966 5.404929 48 H 2.671947 3.194773 3.927329 4.236447 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024662 4.982098 0.000000 35 H 2.827980 7.126648 4.779801 3.483582 0.000000 36 H 7.861022 8.796465 8.574201 5.230102 5.211526 37 H 9.129040 8.394204 9.261513 5.632517 6.806431 38 H 11.022691 9.124394 10.880904 7.017696 8.931499 39 H 9.437554 7.383338 9.494082 5.012714 8.081809 40 H 7.130686 6.480421 7.591308 2.756637 5.632991 41 H 3.363420 5.278905 4.253254 3.182828 4.521332 42 H 3.383811 7.967548 4.847937 6.933365 6.052490 43 H 2.132504 7.986102 4.103012 6.554082 4.562787 44 H 2.800208 5.158834 2.677561 3.644840 2.561069 45 H 4.099032 4.602617 3.783848 2.559407 3.028847 46 H 4.242162 7.415415 6.259521 2.653508 3.060121 47 H 4.428738 8.596353 6.840296 3.881573 2.514094 48 H 3.069375 7.887897 5.750520 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814938 10.099459 7.351517 5.456615 42 H 11.091050 12.233247 13.909937 11.582886 9.502763 43 H 9.723362 11.144998 13.113397 11.541168 9.239247 44 H 6.056168 7.087160 9.032622 8.286789 6.107842 45 H 4.864724 5.513093 7.318789 6.656090 4.598859 46 H 5.798916 6.885434 8.468951 6.399586 4.061881 47 H 5.351691 6.963061 8.869694 7.555526 5.164514 48 H 6.691903 8.110854 9.929636 8.105668 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490857 6.387169 6.050623 4.763284 4.411683 47 H 4.893550 6.870056 5.983103 4.908915 4.829180 48 H 3.557999 5.131492 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492914124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2604 447. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000135 0.000000714 0.000000232 2 9 0.000000379 0.000001111 0.000000663 3 9 -0.000000379 0.000000396 -0.000000082 4 8 -0.000000157 -0.000000050 -0.000000046 5 7 0.000000743 -0.000000198 0.000000331 6 7 0.000000725 -0.000000501 0.000000280 7 7 0.000001044 -0.000000517 0.000000448 8 7 -0.000000128 -0.000000004 -0.000000131 9 7 -0.000000535 -0.000002088 -0.000001209 10 6 0.000000976 -0.000000858 0.000000294 11 6 0.000000946 -0.000000061 0.000000489 12 6 0.000000417 0.000000140 0.000000387 13 6 0.000000108 0.000000381 0.000000150 14 6 -0.000000217 0.000000619 0.000000223 15 6 -0.000000616 0.000000849 -0.000000052 16 6 -0.000000446 0.000000598 -0.000000095 17 6 -0.000000073 0.000000298 0.000000035 18 6 -0.000000238 -0.000000119 0.000000074 19 6 -0.000000185 -0.000001929 -0.000000739 20 6 -0.000000209 -0.000000500 -0.000000328 21 6 -0.000000099 -0.000000664 -0.000000355 22 6 -0.000000245 -0.000001018 -0.000000467 23 6 -0.000000473 -0.000001280 -0.000000836 24 6 -0.000000482 -0.000001209 -0.000000933 25 6 -0.000000429 -0.000000774 -0.000000576 26 6 -0.000000041 0.000000556 0.000000208 27 6 -0.000000205 0.000000395 0.000000066 28 6 -0.000000131 0.000000552 0.000000110 29 6 -0.000000081 0.000000968 0.000000331 30 6 0.000000124 0.000001147 0.000000572 31 6 0.000000187 0.000000909 0.000000515 32 1 0.000001017 -0.000001141 0.000000175 33 1 0.000000948 0.000000175 0.000000654 34 1 -0.000000151 -0.000000121 -0.000000220 35 1 -0.000000010 0.000000940 0.000000372 36 1 -0.000000008 0.000000276 0.000000067 37 1 0.000000112 -0.000000469 -0.000000152 38 1 -0.000000011 -0.000001205 -0.000000498 39 1 -0.000000646 -0.000001421 -0.000000946 40 1 -0.000000557 -0.000000665 -0.000000579 41 1 -0.000000298 0.000000085 -0.000000161 42 1 -0.000000066 0.000001106 0.000000388 43 1 0.000000272 0.000001432 0.000000737 44 1 0.000000666 0.000000460 0.000000606 45 1 0.000000536 0.000000053 0.000000329 46 1 -0.000000789 0.000000545 -0.000000275 47 1 -0.000000771 0.000001062 -0.000000066 48 1 -0.000000659 0.000001022 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000066 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 102 164 DE= -3.37D-11 DEPred=-1.60D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00334 0.00464 0.00558 0.00851 Eigenvalues --- 0.00876 0.01094 0.01340 0.01648 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02481 Eigenvalues --- 0.02536 0.02972 0.03085 0.03441 0.04389 Eigenvalues --- 0.04898 0.05132 0.05251 0.05502 0.05565 Eigenvalues --- 0.05623 0.05994 0.06765 0.07247 0.07380 Eigenvalues --- 0.07659 0.08514 0.08579 0.09628 0.12860 Eigenvalues --- 0.15307 0.15653 0.15847 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16039 0.16091 0.16305 0.17529 0.17872 Eigenvalues --- 0.19203 0.19733 0.21539 0.22021 0.22183 Eigenvalues --- 0.22881 0.23102 0.23471 0.23518 0.23721 Eigenvalues --- 0.24174 0.24622 0.24978 0.25007 0.25093 Eigenvalues --- 0.25336 0.25775 0.25970 0.26689 0.28057 Eigenvalues --- 0.28456 0.29597 0.29781 0.30636 0.31584 Eigenvalues --- 0.33190 0.33685 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35061 0.35129 0.35352 0.35511 Eigenvalues --- 0.35542 0.35575 0.35607 0.35632 0.35736 Eigenvalues --- 0.35978 0.36050 0.36128 0.36624 0.37916 Eigenvalues --- 0.39831 0.40728 0.41307 0.42840 0.42897 Eigenvalues --- 0.43613 0.45489 0.46121 0.46337 0.47090 Eigenvalues --- 0.47202 0.47460 0.47632 0.48090 0.48370 Eigenvalues --- 0.48722 0.50111 0.51124 0.51454 0.52394 Eigenvalues --- 0.52884 0.53967 0.55826 0.56091 0.60225 Eigenvalues --- 0.66770 0.69117 1.30977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.87275540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76115413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.616695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926468 6.673805 2 9 0 -1.988862 10.819376 2.821653 3 9 0 2.368175 9.375500 -0.054375 4 8 0 1.084423 8.418289 4.470446 5 7 0 1.125757 11.197772 5.089110 6 7 0 2.143708 10.918721 5.934792 7 7 0 2.701408 12.623967 4.566424 8 7 0 -0.492433 7.381492 6.490003 9 7 0 3.769460 4.254613 11.989852 10 6 0 3.060327 11.797221 5.582724 11 6 0 1.479429 12.213730 4.284222 12 6 0 -0.101796 10.427971 5.116081 13 6 0 -0.055050 9.191350 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369209 7.118126 3.444044 16 6 0 -1.478478 7.879643 5.803461 17 6 0 -2.193891 7.228603 8.034236 18 6 0 -0.874591 7.012638 7.765505 19 6 0 2.985448 4.722375 11.278425 20 6 0 0.120970 6.429657 8.682223 21 6 0 -0.114442 6.371274 10.060161 22 6 0 0.818269 5.809955 10.914100 23 6 0 2.013888 5.301683 10.397115 24 6 0 2.264341 5.361591 9.023608 25 6 0 1.322371 5.922089 8.177868 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179251 9.294633 1.966542 28 6 0 1.283848 9.733955 0.658687 29 6 0 0.321203 10.524498 0.058038 30 6 0 -0.790604 10.885526 0.808416 31 6 0 -0.892532 10.445707 2.114768 32 1 0 4.019112 11.848670 6.079500 33 1 0 0.823855 12.619181 3.527229 34 1 0 0.912127 7.972874 5.323133 35 1 0 -2.207681 8.975034 4.140840 36 1 0 -2.744157 7.002801 8.934847 37 1 0 -1.027487 6.782090 10.475317 38 1 0 0.628967 5.770810 11.980357 39 1 0 3.191546 4.967307 8.624385 40 1 0 1.511059 5.963151 7.112402 41 1 0 1.954138 8.677066 2.399314 42 1 0 0.441645 10.846926 -0.968927 43 1 0 -1.578962 11.502542 0.394451 44 1 0 -0.929835 11.080974 4.841707 45 1 0 -0.239778 10.104724 6.147098 46 1 0 -0.487223 6.499170 3.616942 47 1 0 -2.260318 6.514473 3.627478 48 1 0 -1.377451 7.428123 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917990 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482196 3.871098 5.596403 2.847803 0.000000 6 N 5.977693 5.174905 6.188864 3.085215 1.352505 7 N 7.665804 5.319719 5.658212 4.506837 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375504 9 N 9.341983 12.661369 13.162465 9.004837 10.139865 10 C 7.255067 5.837294 6.174196 4.069218 2.084599 11 C 6.630267 4.014022 5.260118 3.820482 1.343540 12 C 4.117918 2.996434 5.825982 2.421318 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847138 2.994433 5.875235 2.438871 3.849319 15 C 3.697750 3.804024 5.594883 2.960445 5.057135 16 C 1.734534 4.218258 7.165792 2.938627 4.278121 17 C 1.718371 6.332986 9.531382 4.986311 5.953833 18 C 2.540022 6.338338 8.789151 4.083014 5.355355 19 C 8.187359 11.551372 12.266415 7.976356 9.148598 20 C 3.984786 7.620191 9.489787 4.756255 6.054336 21 C 4.699646 8.700292 10.839401 6.072270 7.038788 22 C 6.072254 9.922802 11.637129 6.956646 7.940632 23 C 6.758154 10.190906 11.222974 6.760366 7.982954 24 C 6.291544 9.292008 9.926330 5.609536 7.130053 25 C 4.977342 7.977263 8.988302 4.475780 6.116528 26 C 5.273661 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139290 30 C 6.924163 2.343783 3.605895 4.797233 4.700456 31 C 5.610798 1.356928 4.059894 3.683476 3.672303 32 H 8.043512 6.911495 6.816640 4.792595 3.126666 33 H 6.810103 3.412991 5.072897 4.313357 2.133313 34 H 4.118308 4.772391 5.745001 0.977321 3.240428 35 H 2.847626 2.278100 6.220825 3.355078 4.117231 36 H 2.453611 7.246231 10.609984 6.049174 6.882130 37 H 4.423353 8.706464 11.363570 6.572351 7.290126 38 H 6.768855 10.780673 12.682799 7.975923 8.785670 39 H 7.115205 9.734220 9.768878 5.796935 7.455491 40 H 4.919317 7.364978 7.983825 3.631756 5.625249 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106629 43 H 7.360450 2.554612 4.506179 5.763676 5.426621 44 H 4.183653 2.295777 6.144684 3.359310 2.073719 45 H 3.538463 3.824737 6.766939 2.721899 2.044206 46 H 4.193584 4.642369 5.468560 2.623273 5.181298 47 H 3.433522 4.388079 6.569967 3.939847 5.961137 48 H 4.592889 3.471897 4.882131 3.367058 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433065 0.000000 9 N 9.149708 11.238064 7.628200 0.000000 10 C 1.317537 1.358380 5.739680 9.921950 0.000000 11 C 2.200613 1.319532 5.666060 11.312317 2.087780 12 C 2.439961 3.603120 3.364713 10.017270 3.477301 13 C 3.301198 4.419310 2.967044 9.999660 4.296974 14 C 4.615595 5.900733 2.476405 10.045311 5.734074 15 C 5.743599 6.938584 3.180560 10.374799 6.788864 16 C 4.730060 6.442850 1.300684 8.885557 5.999741 17 C 6.069547 8.068433 2.302822 7.749391 7.381665 18 C 5.264895 7.383014 1.381667 6.857041 6.568131 19 C 8.225427 10.371441 6.488108 1.157412 9.082955 20 C 5.638399 7.871971 2.467404 5.383559 6.859844 21 C 6.541956 8.786713 3.729538 4.825831 7.717999 22 C 7.256017 9.501050 4.874454 3.505118 8.324527 23 C 7.174977 9.385386 5.086528 2.591370 8.152632 24 C 6.359012 8.532269 4.254287 3.505622 7.341022 25 C 5.538259 7.736888 2.876153 4.827002 6.653754 26 C 4.022543 4.375438 4.426659 11.337055 4.657486 27 C 4.394866 4.490079 5.188095 11.514240 4.783112 28 C 5.475428 5.062811 6.534026 12.829527 5.626641 29 C 6.165483 5.513501 7.204906 13.912948 6.296410 30 C 5.906862 5.416545 6.681885 13.776346 6.201200 31 C 4.902559 4.865372 5.356508 12.553131 5.429402 32 H 2.098305 2.151006 6.362250 9.626229 1.081065 33 H 3.229542 2.145963 6.159873 12.258001 3.146822 34 H 3.250989 5.040516 1.919402 8.150764 4.394062 35 H 5.092226 6.131475 3.316627 10.936890 6.147818 36 H 6.944493 8.962968 3.345285 7.701480 8.241069 37 H 6.912638 9.107536 4.065501 5.629622 8.111673 38 H 8.083581 10.306656 5.830593 3.487354 9.119147 39 H 6.614469 8.679385 4.894444 3.488307 7.477743 40 H 5.132707 7.229481 2.532400 5.639946 6.227079 41 H 4.190532 4.564297 4.939429 10.715965 4.592725 42 H 7.110802 6.237348 8.277522 14.915190 7.119317 43 H 6.700336 6.081490 7.437698 14.683031 6.966205 44 H 3.266164 3.955064 4.073619 10.944339 4.121105 45 H 2.527582 4.182785 2.756341 9.188882 3.751500 46 H 5.641512 6.970081 3.005494 9.657277 6.672238 47 H 6.642028 7.926301 3.474361 10.554358 7.748527 48 H 6.090410 6.952466 4.187062 11.338834 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897951 3.918816 2.562575 1.535152 0.000000 16 C 5.462748 2.976864 2.526379 1.506942 2.481672 17 C 7.239294 4.809204 4.825218 3.916772 4.664994 18 C 6.686711 4.391031 4.274905 3.672834 4.350953 19 C 10.358927 8.947591 8.922167 8.919687 9.277941 20 C 7.392113 5.362230 5.284753 4.937129 5.489366 21 C 8.368763 6.395380 6.521774 6.142923 6.775340 22 C 9.241253 7.469245 7.585884 7.340141 7.892915 23 C 9.242808 7.657954 7.619938 7.538548 7.942921 24 C 8.368374 6.821699 6.596051 6.599899 6.886192 25 C 7.400668 5.630787 5.344988 5.240326 5.575320 26 C 3.313264 2.515617 1.525463 2.537335 2.997964 27 C 3.739368 3.584010 2.536381 3.621036 3.662628 28 C 4.396821 4.719113 3.806072 4.763640 4.651827 29 C 4.696341 5.076618 4.348426 5.118541 5.091749 30 C 4.358716 4.386319 3.844262 4.417079 4.634072 31 C 3.668601 3.103782 2.557277 3.122684 3.614830 32 H 3.131499 4.464128 5.221928 6.638114 7.639220 33 H 1.080373 2.860539 3.598405 4.874904 5.922674 34 H 4.402957 2.664284 1.930554 2.481553 3.076697 35 H 4.909632 2.738042 2.163825 1.091717 2.153292 36 H 8.162155 5.770341 5.884753 4.952558 5.661510 37 H 8.609124 6.547577 6.810443 6.305230 7.047588 38 H 10.072984 8.327151 8.544864 8.268941 8.869983 39 H 8.618527 7.278265 6.938022 7.076284 7.229277 40 H 6.860710 5.149875 4.633938 4.619331 4.804868 41 H 4.035619 3.830582 2.733478 3.865120 3.816595 42 H 5.526365 6.123575 5.431235 6.168406 6.054540 43 H 4.998986 5.062659 4.689747 5.088637 5.344822 44 H 2.720014 1.089653 2.184922 2.812924 4.225007 45 H 3.297558 1.089277 2.176729 2.737804 4.183526 46 H 6.080229 4.222730 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717549 3.027127 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933601 3.763200 2.452099 2.418956 25 C 4.161079 3.753892 2.487163 3.717337 1.398343 26 C 3.869689 6.254431 5.761810 10.288136 6.767201 27 C 4.877260 7.243167 6.561534 10.529912 7.377561 28 C 6.126795 8.530544 7.910201 11.865505 8.754873 29 C 6.576017 8.989347 8.553838 12.909684 9.549052 30 C 5.870177 8.219171 7.962876 12.722582 9.092996 31 C 4.531498 6.861735 6.611892 11.479019 7.764491 32 H 6.786226 7.985450 7.083653 8.881518 7.164871 33 H 5.739790 7.647107 7.230562 11.274444 8.085680 34 H 2.440163 4.189435 3.174837 7.094357 3.780335 35 H 2.120360 4.267170 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820193 2.742034 2.723897 4.581600 2.158321 38 H 6.858757 5.066118 4.644115 2.673000 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022164 2.686874 4.590109 2.148096 41 H 4.899689 7.145386 6.290313 9.774548 6.919993 42 H 7.639167 10.054613 9.629358 13.927623 10.618841 43 H 6.510982 8.775591 8.659550 13.611223 9.864638 44 H 3.387403 5.160508 5.010290 9.858629 6.122786 45 H 2.569718 3.956251 3.547284 8.105694 4.479187 46 H 2.769324 4.791375 4.198128 8.597370 5.102137 47 H 2.685119 4.464741 4.392228 9.448103 5.588217 48 H 3.436939 5.698746 5.407186 10.257744 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784333 2.422006 1.397439 0.000000 25 C 2.410234 2.784540 2.405859 1.384465 0.000000 26 C 8.031660 9.070627 9.025598 7.925018 6.718418 27 C 8.702088 9.608958 9.365619 8.151590 7.069306 28 C 10.082190 10.990361 10.724503 9.489512 8.430295 29 C 10.838890 11.846016 11.706387 10.526768 9.387020 30 C 10.316514 11.422554 11.444983 10.360306 9.132863 31 C 8.963019 10.091843 10.173767 9.140359 7.882265 32 H 7.933083 8.371668 8.094798 7.336837 6.841046 33 H 9.088232 10.046465 10.107289 9.217256 8.168721 34 H 5.104743 5.995493 5.839043 4.726605 3.538859 35 H 6.797027 8.065429 8.393814 7.543034 6.170845 36 H 2.929260 4.246317 5.260325 5.271290 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263430 9.056053 8.681106 7.414167 6.432784 42 H 11.915598 12.911981 12.743962 11.543911 10.425619 43 H 11.040864 12.198987 12.304979 11.266970 10.007035 44 H 7.076610 8.228820 8.539805 7.771898 6.543432 45 H 5.409845 6.502985 6.797857 6.086233 4.904974 46 H 6.455261 7.444988 7.325317 6.172296 4.940617 47 H 6.782676 7.941593 8.097387 7.135817 5.821737 48 H 7.837332 8.942420 8.944933 7.838012 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625837 5.612872 6.429533 7.189295 7.200371 33 H 3.166042 3.689806 4.094466 4.083582 3.606104 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989201 5.046323 4.094281 36 H 7.308986 8.318827 9.600982 10.029782 9.215791 37 H 8.331394 9.142309 10.508188 11.150978 10.504441 38 H 10.045900 10.629987 12.013142 12.838768 12.368822 39 H 8.148970 8.191578 9.476951 10.606769 10.581692 40 H 5.904875 6.139115 7.478036 8.484439 8.322720 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920621 4.975767 4.040424 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319639 3.649050 4.727769 5.433473 5.217277 47 H 4.007838 4.724259 5.633817 5.956967 5.404930 48 H 2.671948 3.194773 3.927330 4.236449 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466193 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434559 5.024663 4.982092 0.000000 35 H 2.827979 7.126649 4.779805 3.483581 0.000000 36 H 7.861018 8.796434 8.574192 5.230098 5.211526 37 H 9.129025 8.394141 9.261482 5.632501 6.806428 38 H 11.022680 9.124339 10.880880 7.017684 8.931497 39 H 9.437568 7.383391 9.494111 5.012729 8.081813 40 H 7.130702 6.480474 7.591341 2.756662 5.632996 41 H 3.363420 5.278916 4.253235 3.182828 4.521331 42 H 3.383811 7.967564 4.847926 6.933365 6.052489 43 H 2.132504 7.986114 4.103012 6.554082 4.562786 44 H 2.800206 5.158834 2.677567 3.644843 2.561072 45 H 4.099030 4.602614 3.783851 2.559411 3.028847 46 H 4.242165 7.415416 6.259514 2.653502 3.060122 47 H 4.428739 8.596354 6.840295 3.881569 2.514094 48 H 3.069377 7.887901 5.750516 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317050 0.000000 38 H 4.708598 2.455946 0.000000 39 H 6.282690 4.951730 4.298252 0.000000 40 H 4.744370 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814922 10.099445 7.351530 5.456633 42 H 11.091049 12.233232 13.909924 11.582897 9.502777 43 H 9.723359 11.144984 13.113387 11.541181 9.239261 44 H 6.056158 7.087137 9.032609 8.286819 6.107875 45 H 4.864708 5.513063 7.318773 6.656124 4.598899 46 H 5.798923 6.885437 8.468949 6.399565 4.061858 47 H 5.351703 6.963073 8.869700 7.555503 5.164487 48 H 6.691910 8.110856 9.929634 8.105653 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974881 4.514108 0.000000 45 H 4.571363 7.187003 6.069618 1.770110 0.000000 46 H 3.490859 6.387173 6.050626 4.763285 4.411683 47 H 4.893550 6.870057 5.983104 4.908917 4.829179 48 H 3.557998 5.131494 4.544770 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494388941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2984 945. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2205 1118. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000213 0.000000745 0.000000310 2 9 0.000000330 0.000001139 0.000000672 3 9 -0.000000384 0.000000389 -0.000000081 4 8 -0.000000125 -0.000000032 -0.000000158 5 7 0.000000701 -0.000000116 0.000000422 6 7 0.000000741 -0.000000689 0.000000159 7 7 0.000001088 -0.000000516 0.000000451 8 7 -0.000000300 0.000000110 -0.000000061 9 7 -0.000000488 -0.000002119 -0.000001144 10 6 0.000000913 -0.000000743 0.000000245 11 6 0.000000880 -0.000000174 0.000000558 12 6 0.000000584 0.000000221 0.000000383 13 6 -0.000000018 0.000000302 0.000000170 14 6 -0.000000139 0.000000722 0.000000091 15 6 -0.000000638 0.000000834 -0.000000055 16 6 0.000000172 0.000000306 0.000000276 17 6 -0.000000068 0.000000229 0.000000084 18 6 -0.000000083 -0.000000007 -0.000000342 19 6 -0.000000427 -0.000001766 -0.000000992 20 6 -0.000000247 -0.000000518 -0.000000348 21 6 -0.000000082 -0.000000695 -0.000000353 22 6 -0.000000165 -0.000001133 -0.000000561 23 6 -0.000000332 -0.000001360 -0.000000760 24 6 -0.000000494 -0.000001135 -0.000000739 25 6 -0.000000475 -0.000000726 -0.000000557 26 6 0.000000056 0.000000556 0.000000252 27 6 -0.000000145 0.000000355 0.000000010 28 6 -0.000000274 0.000000601 0.000000106 29 6 -0.000000007 0.000000943 0.000000375 30 6 0.000000167 0.000001131 0.000000514 31 6 0.000000146 0.000000968 0.000000443 32 1 0.000001015 -0.000001171 0.000000160 33 1 0.000000944 0.000000227 0.000000677 34 1 -0.000000192 -0.000000161 -0.000000106 35 1 -0.000000036 0.000000971 0.000000362 36 1 -0.000000068 0.000000252 0.000000093 37 1 0.000000046 -0.000000530 -0.000000148 38 1 -0.000000061 -0.000001268 -0.000000517 39 1 -0.000000638 -0.000001331 -0.000000943 40 1 -0.000000519 -0.000000590 -0.000000578 41 1 -0.000000309 0.000000072 -0.000000153 42 1 -0.000000072 0.000001097 0.000000407 43 1 0.000000273 0.000001440 0.000000746 44 1 0.000000648 0.000000477 0.000000580 45 1 0.000000518 0.000000034 0.000000359 46 1 -0.000000781 0.000000570 -0.000000252 47 1 -0.000000788 0.000001059 -0.000000053 48 1 -0.000000659 0.000001031 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000063 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= 0.00D+00 DEPred=-1.62D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00276 0.00334 0.00464 0.00558 0.00851 Eigenvalues --- 0.00876 0.01094 0.01340 0.01648 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02481 Eigenvalues --- 0.02536 0.02972 0.03085 0.03441 0.04389 Eigenvalues --- 0.04898 0.05132 0.05251 0.05502 0.05565 Eigenvalues --- 0.05623 0.05994 0.06765 0.07247 0.07380 Eigenvalues --- 0.07659 0.08514 0.08579 0.09628 0.12860 Eigenvalues --- 0.15307 0.15653 0.15847 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16039 0.16091 0.16305 0.17529 0.17872 Eigenvalues --- 0.19203 0.19733 0.21539 0.22021 0.22183 Eigenvalues --- 0.22881 0.23102 0.23471 0.23518 0.23721 Eigenvalues --- 0.24174 0.24622 0.24978 0.25007 0.25093 Eigenvalues --- 0.25336 0.25775 0.25970 0.26689 0.28057 Eigenvalues --- 0.28456 0.29597 0.29781 0.30636 0.31584 Eigenvalues --- 0.33190 0.33685 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35061 0.35129 0.35352 0.35511 Eigenvalues --- 0.35542 0.35575 0.35607 0.35632 0.35736 Eigenvalues --- 0.35978 0.36050 0.36128 0.36624 0.37916 Eigenvalues --- 0.39831 0.40728 0.41307 0.42840 0.42897 Eigenvalues --- 0.43613 0.45489 0.46121 0.46337 0.47090 Eigenvalues --- 0.47202 0.47460 0.47632 0.48090 0.48370 Eigenvalues --- 0.48722 0.50111 0.51124 0.51454 0.52394 Eigenvalues --- 0.52884 0.53967 0.55826 0.56091 0.60225 Eigenvalues --- 0.66770 0.69117 1.30977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-8.60099724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76115415D-03 Skip linear search -- no minimum in search direction. 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 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15740 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 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0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27171 0.00000 0.00000 -0.00001 -0.00001 1.27170 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83567 D7 -2.93453 0.00000 0.00000 -0.00001 -0.00001 -2.93453 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 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3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.584749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926456 6.673802 2 9 0 -1.988857 10.819384 2.821658 3 9 0 2.368168 9.375490 -0.054380 4 8 0 1.084421 8.418283 4.470443 5 7 0 1.125766 11.197769 5.089107 6 7 0 2.143725 10.918711 5.934776 7 7 0 2.701414 12.623964 4.566414 8 7 0 -0.492433 7.381496 6.490006 9 7 0 3.769460 4.254626 11.989861 10 6 0 3.060341 11.797212 5.582705 11 6 0 1.479432 12.213731 4.284221 12 6 0 -0.101788 10.427969 5.116083 13 6 0 -0.055049 9.191349 4.179926 14 6 0 -1.351266 8.339409 4.374020 15 6 0 -1.369219 7.118132 3.444045 16 6 0 -1.478478 7.879644 5.803463 17 6 0 -2.193895 7.228590 8.034233 18 6 0 -0.874593 7.012635 7.765505 19 6 0 2.985448 4.722385 11.278432 20 6 0 0.120968 6.429657 8.682225 21 6 0 -0.114457 6.371247 10.060160 22 6 0 0.818254 5.809932 10.914100 23 6 0 2.013888 5.301690 10.397120 24 6 0 2.264355 5.361624 9.023618 25 6 0 1.322384 5.922118 8.177875 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179248 9.294628 1.966540 28 6 0 1.283843 9.733950 0.658685 29 6 0 0.321201 10.524498 0.058038 30 6 0 -0.790604 10.885529 0.808418 31 6 0 -0.892530 10.445711 2.114770 32 1 0 4.019131 11.848655 6.079472 33 1 0 0.823851 12.619189 3.527237 34 1 0 0.912127 7.972872 5.323133 35 1 0 -2.207680 8.975042 4.140847 36 1 0 -2.744164 7.002782 8.934841 37 1 0 -1.027515 6.782040 10.475313 38 1 0 0.628940 5.770766 11.980354 39 1 0 3.191572 4.967364 8.624398 40 1 0 1.511083 5.963200 7.112412 41 1 0 1.954134 8.677058 2.399310 42 1 0 0.441642 10.846925 -0.968927 43 1 0 -1.578960 11.502548 0.394456 44 1 0 -0.929827 11.080975 4.841713 45 1 0 -0.239766 10.104722 6.147100 46 1 0 -0.487235 6.499172 3.616939 47 1 0 -2.260329 6.514483 3.627481 48 1 0 -1.377463 7.428130 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647681 4.234244 4.799820 0.000000 5 N 5.482211 3.871095 5.596402 2.847805 0.000000 6 N 5.977713 5.174901 6.188852 3.085212 1.352505 7 N 7.665820 5.319711 5.658213 4.506843 2.188586 8 N 2.551354 5.245487 7.415392 2.764061 4.375503 9 N 9.341984 12.661367 13.162469 9.004838 10.139860 10 C 7.255086 5.837288 6.174185 4.069219 2.084599 11 C 6.630280 4.014015 5.260125 3.820489 1.343540 12 C 4.117931 2.996435 5.825983 2.421318 1.449209 13 C 4.045210 2.869670 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438870 3.849319 15 C 3.697741 3.804023 5.594882 2.960445 5.057135 16 C 1.734535 4.218260 7.165791 2.938627 4.278124 17 C 1.718370 6.332991 9.531383 4.986314 5.953847 18 C 2.540022 6.338340 8.789152 4.083016 5.355361 19 C 8.187359 11.551370 12.266419 7.976358 9.148594 20 C 3.984786 7.620191 9.489789 4.756257 6.054338 21 C 4.699645 8.700299 10.839410 6.072281 7.038809 22 C 6.072253 9.922807 11.637138 6.956656 7.940649 23 C 6.758154 10.190905 11.222977 6.760367 7.982952 24 C 6.291545 9.292000 9.926325 5.609528 7.130031 25 C 4.977343 7.977255 8.988296 4.475770 6.116506 26 C 5.273665 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654525 3.657215 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924166 2.343784 3.605895 4.797233 4.700453 31 C 5.610803 1.356928 4.059894 3.683476 3.672300 32 H 8.043533 6.911489 6.816624 4.792594 3.126666 33 H 6.810111 3.412984 5.072916 4.313368 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240427 35 H 2.847626 2.278100 6.220826 3.355078 4.117229 36 H 2.453610 7.246237 10.609984 6.049178 6.882147 37 H 4.423351 8.706478 11.363585 6.572368 7.290165 38 H 6.768853 10.780683 12.682814 7.975937 8.785698 39 H 7.115206 9.734207 9.768867 5.796919 7.455454 40 H 4.919320 7.364963 7.983810 3.631732 5.625206 41 H 6.569766 4.507229 2.584536 2.261185 3.778251 42 H 8.867651 4.502956 2.590950 5.991511 6.106626 43 H 7.360454 2.554612 4.506179 5.763676 5.426618 44 H 4.183665 2.295778 6.144686 3.359310 2.073718 45 H 3.538481 3.824739 6.766938 2.721898 2.044206 46 H 4.193575 4.642367 5.468556 2.623272 5.181299 47 H 3.433507 4.388078 6.569966 3.939847 5.961137 48 H 4.592880 3.471895 4.882130 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433066 0.000000 9 N 9.149704 11.238065 7.628201 0.000000 10 C 1.317537 1.358380 5.739681 9.921950 0.000000 11 C 2.200613 1.319532 5.666060 11.312315 2.087780 12 C 2.439961 3.603119 3.364709 10.017262 3.477301 13 C 3.301195 4.419311 2.967043 9.999659 4.296972 14 C 4.615595 5.900733 2.476406 10.045313 5.734073 15 C 5.743598 6.938585 3.180565 10.374808 6.788863 16 C 4.730066 6.442854 1.300684 8.885557 5.999746 17 C 6.069568 8.068450 2.302822 7.749391 7.381686 18 C 5.264906 7.383023 1.381667 6.857042 6.568143 19 C 8.225424 10.371442 6.488108 1.157412 9.082956 20 C 5.638406 7.871979 2.467404 5.383559 6.859853 21 C 6.541987 8.786742 3.729540 4.825831 7.718033 22 C 7.256043 9.501076 4.874456 3.505118 8.324557 23 C 7.174977 9.385389 5.086529 2.591370 8.152635 24 C 6.358986 8.532249 4.254286 3.505622 7.340998 25 C 5.538233 7.736867 2.876151 4.827002 6.653730 26 C 4.022535 4.375435 4.426659 11.337056 4.657480 27 C 4.394856 4.490080 5.188095 11.514242 4.783104 28 C 5.475417 5.062809 6.534027 12.829530 5.626630 29 C 6.165473 5.513496 7.204906 13.912950 6.296399 30 C 5.906854 5.416537 6.681885 13.776346 6.201190 31 C 4.902552 4.865366 5.356508 12.553131 5.429394 32 H 2.098305 2.151006 6.362253 9.626230 1.081065 33 H 3.229542 2.145963 6.159872 12.257998 3.146822 34 H 3.250985 5.040519 1.919403 8.150765 4.394061 35 H 5.092225 6.131472 3.316626 10.936889 6.147816 36 H 6.944518 8.962988 3.345285 7.701480 8.241095 37 H 6.912689 9.107583 4.065505 5.629622 8.111728 38 H 8.083620 10.306696 5.830596 3.487353 9.119192 39 H 6.614422 8.679345 4.894441 3.488307 7.477696 40 H 5.132655 7.229438 2.532396 5.639946 6.227030 41 H 4.190522 4.564301 4.939429 10.715968 4.592719 42 H 7.110791 6.237342 8.277522 14.915192 7.119306 43 H 6.700329 6.081481 7.437698 14.683031 6.966195 44 H 3.266165 3.955062 4.073613 10.944330 4.121105 45 H 2.527585 4.182785 2.756335 9.188872 3.751502 46 H 5.641510 6.970083 3.005502 9.657290 6.672238 47 H 6.642027 7.926302 3.474366 10.554369 7.748526 48 H 6.090406 6.952466 4.187067 11.338845 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976866 2.526379 1.506942 2.481671 17 C 7.239306 4.809214 4.825222 3.916772 4.664989 18 C 6.686717 4.391034 4.274907 3.672835 4.350954 19 C 10.358926 8.947584 8.922166 8.919689 9.277950 20 C 7.392116 5.362228 5.284754 4.937130 5.489370 21 C 8.368785 6.395393 6.521783 6.142926 6.775341 22 C 9.241272 7.469254 7.585891 7.340144 7.892918 23 C 9.242808 7.657949 7.619938 7.538549 7.942929 24 C 8.368354 6.821679 6.596042 6.599899 6.886204 25 C 7.400649 5.630766 5.344978 5.240325 5.575331 26 C 3.313266 2.515617 1.525463 2.537335 2.997963 27 C 3.739374 3.584011 2.536381 3.621036 3.662627 28 C 4.396826 4.719113 3.806072 4.763639 4.651825 29 C 4.696343 5.076619 4.348426 5.118541 5.091748 30 C 4.358714 4.386320 3.844262 4.417079 4.634070 31 C 3.668599 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638113 7.639218 33 H 1.080374 2.860539 3.598410 4.874904 5.922677 34 H 4.402960 2.664281 1.930554 2.481554 3.076701 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162170 5.770353 5.884758 4.952557 5.661503 37 H 8.609162 6.547604 6.810459 6.305235 7.047584 38 H 10.073013 8.327168 8.544876 8.268945 8.869983 39 H 8.618492 7.278235 6.938006 7.076282 7.229293 40 H 6.860671 5.149840 4.633917 4.619329 4.804886 41 H 4.035628 3.830582 2.733478 3.865120 3.816594 42 H 5.526367 6.123576 5.431235 6.168406 6.054538 43 H 4.998981 5.062660 4.689748 5.088637 5.344820 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183526 46 H 6.080232 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973047 4.402189 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161077 3.753894 2.487164 3.717338 1.398343 26 C 3.869690 6.254435 5.761812 10.288137 6.767202 27 C 4.877260 7.243169 6.561536 10.529914 7.377563 28 C 6.126795 8.530545 7.910202 11.865508 8.754875 29 C 6.576018 8.989349 8.553839 12.909685 9.549053 30 C 5.870178 8.219174 7.962878 12.722582 9.092997 31 C 4.531500 6.861738 6.611894 11.479019 7.764492 32 H 6.786232 7.985474 7.083667 8.881521 7.164883 33 H 5.739792 7.647114 7.230565 11.274442 8.085682 34 H 2.440164 4.189438 3.174840 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590109 2.148096 41 H 4.899689 7.145387 6.290314 9.774551 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618843 43 H 6.510983 8.775595 8.659551 13.611223 9.864639 44 H 3.387403 5.160515 5.010290 9.858620 6.122782 45 H 2.569721 3.956264 3.547287 8.105685 4.479184 46 H 2.769324 4.791370 4.198130 8.597382 5.102143 47 H 2.685117 4.464731 4.392228 9.448113 5.588220 48 H 3.436938 5.698741 5.407187 10.257754 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070634 9.025598 7.925010 6.718410 27 C 8.702098 9.608967 9.365621 8.151583 7.069299 28 C 10.082200 10.990370 10.724505 9.489507 8.430289 29 C 10.838899 11.846024 11.706389 10.526762 9.387013 30 C 10.316522 11.422562 11.444983 10.360299 9.132856 31 C 8.963028 10.091850 10.173767 9.140352 7.882257 32 H 7.933122 8.371704 8.094804 7.336812 6.841022 33 H 9.088249 10.046480 10.107288 9.217239 8.168704 34 H 5.104753 5.995501 5.839044 4.726597 3.538849 35 H 6.797028 8.065430 8.393814 7.543032 6.170842 36 H 2.929255 4.246313 5.260326 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263441 9.056063 8.681109 7.414161 6.432776 42 H 11.915607 12.911989 12.743964 11.543905 10.425613 43 H 11.040872 12.198993 12.304979 11.266963 10.007028 44 H 7.076620 8.228825 8.539797 7.771878 6.543411 45 H 5.409859 6.502993 6.797848 6.086210 4.904950 46 H 6.455264 7.444993 7.325329 6.172312 4.940633 47 H 6.782672 7.941592 8.097395 7.135835 5.821753 48 H 7.837334 8.942424 8.944942 7.838024 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612861 6.429519 7.189281 7.200359 33 H 3.166050 3.689822 4.094483 4.083593 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.308990 8.318830 9.600983 10.029784 9.215794 37 H 8.331410 9.142325 10.508203 11.150993 10.504456 38 H 10.045913 10.630000 12.013156 12.838781 12.368834 39 H 8.148956 8.191565 9.476939 10.606757 10.581680 40 H 5.904857 6.139098 7.478020 8.484424 8.322705 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319637 3.649048 4.727766 5.433469 5.217274 47 H 4.007838 4.724259 5.633816 5.956966 5.404929 48 H 2.671947 3.194773 3.927329 4.236447 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024661 4.982097 0.000000 35 H 2.827980 7.126648 4.779802 3.483582 0.000000 36 H 7.861022 8.796464 8.574202 5.230102 5.211526 37 H 9.129040 8.394203 9.261513 5.632517 6.806431 38 H 11.022691 9.124393 10.880904 7.017696 8.931499 39 H 9.437555 7.383338 9.494082 5.012714 8.081809 40 H 7.130686 6.480421 7.591308 2.756637 5.632992 41 H 3.363420 5.278906 4.253253 3.182828 4.521332 42 H 3.383811 7.967548 4.847937 6.933365 6.052490 43 H 2.132504 7.986102 4.103012 6.554082 4.562787 44 H 2.800208 5.158834 2.677561 3.644840 2.561069 45 H 4.099032 4.602617 3.783848 2.559407 3.028847 46 H 4.242162 7.415415 6.259520 2.653508 3.060121 47 H 4.428738 8.596353 6.840296 3.881573 2.514094 48 H 3.069375 7.887897 5.750520 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814938 10.099459 7.351517 5.456615 42 H 11.091050 12.233247 13.909937 11.582886 9.502763 43 H 9.723362 11.144998 13.113397 11.541169 9.239247 44 H 6.056168 7.087160 9.032622 8.286789 6.107842 45 H 4.864724 5.513092 7.318789 6.656090 4.598859 46 H 5.798916 6.885435 8.468951 6.399586 4.061881 47 H 5.351691 6.963061 8.869694 7.555526 5.164514 48 H 6.691903 8.110854 9.929636 8.105669 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490857 6.387169 6.050623 4.763284 4.411683 47 H 4.893550 6.870056 5.983103 4.908915 4.829180 48 H 3.557999 5.131492 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492819348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000006 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 0.000000153 0.000000710 0.000000234 2 9 0.000000380 0.000001110 0.000000663 3 9 -0.000000379 0.000000397 -0.000000082 4 8 -0.000000158 -0.000000049 -0.000000046 5 7 0.000000738 -0.000000193 0.000000342 6 7 0.000000724 -0.000000506 0.000000270 7 7 0.000001042 -0.000000505 0.000000456 8 7 -0.000000120 0.000000005 -0.000000175 9 7 -0.000000352 -0.000002198 -0.000001042 10 6 0.000000976 -0.000000858 0.000000293 11 6 0.000000951 -0.000000079 0.000000482 12 6 0.000000423 0.000000144 0.000000388 13 6 0.000000106 0.000000377 0.000000151 14 6 -0.000000217 0.000000616 0.000000230 15 6 -0.000000616 0.000000849 -0.000000051 16 6 -0.000000450 0.000000603 -0.000000090 17 6 -0.000000111 0.000000307 0.000000036 18 6 -0.000000263 -0.000000107 0.000000068 19 6 -0.000000757 -0.000001587 -0.000001258 20 6 -0.000000215 -0.000000494 -0.000000344 21 6 -0.000000083 -0.000000686 -0.000000247 22 6 0.000000044 -0.000001145 -0.000000558 23 6 -0.000000295 -0.000001384 -0.000000678 24 6 -0.000000512 -0.000001239 -0.000000606 25 6 -0.000000332 -0.000000821 -0.000000575 26 6 -0.000000038 0.000000557 0.000000207 27 6 -0.000000205 0.000000395 0.000000067 28 6 -0.000000131 0.000000551 0.000000111 29 6 -0.000000081 0.000000969 0.000000331 30 6 0.000000123 0.000001147 0.000000571 31 6 0.000000185 0.000000909 0.000000517 32 1 0.000001017 -0.000001140 0.000000176 33 1 0.000000947 0.000000176 0.000000653 34 1 -0.000000150 -0.000000120 -0.000000219 35 1 -0.000000008 0.000000939 0.000000373 36 1 -0.000000010 0.000000273 0.000000074 37 1 0.000000085 -0.000000453 -0.000000157 38 1 -0.000000037 -0.000001185 -0.000000551 39 1 -0.000000699 -0.000001393 -0.000000965 40 1 -0.000000568 -0.000000657 -0.000000609 41 1 -0.000000299 0.000000086 -0.000000162 42 1 -0.000000065 0.000001106 0.000000387 43 1 0.000000272 0.000001432 0.000000737 44 1 0.000000666 0.000000460 0.000000605 45 1 0.000000536 0.000000053 0.000000328 46 1 -0.000000790 0.000000546 -0.000000276 47 1 -0.000000771 0.000001062 -0.000000066 48 1 -0.000000659 0.000001021 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002198 RMS 0.000000627 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 0.000000070 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 102 166 DE= 2.14D-11 DEPred=-1.58D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00276 0.00334 0.00464 0.00558 0.00852 Eigenvalues --- 0.00876 0.01095 0.01341 0.01649 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02414 0.02481 Eigenvalues --- 0.02536 0.02974 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05134 0.05250 0.05502 0.05565 Eigenvalues --- 0.05624 0.05994 0.06765 0.07247 0.07380 Eigenvalues --- 0.07658 0.08512 0.08578 0.09628 0.12862 Eigenvalues --- 0.15307 0.15661 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16088 0.16303 0.17528 0.17871 Eigenvalues --- 0.19204 0.19733 0.21543 0.22021 0.22184 Eigenvalues --- 0.22888 0.23100 0.23473 0.23518 0.23721 Eigenvalues --- 0.24173 0.24622 0.24978 0.25007 0.25095 Eigenvalues --- 0.25334 0.25775 0.25970 0.26681 0.28049 Eigenvalues --- 0.28463 0.29596 0.29781 0.30632 0.31584 Eigenvalues --- 0.33190 0.33678 0.34470 0.34583 0.34713 Eigenvalues --- 0.34761 0.35059 0.35131 0.35347 0.35511 Eigenvalues --- 0.35542 0.35577 0.35607 0.35637 0.35736 Eigenvalues --- 0.35976 0.36050 0.36127 0.36626 0.37916 Eigenvalues --- 0.39796 0.40722 0.41238 0.42834 0.42971 Eigenvalues --- 0.43619 0.45504 0.46119 0.46331 0.47089 Eigenvalues --- 0.47204 0.47461 0.47678 0.48094 0.48375 Eigenvalues --- 0.48724 0.50136 0.51116 0.51455 0.52397 Eigenvalues --- 0.52884 0.53966 0.55831 0.56103 0.60225 Eigenvalues --- 0.66768 0.69118 1.30914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.27241569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75985511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 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 0.000018 0.000004 NO Predicted change in Energy=-1.652396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926468 6.673805 2 9 0 -1.988862 10.819376 2.821653 3 9 0 2.368176 9.375500 -0.054375 4 8 0 1.084423 8.418289 4.470446 5 7 0 1.125757 11.197772 5.089110 6 7 0 2.143707 10.918721 5.934792 7 7 0 2.701408 12.623966 4.566425 8 7 0 -0.492433 7.381492 6.490003 9 7 0 3.769460 4.254614 11.989851 10 6 0 3.060327 11.797221 5.582725 11 6 0 1.479429 12.213730 4.284222 12 6 0 -0.101796 10.427971 5.116081 13 6 0 -0.055050 9.191350 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369209 7.118126 3.444044 16 6 0 -1.478478 7.879643 5.803461 17 6 0 -2.193891 7.228603 8.034236 18 6 0 -0.874591 7.012638 7.765505 19 6 0 2.985448 4.722375 11.278424 20 6 0 0.120970 6.429657 8.682223 21 6 0 -0.114441 6.371274 10.060161 22 6 0 0.818270 5.809955 10.914100 23 6 0 2.013888 5.301683 10.397115 24 6 0 2.264341 5.361591 9.023608 25 6 0 1.322371 5.922089 8.177867 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179251 9.294633 1.966543 28 6 0 1.283848 9.733955 0.658687 29 6 0 0.321204 10.524498 0.058038 30 6 0 -0.790604 10.885526 0.808416 31 6 0 -0.892532 10.445707 2.114767 32 1 0 4.019112 11.848669 6.079501 33 1 0 0.823855 12.619181 3.527228 34 1 0 0.912127 7.972874 5.323134 35 1 0 -2.207681 8.975034 4.140840 36 1 0 -2.744157 7.002801 8.934847 37 1 0 -1.027487 6.782090 10.475317 38 1 0 0.628968 5.770811 11.980357 39 1 0 3.191546 4.967307 8.624385 40 1 0 1.511059 5.963151 7.112401 41 1 0 1.954138 8.677066 2.399314 42 1 0 0.441645 10.846926 -0.968927 43 1 0 -1.578962 11.502541 0.394451 44 1 0 -0.929835 11.080975 4.841707 45 1 0 -0.239778 10.104724 6.147098 46 1 0 -0.487223 6.499170 3.616942 47 1 0 -2.260318 6.514473 3.627478 48 1 0 -1.377451 7.428123 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917990 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482196 3.871098 5.596403 2.847802 0.000000 6 N 5.977692 5.174905 6.188864 3.085215 1.352505 7 N 7.665804 5.319719 5.658212 4.506836 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375504 9 N 9.341983 12.661368 13.162464 9.004836 10.139864 10 C 7.255066 5.837294 6.174196 4.069218 2.084599 11 C 6.630267 4.014022 5.260118 3.820481 1.343540 12 C 4.117918 2.996434 5.825982 2.421318 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847138 2.994433 5.875235 2.438871 3.849319 15 C 3.697750 3.804024 5.594883 2.960445 5.057135 16 C 1.734534 4.218259 7.165792 2.938627 4.278121 17 C 1.718371 6.332986 9.531382 4.986311 5.953833 18 C 2.540022 6.338338 8.789150 4.083014 5.355355 19 C 8.187358 11.551371 12.266415 7.976356 9.148597 20 C 3.984786 7.620191 9.489787 4.756255 6.054335 21 C 4.699646 8.700292 10.839400 6.072270 7.038787 22 C 6.072255 9.922802 11.637128 6.956646 7.940631 23 C 6.758154 10.190906 11.222973 6.760365 7.982954 24 C 6.291544 9.292008 9.926330 5.609536 7.130053 25 C 4.977342 7.977263 8.988302 4.475780 6.116528 26 C 5.273661 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139290 30 C 6.924163 2.343783 3.605895 4.797233 4.700456 31 C 5.610798 1.356928 4.059894 3.683476 3.672303 32 H 8.043511 6.911495 6.816641 4.792595 3.126666 33 H 6.810103 3.412992 5.072896 4.313357 2.133313 34 H 4.118308 4.772391 5.745001 0.977321 3.240428 35 H 2.847626 2.278100 6.220825 3.355078 4.117231 36 H 2.453611 7.246231 10.609984 6.049174 6.882129 37 H 4.423353 8.706464 11.363570 6.572350 7.290126 38 H 6.768855 10.780673 12.682799 7.975922 8.785669 39 H 7.115204 9.734220 9.768878 5.796935 7.455491 40 H 4.919317 7.364978 7.983825 3.631756 5.625249 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106629 43 H 7.360451 2.554612 4.506179 5.763676 5.426621 44 H 4.183654 2.295777 6.144683 3.359310 2.073719 45 H 3.538463 3.824737 6.766939 2.721899 2.044206 46 H 4.193584 4.642369 5.468560 2.623273 5.181298 47 H 3.433522 4.388079 6.569967 3.939847 5.961137 48 H 4.592889 3.471897 4.882131 3.367058 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433064 0.000000 9 N 9.149707 11.238063 7.628200 0.000000 10 C 1.317537 1.358380 5.739679 9.921949 0.000000 11 C 2.200613 1.319532 5.666060 11.312316 2.087780 12 C 2.439961 3.603120 3.364713 10.017269 3.477301 13 C 3.301198 4.419310 2.967044 9.999659 4.296974 14 C 4.615595 5.900733 2.476405 10.045310 5.734074 15 C 5.743599 6.938584 3.180560 10.374798 6.788864 16 C 4.730060 6.442850 1.300684 8.885556 5.999740 17 C 6.069546 8.068433 2.302822 7.749391 7.381665 18 C 5.264895 7.383014 1.381667 6.857041 6.568131 19 C 8.225426 10.371440 6.488108 1.157412 9.082953 20 C 5.638398 7.871971 2.467404 5.383558 6.859843 21 C 6.541955 8.786713 3.729538 4.825831 7.717998 22 C 7.256017 9.501049 4.874454 3.505118 8.324526 23 C 7.174976 9.385385 5.086528 2.591370 8.152631 24 C 6.359012 8.532269 4.254287 3.505621 7.341022 25 C 5.538259 7.736887 2.876153 4.827001 6.653753 26 C 4.022543 4.375438 4.426659 11.337054 4.657487 27 C 4.394866 4.490079 5.188095 11.514239 4.783113 28 C 5.475428 5.062811 6.534026 12.829526 5.626641 29 C 6.165483 5.513501 7.204906 13.912947 6.296411 30 C 5.906863 5.416545 6.681885 13.776345 6.201200 31 C 4.902559 4.865372 5.356508 12.553131 5.429402 32 H 2.098305 2.151006 6.362250 9.626227 1.081065 33 H 3.229542 2.145963 6.159873 12.258000 3.146822 34 H 3.250989 5.040515 1.919402 8.150763 4.394062 35 H 5.092226 6.131475 3.316627 10.936889 6.147818 36 H 6.944492 8.962968 3.345285 7.701480 8.241069 37 H 6.912637 9.107535 4.065501 5.629622 8.111672 38 H 8.083580 10.306655 5.830593 3.487353 9.119146 39 H 6.614469 8.679384 4.894443 3.488306 7.477743 40 H 5.132707 7.229481 2.532400 5.639946 6.227079 41 H 4.190532 4.564297 4.939429 10.715964 4.592725 42 H 7.110802 6.237348 8.277522 14.915189 7.119318 43 H 6.700336 6.081491 7.437698 14.683031 6.966206 44 H 3.266164 3.955064 4.073619 10.944339 4.121105 45 H 2.527581 4.182785 2.756341 9.188882 3.751500 46 H 5.641512 6.970080 3.005494 9.657277 6.672238 47 H 6.642028 7.926301 3.474361 10.554358 7.748527 48 H 6.090410 6.952466 4.187062 11.338833 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897950 3.918816 2.562575 1.535152 0.000000 16 C 5.462747 2.976864 2.526379 1.506942 2.481672 17 C 7.239294 4.809204 4.825218 3.916772 4.664994 18 C 6.686711 4.391031 4.274905 3.672834 4.350953 19 C 10.358926 8.947591 8.922167 8.919687 9.277940 20 C 7.392112 5.362230 5.284753 4.937129 5.489366 21 C 8.368763 6.395380 6.521774 6.142923 6.775340 22 C 9.241252 7.469245 7.585883 7.340141 7.892915 23 C 9.242807 7.657954 7.619938 7.538548 7.942921 24 C 8.368374 6.821699 6.596051 6.599899 6.886192 25 C 7.400668 5.630787 5.344988 5.240326 5.575319 26 C 3.313264 2.515617 1.525463 2.537335 2.997964 27 C 3.739368 3.584010 2.536381 3.621036 3.662628 28 C 4.396821 4.719113 3.806072 4.763640 4.651827 29 C 4.696341 5.076618 4.348426 5.118541 5.091749 30 C 4.358716 4.386319 3.844262 4.417079 4.634072 31 C 3.668602 3.103782 2.557277 3.122684 3.614830 32 H 3.131499 4.464128 5.221928 6.638114 7.639220 33 H 1.080373 2.860539 3.598405 4.874904 5.922674 34 H 4.402956 2.664284 1.930554 2.481553 3.076697 35 H 4.909633 2.738042 2.163825 1.091717 2.153292 36 H 8.162155 5.770341 5.884753 4.952558 5.661510 37 H 8.609123 6.547577 6.810443 6.305230 7.047588 38 H 10.072983 8.327151 8.544864 8.268941 8.869983 39 H 8.618527 7.278266 6.938022 7.076284 7.229277 40 H 6.860710 5.149876 4.633938 4.619332 4.804868 41 H 4.035618 3.830582 2.733478 3.865120 3.816595 42 H 5.526365 6.123575 5.431235 6.168406 6.054540 43 H 4.998986 5.062659 4.689747 5.088638 5.344822 44 H 2.720015 1.089653 2.184922 2.812924 4.225007 45 H 3.297558 1.089277 2.176729 2.737804 4.183526 46 H 6.080229 4.222730 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717549 3.027127 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320138 5.196308 4.265683 1.433957 2.792189 24 C 5.542439 4.933601 3.763200 2.452099 2.418956 25 C 4.161079 3.753892 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761810 10.288136 6.767201 27 C 4.877260 7.243167 6.561534 10.529911 7.377561 28 C 6.126795 8.530544 7.910201 11.865504 8.754873 29 C 6.576017 8.989348 8.553837 12.909683 9.549052 30 C 5.870177 8.219171 7.962876 12.722581 9.092996 31 C 4.531498 6.861735 6.611892 11.479019 7.764491 32 H 6.786226 7.985449 7.083653 8.881516 7.164870 33 H 5.739790 7.647107 7.230562 11.274443 8.085680 34 H 2.440163 4.189434 3.174837 7.094357 3.780335 35 H 2.120360 4.267170 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820193 2.742034 2.723897 4.581599 2.158321 38 H 6.858756 5.066118 4.644115 2.672999 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022164 2.686874 4.590108 2.148096 41 H 4.899689 7.145386 6.290312 9.774547 6.919992 42 H 7.639167 10.054613 9.629358 13.927622 10.618841 43 H 6.510982 8.775591 8.659550 13.611223 9.864638 44 H 3.387404 5.160508 5.010290 9.858629 6.122786 45 H 2.569718 3.956251 3.547284 8.105694 4.479187 46 H 2.769324 4.791375 4.198127 8.597369 5.102137 47 H 2.685119 4.464741 4.392228 9.448103 5.588217 48 H 3.436939 5.698746 5.407186 10.257744 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031660 9.070626 9.025598 7.925018 6.718418 27 C 8.702088 9.608958 9.365618 8.151590 7.069306 28 C 10.082190 10.990361 10.724503 9.489512 8.430295 29 C 10.838890 11.846015 11.706387 10.526768 9.387020 30 C 10.316514 11.422554 11.444982 10.360306 9.132863 31 C 8.963019 10.091843 10.173767 9.140359 7.882265 32 H 7.933081 8.371667 8.094797 7.336837 6.841046 33 H 9.088232 10.046465 10.107289 9.217256 8.168721 34 H 5.104743 5.995493 5.839043 4.726605 3.538859 35 H 6.797027 8.065429 8.393814 7.543034 6.170845 36 H 2.929260 4.246317 5.260325 5.271290 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263430 9.056053 8.681105 7.414167 6.432784 42 H 11.915598 12.911980 12.743962 11.543911 10.425619 43 H 11.040865 12.198987 12.304979 11.266970 10.007035 44 H 7.076611 8.228820 8.539805 7.771899 6.543432 45 H 5.409845 6.502985 6.797857 6.086233 4.904974 46 H 6.455261 7.444988 7.325317 6.172295 4.940617 47 H 6.782677 7.941593 8.097386 7.135817 5.821736 48 H 7.837332 8.942420 8.944933 7.838012 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625838 5.612873 6.429534 7.189296 7.200372 33 H 3.166042 3.689806 4.094466 4.083582 3.606104 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989201 5.046323 4.094281 36 H 7.308986 8.318827 9.600982 10.029782 9.215791 37 H 8.331394 9.142309 10.508187 11.150978 10.504441 38 H 10.045900 10.629986 12.013142 12.838768 12.368822 39 H 8.148969 8.191578 9.476950 10.606769 10.581692 40 H 5.904875 6.139115 7.478036 8.484439 8.322720 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988211 4.920621 4.975767 4.040424 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319639 3.649050 4.727769 5.433473 5.217277 47 H 4.007838 4.724259 5.633817 5.956967 5.404930 48 H 2.671947 3.194773 3.927330 4.236449 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466194 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434559 5.024663 4.982091 0.000000 35 H 2.827979 7.126649 4.779806 3.483581 0.000000 36 H 7.861018 8.796434 8.574192 5.230098 5.211526 37 H 9.129025 8.394140 9.261482 5.632501 6.806428 38 H 11.022680 9.124338 10.880879 7.017683 8.931497 39 H 9.437568 7.383390 9.494111 5.012729 8.081813 40 H 7.130702 6.480474 7.591341 2.756663 5.632996 41 H 3.363420 5.278916 4.253234 3.182828 4.521331 42 H 3.383811 7.967565 4.847926 6.933365 6.052489 43 H 2.132504 7.986115 4.103013 6.554082 4.562786 44 H 2.800206 5.158834 2.677567 3.644843 2.561072 45 H 4.099030 4.602614 3.783851 2.559412 3.028847 46 H 4.242165 7.415416 6.259514 2.653502 3.060122 47 H 4.428739 8.596354 6.840295 3.881569 2.514094 48 H 3.069377 7.887901 5.750516 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317050 0.000000 38 H 4.708599 2.455946 0.000000 39 H 6.282690 4.951729 4.298252 0.000000 40 H 4.744370 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814922 10.099444 7.351530 5.456633 42 H 11.091049 12.233232 13.909924 11.582897 9.502777 43 H 9.723359 11.144984 13.113387 11.541181 9.239261 44 H 6.056159 7.087137 9.032609 8.286819 6.107875 45 H 4.864708 5.513063 7.318773 6.656125 4.598899 46 H 5.798923 6.885437 8.468949 6.399565 4.061857 47 H 5.351703 6.963073 8.869700 7.555502 5.164487 48 H 6.691910 8.110856 9.929634 8.105653 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974881 4.514108 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490859 6.387172 6.050626 4.763285 4.411683 47 H 4.893550 6.870057 5.983104 4.908917 4.829179 48 H 3.557998 5.131494 4.544770 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494677617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3317 1967. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000211 0.000000748 0.000000307 2 9 0.000000330 0.000001140 0.000000673 3 9 -0.000000385 0.000000389 -0.000000081 4 8 -0.000000127 -0.000000032 -0.000000158 5 7 0.000000703 -0.000000123 0.000000415 6 7 0.000000744 -0.000000687 0.000000166 7 7 0.000001089 -0.000000528 0.000000446 8 7 -0.000000296 0.000000110 -0.000000048 9 7 -0.000000522 -0.000002099 -0.000001174 10 6 0.000000912 -0.000000738 0.000000246 11 6 0.000000877 -0.000000157 0.000000563 12 6 0.000000580 0.000000217 0.000000382 13 6 -0.000000016 0.000000300 0.000000170 14 6 -0.000000134 0.000000724 0.000000093 15 6 -0.000000638 0.000000834 -0.000000055 16 6 0.000000162 0.000000300 0.000000273 17 6 -0.000000056 0.000000228 0.000000082 18 6 -0.000000079 -0.000000017 -0.000000333 19 6 -0.000000307 -0.000001839 -0.000000884 20 6 -0.000000250 -0.000000514 -0.000000352 21 6 -0.000000100 -0.000000685 -0.000000365 22 6 -0.000000245 -0.000001096 -0.000000543 23 6 -0.000000330 -0.000001362 -0.000000757 24 6 -0.000000493 -0.000001123 -0.000000830 25 6 -0.000000489 -0.000000716 -0.000000575 26 6 0.000000055 0.000000555 0.000000250 27 6 -0.000000145 0.000000356 0.000000010 28 6 -0.000000273 0.000000601 0.000000105 29 6 -0.000000007 0.000000942 0.000000375 30 6 0.000000167 0.000001131 0.000000516 31 6 0.000000147 0.000000967 0.000000441 32 1 0.000001015 -0.000001172 0.000000159 33 1 0.000000944 0.000000226 0.000000678 34 1 -0.000000196 -0.000000159 -0.000000109 35 1 -0.000000034 0.000000973 0.000000361 36 1 -0.000000066 0.000000253 0.000000092 37 1 0.000000052 -0.000000533 -0.000000151 38 1 -0.000000063 -0.000001270 -0.000000504 39 1 -0.000000627 -0.000001335 -0.000000947 40 1 -0.000000520 -0.000000591 -0.000000569 41 1 -0.000000308 0.000000072 -0.000000153 42 1 -0.000000072 0.000001097 0.000000407 43 1 0.000000273 0.000001440 0.000000746 44 1 0.000000647 0.000000478 0.000000581 45 1 0.000000519 0.000000033 0.000000360 46 1 -0.000000781 0.000000570 -0.000000252 47 1 -0.000000788 0.000001059 -0.000000053 48 1 -0.000000659 0.000001031 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000064 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 167 DE= -2.82D-11 DEPred=-1.65D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00276 0.00334 0.00464 0.00558 0.00852 Eigenvalues --- 0.00876 0.01095 0.01341 0.01649 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02414 0.02481 Eigenvalues --- 0.02536 0.02974 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05134 0.05250 0.05502 0.05565 Eigenvalues --- 0.05624 0.05994 0.06765 0.07247 0.07380 Eigenvalues --- 0.07658 0.08512 0.08578 0.09628 0.12862 Eigenvalues --- 0.15307 0.15661 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16088 0.16303 0.17528 0.17871 Eigenvalues --- 0.19204 0.19733 0.21543 0.22021 0.22184 Eigenvalues --- 0.22888 0.23100 0.23473 0.23518 0.23721 Eigenvalues --- 0.24173 0.24622 0.24978 0.25007 0.25095 Eigenvalues --- 0.25334 0.25775 0.25970 0.26681 0.28049 Eigenvalues --- 0.28463 0.29596 0.29781 0.30632 0.31584 Eigenvalues --- 0.33190 0.33678 0.34470 0.34583 0.34713 Eigenvalues --- 0.34761 0.35059 0.35131 0.35347 0.35511 Eigenvalues --- 0.35542 0.35577 0.35607 0.35637 0.35736 Eigenvalues --- 0.35976 0.36050 0.36127 0.36626 0.37916 Eigenvalues --- 0.39796 0.40722 0.41238 0.42834 0.42971 Eigenvalues --- 0.43619 0.45504 0.46119 0.46331 0.47089 Eigenvalues --- 0.47204 0.47461 0.47678 0.48094 0.48375 Eigenvalues --- 0.48724 0.50136 0.51116 0.51455 0.52397 Eigenvalues --- 0.52884 0.53966 0.55831 0.56103 0.60225 Eigenvalues --- 0.66768 0.69118 1.30914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.72489265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75985514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 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2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 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0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.592289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926456 6.673802 2 9 0 -1.988857 10.819384 2.821658 3 9 0 2.368168 9.375491 -0.054379 4 8 0 1.084421 8.418283 4.470443 5 7 0 1.125766 11.197769 5.089107 6 7 0 2.143724 10.918711 5.934777 7 7 0 2.701414 12.623964 4.566414 8 7 0 -0.492433 7.381496 6.490006 9 7 0 3.769460 4.254626 11.989860 10 6 0 3.060341 11.797212 5.582706 11 6 0 1.479432 12.213731 4.284221 12 6 0 -0.101788 10.427969 5.116083 13 6 0 -0.055049 9.191349 4.179926 14 6 0 -1.351266 8.339409 4.374020 15 6 0 -1.369219 7.118132 3.444045 16 6 0 -1.478478 7.879644 5.803463 17 6 0 -2.193895 7.228591 8.034233 18 6 0 -0.874593 7.012635 7.765505 19 6 0 2.985448 4.722385 11.278432 20 6 0 0.120968 6.429657 8.682225 21 6 0 -0.114457 6.371248 10.060160 22 6 0 0.818254 5.809932 10.914100 23 6 0 2.013888 5.301690 10.397120 24 6 0 2.264355 5.361624 9.023617 25 6 0 1.322384 5.922118 8.177875 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179248 9.294628 1.966540 28 6 0 1.283843 9.733950 0.658685 29 6 0 0.321201 10.524498 0.058038 30 6 0 -0.790604 10.885529 0.808418 31 6 0 -0.892531 10.445711 2.114770 32 1 0 4.019131 11.848656 6.079473 33 1 0 0.823851 12.619189 3.527237 34 1 0 0.912127 7.972872 5.323133 35 1 0 -2.207680 8.975042 4.140847 36 1 0 -2.744164 7.002782 8.934841 37 1 0 -1.027515 6.782040 10.475313 38 1 0 0.628941 5.770766 11.980354 39 1 0 3.191571 4.967363 8.624398 40 1 0 1.511083 5.963199 7.112412 41 1 0 1.954134 8.677058 2.399310 42 1 0 0.441642 10.846925 -0.968927 43 1 0 -1.578960 11.502548 0.394455 44 1 0 -0.929827 11.080975 4.841713 45 1 0 -0.239766 10.104722 6.147100 46 1 0 -0.487235 6.499172 3.616939 47 1 0 -2.260329 6.514483 3.627481 48 1 0 -1.377463 7.428130 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647681 4.234244 4.799820 0.000000 5 N 5.482211 3.871095 5.596402 2.847805 0.000000 6 N 5.977713 5.174901 6.188853 3.085212 1.352505 7 N 7.665820 5.319711 5.658213 4.506843 2.188586 8 N 2.551354 5.245487 7.415392 2.764061 4.375503 9 N 9.341983 12.661366 13.162469 9.004838 10.139860 10 C 7.255086 5.837288 6.174186 4.069219 2.084599 11 C 6.630280 4.014016 5.260125 3.820489 1.343540 12 C 4.117931 2.996435 5.825983 2.421318 1.449209 13 C 4.045210 2.869670 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438870 3.849319 15 C 3.697741 3.804023 5.594882 2.960445 5.057135 16 C 1.734535 4.218260 7.165791 2.938627 4.278124 17 C 1.718370 6.332991 9.531383 4.986314 5.953847 18 C 2.540022 6.338340 8.789152 4.083016 5.355361 19 C 8.187359 11.551369 12.266419 7.976357 9.148593 20 C 3.984786 7.620191 9.489789 4.756257 6.054338 21 C 4.699645 8.700299 10.839410 6.072281 7.038809 22 C 6.072253 9.922807 11.637138 6.956655 7.940649 23 C 6.758154 10.190905 11.222977 6.760367 7.982952 24 C 6.291545 9.292000 9.926325 5.609528 7.130031 25 C 4.977343 7.977255 8.988296 4.475770 6.116506 26 C 5.273665 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654525 3.657216 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924166 2.343784 3.605895 4.797233 4.700453 31 C 5.610803 1.356928 4.059894 3.683476 3.672300 32 H 8.043533 6.911489 6.816624 4.792594 3.126666 33 H 6.810111 3.412985 5.072915 4.313368 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240427 35 H 2.847626 2.278100 6.220826 3.355078 4.117229 36 H 2.453610 7.246237 10.609984 6.049178 6.882147 37 H 4.423351 8.706478 11.363585 6.572368 7.290164 38 H 6.768853 10.780683 12.682813 7.975937 8.785697 39 H 7.115206 9.734207 9.768867 5.796919 7.455454 40 H 4.919320 7.364963 7.983810 3.631732 5.625207 41 H 6.569766 4.507229 2.584536 2.261185 3.778251 42 H 8.867651 4.502956 2.590950 5.991511 6.106626 43 H 7.360454 2.554612 4.506179 5.763676 5.426618 44 H 4.183665 2.295778 6.144686 3.359310 2.073718 45 H 3.538481 3.824739 6.766938 2.721898 2.044206 46 H 4.193575 4.642367 5.468556 2.623272 5.181299 47 H 3.433507 4.388078 6.569966 3.939847 5.961137 48 H 4.592881 3.471895 4.882130 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433066 0.000000 9 N 9.149704 11.238065 7.628200 0.000000 10 C 1.317537 1.358380 5.739681 9.921949 0.000000 11 C 2.200613 1.319532 5.666060 11.312315 2.087780 12 C 2.439961 3.603119 3.364709 10.017262 3.477301 13 C 3.301195 4.419311 2.967043 9.999659 4.296972 14 C 4.615595 5.900733 2.476406 10.045312 5.734073 15 C 5.743598 6.938585 3.180565 10.374808 6.788863 16 C 4.730065 6.442854 1.300684 8.885557 5.999746 17 C 6.069567 8.068450 2.302822 7.749391 7.381686 18 C 5.264906 7.383023 1.381667 6.857041 6.568143 19 C 8.225424 10.371442 6.488108 1.157412 9.082955 20 C 5.638406 7.871978 2.467404 5.383559 6.859853 21 C 6.541987 8.786742 3.729540 4.825831 7.718032 22 C 7.256042 9.501076 4.874456 3.505118 8.324556 23 C 7.174977 9.385389 5.086529 2.591370 8.152635 24 C 6.358986 8.532249 4.254286 3.505622 7.340998 25 C 5.538234 7.736867 2.876151 4.827002 6.653730 26 C 4.022535 4.375435 4.426659 11.337055 4.657480 27 C 4.394856 4.490079 5.188095 11.514242 4.783105 28 C 5.475418 5.062809 6.534027 12.829529 5.626631 29 C 6.165473 5.513496 7.204906 13.912950 6.296399 30 C 5.906855 5.416537 6.681885 13.776346 6.201190 31 C 4.902553 4.865366 5.356508 12.553131 5.429394 32 H 2.098305 2.151006 6.362252 9.626230 1.081065 33 H 3.229542 2.145963 6.159872 12.257998 3.146822 34 H 3.250985 5.040519 1.919403 8.150764 4.394061 35 H 5.092225 6.131472 3.316626 10.936889 6.147816 36 H 6.944518 8.962988 3.345285 7.701480 8.241095 37 H 6.912689 9.107583 4.065505 5.629622 8.111727 38 H 8.083619 10.306695 5.830596 3.487353 9.119191 39 H 6.614423 8.679345 4.894441 3.488307 7.477697 40 H 5.132655 7.229438 2.532396 5.639946 6.227030 41 H 4.190522 4.564301 4.939429 10.715968 4.592719 42 H 7.110792 6.237342 8.277522 14.915192 7.119306 43 H 6.700329 6.081482 7.437698 14.683031 6.966196 44 H 3.266165 3.955062 4.073613 10.944329 4.121105 45 H 2.527585 4.182785 2.756335 9.188872 3.751502 46 H 5.641510 6.970083 3.005502 9.657290 6.672238 47 H 6.642027 7.926302 3.474366 10.554368 7.748526 48 H 6.090406 6.952465 4.187067 11.338844 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976866 2.526379 1.506942 2.481671 17 C 7.239306 4.809214 4.825222 3.916772 4.664989 18 C 6.686716 4.391034 4.274907 3.672835 4.350954 19 C 10.358925 8.947584 8.922166 8.919689 9.277949 20 C 7.392116 5.362228 5.284754 4.937130 5.489370 21 C 8.368785 6.395393 6.521783 6.142926 6.775341 22 C 9.241271 7.469254 7.585891 7.340144 7.892917 23 C 9.242808 7.657949 7.619938 7.538549 7.942929 24 C 8.368354 6.821680 6.596042 6.599899 6.886204 25 C 7.400649 5.630767 5.344978 5.240325 5.575331 26 C 3.313266 2.515617 1.525463 2.537335 2.997963 27 C 3.739374 3.584010 2.536381 3.621036 3.662627 28 C 4.396826 4.719113 3.806072 4.763639 4.651825 29 C 4.696342 5.076619 4.348426 5.118541 5.091748 30 C 4.358714 4.386320 3.844262 4.417079 4.634070 31 C 3.668599 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638113 7.639218 33 H 1.080374 2.860539 3.598410 4.874904 5.922677 34 H 4.402960 2.664281 1.930554 2.481554 3.076701 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162170 5.770353 5.884758 4.952557 5.661503 37 H 8.609162 6.547604 6.810459 6.305235 7.047584 38 H 10.073013 8.327167 8.544876 8.268945 8.869983 39 H 8.618492 7.278235 6.938007 7.076282 7.229293 40 H 6.860671 5.149840 4.633918 4.619329 4.804885 41 H 4.035628 3.830582 2.733478 3.865120 3.816594 42 H 5.526366 6.123576 5.431235 6.168406 6.054538 43 H 4.998982 5.062660 4.689748 5.088637 5.344820 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183526 46 H 6.080232 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973047 4.402189 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161078 3.753894 2.487164 3.717337 1.398343 26 C 3.869690 6.254435 5.761812 10.288136 6.767202 27 C 4.877260 7.243169 6.561535 10.529914 7.377563 28 C 6.126795 8.530545 7.910202 11.865507 8.754874 29 C 6.576018 8.989349 8.553839 12.909685 9.549053 30 C 5.870178 8.219174 7.962878 12.722582 9.092997 31 C 4.531500 6.861738 6.611894 11.479019 7.764492 32 H 6.786232 7.985473 7.083667 8.881520 7.164883 33 H 5.739792 7.647114 7.230565 11.274442 8.085682 34 H 2.440164 4.189438 3.174840 7.094358 3.780336 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590108 2.148096 41 H 4.899689 7.145387 6.290314 9.774551 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618842 43 H 6.510983 8.775595 8.659551 13.611222 9.864639 44 H 3.387403 5.160515 5.010290 9.858620 6.122782 45 H 2.569721 3.956264 3.547287 8.105685 4.479184 46 H 2.769324 4.791370 4.198130 8.597382 5.102143 47 H 2.685117 4.464731 4.392228 9.448113 5.588220 48 H 3.436938 5.698741 5.407187 10.257754 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070634 9.025598 7.925010 6.718410 27 C 8.702098 9.608967 9.365621 8.151583 7.069299 28 C 10.082199 10.990370 10.724505 9.489507 8.430289 29 C 10.838899 11.846024 11.706388 10.526763 9.387013 30 C 10.316522 11.422562 11.444983 10.360299 9.132856 31 C 8.963028 10.091850 10.173767 9.140352 7.882257 32 H 7.933122 8.371703 8.094803 7.336812 6.841022 33 H 9.088249 10.046480 10.107288 9.217239 8.168704 34 H 5.104753 5.995501 5.839044 4.726597 3.538849 35 H 6.797028 8.065430 8.393814 7.543032 6.170842 36 H 2.929255 4.246314 5.260326 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263440 9.056063 8.681108 7.414161 6.432776 42 H 11.915607 12.911989 12.743964 11.543905 10.425613 43 H 11.040872 12.198993 12.304979 11.266963 10.007028 44 H 7.076620 8.228825 8.539798 7.771879 6.543412 45 H 5.409859 6.502993 6.797848 6.086210 4.904950 46 H 6.455264 7.444993 7.325328 6.172312 4.940632 47 H 6.782672 7.941592 8.097395 7.135834 5.821753 48 H 7.837334 8.942424 8.944942 7.838024 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612861 6.429519 7.189281 7.200359 33 H 3.166050 3.689822 4.094482 4.083593 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.308990 8.318830 9.600983 10.029784 9.215794 37 H 8.331410 9.142325 10.508203 11.150993 10.504456 38 H 10.045912 10.630000 12.013156 12.838780 12.368834 39 H 8.148956 8.191565 9.476939 10.606757 10.581680 40 H 5.904857 6.139098 7.478020 8.484424 8.322705 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319637 3.649048 4.727766 5.433469 5.217274 47 H 4.007838 4.724259 5.633816 5.956966 5.404929 48 H 2.671947 3.194773 3.927329 4.236447 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024661 4.982097 0.000000 35 H 2.827980 7.126648 4.779802 3.483582 0.000000 36 H 7.861022 8.796464 8.574202 5.230102 5.211526 37 H 9.129040 8.394202 9.261513 5.632517 6.806431 38 H 11.022691 9.124392 10.880904 7.017696 8.931499 39 H 9.437555 7.383338 9.494082 5.012714 8.081809 40 H 7.130686 6.480421 7.591308 2.756638 5.632992 41 H 3.363420 5.278906 4.253252 3.182828 4.521332 42 H 3.383811 7.967548 4.847936 6.933365 6.052490 43 H 2.132504 7.986103 4.103012 6.554082 4.562787 44 H 2.800208 5.158834 2.677561 3.644840 2.561069 45 H 4.099032 4.602617 3.783848 2.559407 3.028847 46 H 4.242162 7.415415 6.259520 2.653508 3.060121 47 H 4.428738 8.596353 6.840296 3.881573 2.514094 48 H 3.069375 7.887897 5.750520 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814938 10.099459 7.351517 5.456615 42 H 11.091051 12.233247 13.909936 11.582886 9.502763 43 H 9.723363 11.144998 13.113397 11.541169 9.239247 44 H 6.056168 7.087160 9.032622 8.286789 6.107842 45 H 4.864724 5.513092 7.318789 6.656090 4.598860 46 H 5.798917 6.885435 8.468951 6.399586 4.061880 47 H 5.351691 6.963061 8.869694 7.555526 5.164514 48 H 6.691903 8.110854 9.929636 8.105668 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974883 4.514111 0.000000 45 H 4.571362 7.187004 6.069619 1.770110 0.000000 46 H 3.490857 6.387169 6.050623 4.763284 4.411683 47 H 4.893550 6.870056 5.983103 4.908915 4.829180 48 H 3.557999 5.131492 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493015099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000006 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000157 0.000000706 0.000000232 2 9 0.000000379 0.000001111 0.000000664 3 9 -0.000000380 0.000000396 -0.000000082 4 8 -0.000000159 -0.000000049 -0.000000045 5 7 0.000000732 -0.000000199 0.000000355 6 7 0.000000724 -0.000000508 0.000000257 7 7 0.000001048 -0.000000499 0.000000466 8 7 -0.000000113 -0.000000006 -0.000000155 9 7 -0.000000526 -0.000002093 -0.000001200 10 6 0.000000978 -0.000000857 0.000000291 11 6 0.000000950 -0.000000084 0.000000474 12 6 0.000000420 0.000000153 0.000000389 13 6 0.000000111 0.000000376 0.000000151 14 6 -0.000000215 0.000000618 0.000000229 15 6 -0.000000617 0.000000846 -0.000000054 16 6 -0.000000472 0.000000619 -0.000000106 17 6 -0.000000078 0.000000299 0.000000029 18 6 -0.000000259 -0.000000120 0.000000112 19 6 -0.000000214 -0.000001911 -0.000000765 20 6 -0.000000208 -0.000000500 -0.000000335 21 6 -0.000000096 -0.000000668 -0.000000341 22 6 -0.000000229 -0.000001027 -0.000000474 23 6 -0.000000469 -0.000001282 -0.000000833 24 6 -0.000000482 -0.000001210 -0.000000910 25 6 -0.000000419 -0.000000778 -0.000000573 26 6 -0.000000037 0.000000559 0.000000203 27 6 -0.000000212 0.000000396 0.000000073 28 6 -0.000000125 0.000000548 0.000000108 29 6 -0.000000082 0.000000970 0.000000331 30 6 0.000000119 0.000001148 0.000000573 31 6 0.000000191 0.000000905 0.000000517 32 1 0.000001017 -0.000001141 0.000000176 33 1 0.000000945 0.000000178 0.000000652 34 1 -0.000000148 -0.000000119 -0.000000220 35 1 -0.000000007 0.000000938 0.000000374 36 1 -0.000000007 0.000000275 0.000000065 37 1 0.000000109 -0.000000468 -0.000000153 38 1 -0.000000013 -0.000001204 -0.000000504 39 1 -0.000000649 -0.000001417 -0.000000947 40 1 -0.000000556 -0.000000663 -0.000000585 41 1 -0.000000299 0.000000085 -0.000000162 42 1 -0.000000065 0.000001107 0.000000386 43 1 0.000000272 0.000001433 0.000000737 44 1 0.000000667 0.000000459 0.000000607 45 1 0.000000535 0.000000052 0.000000326 46 1 -0.000000789 0.000000546 -0.000000275 47 1 -0.000000770 0.000001063 -0.000000066 48 1 -0.000000659 0.000001021 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000626 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 0.000000064 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 102 168 DE= -2.36D-11 DEPred=-1.59D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00276 0.00334 0.00464 0.00558 0.00849 Eigenvalues --- 0.00875 0.01092 0.01339 0.01645 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02410 0.02480 Eigenvalues --- 0.02536 0.02974 0.03085 0.03442 0.04389 Eigenvalues --- 0.04898 0.05129 0.05251 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07246 0.07380 Eigenvalues --- 0.07658 0.08514 0.08580 0.09628 0.12861 Eigenvalues --- 0.15307 0.15658 0.15847 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16039 0.16091 0.16305 0.17528 0.17871 Eigenvalues --- 0.19203 0.19732 0.21539 0.22021 0.22185 Eigenvalues --- 0.22879 0.23102 0.23472 0.23517 0.23721 Eigenvalues --- 0.24174 0.24622 0.24978 0.25007 0.25095 Eigenvalues --- 0.25334 0.25775 0.25969 0.26690 0.28059 Eigenvalues --- 0.28460 0.29596 0.29781 0.30636 0.31588 Eigenvalues --- 0.33190 0.33691 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35062 0.35130 0.35352 0.35511 Eigenvalues --- 0.35542 0.35576 0.35607 0.35633 0.35736 Eigenvalues --- 0.35978 0.36052 0.36128 0.36624 0.37916 Eigenvalues --- 0.39833 0.40729 0.41336 0.42851 0.42913 Eigenvalues --- 0.43615 0.45501 0.46121 0.46345 0.47091 Eigenvalues --- 0.47203 0.47461 0.47643 0.48090 0.48370 Eigenvalues --- 0.48724 0.50114 0.51126 0.51463 0.52393 Eigenvalues --- 0.52884 0.53967 0.55837 0.56102 0.60226 Eigenvalues --- 0.66770 0.69127 1.30986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.17238298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75918048D-03 Skip linear search -- no minimum in search direction. 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 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15740 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27170 -0.00000 0.00000 0.00001 0.00001 1.27171 D6 -0.83567 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93453 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 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0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.488212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926467 6.673805 2 9 0 -1.988862 10.819377 2.821653 3 9 0 2.368175 9.375499 -0.054375 4 8 0 1.084423 8.418289 4.470446 5 7 0 1.125757 11.197772 5.089110 6 7 0 2.143708 10.918720 5.934792 7 7 0 2.701409 12.623966 4.566425 8 7 0 -0.492433 7.381492 6.490003 9 7 0 3.769460 4.254614 11.989852 10 6 0 3.060327 11.797220 5.582724 11 6 0 1.479430 12.213730 4.284222 12 6 0 -0.101796 10.427971 5.116081 13 6 0 -0.055050 9.191350 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369210 7.118126 3.444044 16 6 0 -1.478478 7.879643 5.803461 17 6 0 -2.193891 7.228603 8.034236 18 6 0 -0.874591 7.012638 7.765505 19 6 0 2.985449 4.722376 11.278425 20 6 0 0.120970 6.429657 8.682223 21 6 0 -0.114442 6.371273 10.060161 22 6 0 0.818269 5.809955 10.914100 23 6 0 2.013888 5.301684 10.397115 24 6 0 2.264341 5.361592 9.023609 25 6 0 1.322371 5.922090 8.177868 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179251 9.294633 1.966542 28 6 0 1.283848 9.733955 0.658687 29 6 0 0.321203 10.524498 0.058038 30 6 0 -0.790604 10.885526 0.808416 31 6 0 -0.892532 10.445707 2.114768 32 1 0 4.019112 11.848669 6.079500 33 1 0 0.823856 12.619181 3.527229 34 1 0 0.912127 7.972874 5.323133 35 1 0 -2.207681 8.975034 4.140840 36 1 0 -2.744157 7.002800 8.934847 37 1 0 -1.027487 6.782089 10.475317 38 1 0 0.628967 5.770810 11.980357 39 1 0 3.191547 4.967309 8.624385 40 1 0 1.511060 5.963152 7.112402 41 1 0 1.954138 8.677065 2.399314 42 1 0 0.441645 10.846926 -0.968927 43 1 0 -1.578962 11.502542 0.394451 44 1 0 -0.929835 11.080975 4.841707 45 1 0 -0.239778 10.104724 6.147098 46 1 0 -0.487224 6.499170 3.616942 47 1 0 -2.260318 6.514474 3.627478 48 1 0 -1.377452 7.428123 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917990 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482197 3.871098 5.596403 2.847802 0.000000 6 N 5.977693 5.174905 6.188864 3.085215 1.352505 7 N 7.665805 5.319719 5.658213 4.506836 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375504 9 N 9.341983 12.661368 13.162465 9.004837 10.139864 10 C 7.255067 5.837294 6.174196 4.069218 2.084599 11 C 6.630268 4.014022 5.260118 3.820481 1.343540 12 C 4.117918 2.996434 5.825982 2.421318 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847138 2.994433 5.875235 2.438871 3.849319 15 C 3.697750 3.804024 5.594883 2.960445 5.057135 16 C 1.734534 4.218258 7.165792 2.938627 4.278121 17 C 1.718371 6.332986 9.531382 4.986311 5.953834 18 C 2.540022 6.338338 8.789151 4.083014 5.355355 19 C 8.187359 11.551371 12.266415 7.976356 9.148597 20 C 3.984786 7.620191 9.489787 4.756255 6.054335 21 C 4.699646 8.700292 10.839401 6.072270 7.038788 22 C 6.072254 9.922802 11.637129 6.956646 7.940631 23 C 6.758154 10.190906 11.222974 6.760365 7.982953 24 C 6.291544 9.292007 9.926330 5.609536 7.130052 25 C 4.977342 7.977263 8.988302 4.475780 6.116527 26 C 5.273662 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139290 30 C 6.924163 2.343783 3.605895 4.797233 4.700456 31 C 5.610798 1.356928 4.059894 3.683476 3.672303 32 H 8.043512 6.911495 6.816641 4.792595 3.126666 33 H 6.810103 3.412992 5.072897 4.313357 2.133313 34 H 4.118308 4.772391 5.745001 0.977321 3.240428 35 H 2.847626 2.278100 6.220825 3.355078 4.117231 36 H 2.453611 7.246231 10.609984 6.049174 6.882130 37 H 4.423353 8.706464 11.363570 6.572351 7.290127 38 H 6.768855 10.780673 12.682799 7.975923 8.785670 39 H 7.115205 9.734220 9.768878 5.796935 7.455490 40 H 4.919317 7.364978 7.983825 3.631756 5.625248 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106629 43 H 7.360451 2.554612 4.506179 5.763676 5.426621 44 H 4.183654 2.295776 6.144683 3.359310 2.073719 45 H 3.538464 3.824736 6.766939 2.721899 2.044206 46 H 4.193583 4.642369 5.468559 2.623273 5.181298 47 H 3.433521 4.388079 6.569967 3.939847 5.961137 48 H 4.592889 3.471897 4.882131 3.367058 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433064 0.000000 9 N 9.149707 11.238063 7.628200 0.000000 10 C 1.317537 1.358380 5.739679 9.921948 0.000000 11 C 2.200613 1.319532 5.666060 11.312316 2.087780 12 C 2.439961 3.603120 3.364713 10.017269 3.477301 13 C 3.301198 4.419310 2.967044 9.999660 4.296974 14 C 4.615595 5.900733 2.476405 10.045311 5.734074 15 C 5.743599 6.938584 3.180560 10.374799 6.788864 16 C 4.730060 6.442850 1.300684 8.885557 5.999741 17 C 6.069547 8.068434 2.302822 7.749391 7.381665 18 C 5.264895 7.383014 1.381667 6.857041 6.568131 19 C 8.225426 10.371439 6.488108 1.157412 9.082953 20 C 5.638398 7.871971 2.467404 5.383559 6.859843 21 C 6.541956 8.786713 3.729538 4.825831 7.717998 22 C 7.256017 9.501050 4.874454 3.505118 8.324526 23 C 7.174976 9.385385 5.086528 2.591370 8.152630 24 C 6.359010 8.532268 4.254287 3.505622 7.341021 25 C 5.538258 7.736886 2.876153 4.827002 6.653752 26 C 4.022543 4.375438 4.426659 11.337055 4.657487 27 C 4.394866 4.490079 5.188095 11.514239 4.783113 28 C 5.475428 5.062811 6.534026 12.829526 5.626641 29 C 6.165483 5.513501 7.204906 13.912948 6.296411 30 C 5.906863 5.416545 6.681885 13.776345 6.201200 31 C 4.902559 4.865372 5.356508 12.553131 5.429402 32 H 2.098305 2.151006 6.362250 9.626227 1.081065 33 H 3.229542 2.145963 6.159873 12.258000 3.146822 34 H 3.250989 5.040515 1.919402 8.150764 4.394062 35 H 5.092226 6.131475 3.316627 10.936890 6.147818 36 H 6.944493 8.962969 3.345285 7.701480 8.241069 37 H 6.912638 9.107536 4.065501 5.629622 8.111673 38 H 8.083581 10.306656 5.830593 3.487354 9.119147 39 H 6.614468 8.679383 4.894443 3.488307 7.477741 40 H 5.132706 7.229480 2.532400 5.639946 6.227078 41 H 4.190532 4.564297 4.939429 10.715964 4.592725 42 H 7.110802 6.237348 8.277522 14.915189 7.119318 43 H 6.700336 6.081491 7.437698 14.683031 6.966206 44 H 3.266164 3.955064 4.073619 10.944338 4.121105 45 H 2.527582 4.182785 2.756341 9.188882 3.751500 46 H 5.641512 6.970081 3.005495 9.657278 6.672238 47 H 6.642028 7.926301 3.474361 10.554358 7.748527 48 H 6.090410 6.952466 4.187062 11.338834 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897951 3.918816 2.562575 1.535152 0.000000 16 C 5.462748 2.976864 2.526379 1.506942 2.481672 17 C 7.239294 4.809204 4.825218 3.916772 4.664994 18 C 6.686711 4.391031 4.274905 3.672834 4.350953 19 C 10.358926 8.947590 8.922167 8.919687 9.277941 20 C 7.392112 5.362229 5.284753 4.937129 5.489366 21 C 8.368763 6.395380 6.521774 6.142923 6.775340 22 C 9.241253 7.469245 7.585884 7.340141 7.892915 23 C 9.242807 7.657954 7.619938 7.538548 7.942922 24 C 8.368373 6.821698 6.596051 6.599899 6.886192 25 C 7.400667 5.630786 5.344988 5.240326 5.575320 26 C 3.313264 2.515617 1.525463 2.537335 2.997964 27 C 3.739368 3.584010 2.536381 3.621036 3.662628 28 C 4.396821 4.719113 3.806072 4.763640 4.651827 29 C 4.696341 5.076618 4.348426 5.118541 5.091749 30 C 4.358716 4.386319 3.844262 4.417079 4.634072 31 C 3.668602 3.103782 2.557277 3.122684 3.614830 32 H 3.131499 4.464128 5.221928 6.638114 7.639220 33 H 1.080373 2.860539 3.598405 4.874904 5.922674 34 H 4.402956 2.664284 1.930554 2.481553 3.076697 35 H 4.909632 2.738042 2.163825 1.091717 2.153292 36 H 8.162155 5.770341 5.884753 4.952558 5.661510 37 H 8.609124 6.547578 6.810443 6.305230 7.047588 38 H 10.072983 8.327151 8.544864 8.268941 8.869983 39 H 8.618526 7.278265 6.938022 7.076284 7.229277 40 H 6.860709 5.149874 4.633938 4.619331 4.804869 41 H 4.035619 3.830582 2.733478 3.865120 3.816595 42 H 5.526366 6.123575 5.431235 6.168406 6.054540 43 H 4.998986 5.062659 4.689747 5.088637 5.344822 44 H 2.720015 1.089653 2.184922 2.812924 4.225007 45 H 3.297558 1.089277 2.176729 2.737804 4.183526 46 H 6.080229 4.222730 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717549 3.027127 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933601 3.763200 2.452099 2.418956 25 C 4.161079 3.753892 2.487163 3.717337 1.398343 26 C 3.869689 6.254432 5.761811 10.288136 6.767201 27 C 4.877260 7.243167 6.561534 10.529912 7.377561 28 C 6.126795 8.530544 7.910201 11.865505 8.754873 29 C 6.576017 8.989348 8.553838 12.909683 9.549052 30 C 5.870177 8.219171 7.962876 12.722582 9.092996 31 C 4.531498 6.861735 6.611892 11.479019 7.764491 32 H 6.786226 7.985450 7.083653 8.881516 7.164870 33 H 5.739790 7.647107 7.230562 11.274443 8.085680 34 H 2.440163 4.189435 3.174837 7.094357 3.780335 35 H 2.120360 4.267170 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820193 2.742034 2.723897 4.581600 2.158321 38 H 6.858757 5.066118 4.644115 2.673000 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022164 2.686874 4.590109 2.148096 41 H 4.899689 7.145386 6.290313 9.774548 6.919993 42 H 7.639167 10.054613 9.629358 13.927623 10.618841 43 H 6.510982 8.775591 8.659550 13.611223 9.864638 44 H 3.387404 5.160509 5.010290 9.858629 6.122786 45 H 2.569718 3.956251 3.547284 8.105694 4.479187 46 H 2.769324 4.791375 4.198128 8.597370 5.102137 47 H 2.685119 4.464740 4.392228 9.448104 5.588217 48 H 3.436939 5.698746 5.407186 10.257744 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422006 1.397439 0.000000 25 C 2.410234 2.784540 2.405859 1.384465 0.000000 26 C 8.031660 9.070627 9.025598 7.925018 6.718418 27 C 8.702088 9.608958 9.365619 8.151590 7.069306 28 C 10.082190 10.990361 10.724503 9.489512 8.430295 29 C 10.838890 11.846016 11.706387 10.526768 9.387020 30 C 10.316514 11.422554 11.444982 10.360305 9.132863 31 C 8.963020 10.091843 10.173767 9.140359 7.882265 32 H 7.933082 8.371667 8.094796 7.336835 6.841045 33 H 9.088232 10.046465 10.107289 9.217255 8.168720 34 H 5.104743 5.995493 5.839043 4.726605 3.538859 35 H 6.797027 8.065429 8.393814 7.543034 6.170844 36 H 2.929260 4.246317 5.260325 5.271290 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263431 9.056054 8.681106 7.414167 6.432784 42 H 11.915598 12.911981 12.743962 11.543911 10.425619 43 H 11.040865 12.198987 12.304979 11.266970 10.007035 44 H 7.076611 8.228820 8.539805 7.771898 6.543431 45 H 5.409845 6.502985 6.797856 6.086233 4.904973 46 H 6.455261 7.444988 7.325318 6.172296 4.940617 47 H 6.782676 7.941593 8.097387 7.135818 5.821737 48 H 7.837332 8.942420 8.944933 7.838012 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625838 5.612873 6.429534 7.189296 7.200372 33 H 3.166042 3.689806 4.094466 4.083582 3.606104 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989201 5.046323 4.094281 36 H 7.308986 8.318827 9.600982 10.029782 9.215791 37 H 8.331394 9.142309 10.508188 11.150978 10.504442 38 H 10.045900 10.629987 12.013143 12.838768 12.368822 39 H 8.148969 8.191578 9.476950 10.606769 10.581692 40 H 5.904874 6.139115 7.478036 8.484438 8.322720 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988211 4.920621 4.975767 4.040424 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319639 3.649050 4.727769 5.433473 5.217277 47 H 4.007838 4.724259 5.633817 5.956967 5.404930 48 H 2.671947 3.194773 3.927330 4.236449 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466194 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434559 5.024663 4.982091 0.000000 35 H 2.827979 7.126649 4.779806 3.483581 0.000000 36 H 7.861018 8.796434 8.574193 5.230098 5.211526 37 H 9.129025 8.394141 9.261482 5.632501 6.806428 38 H 11.022680 9.124339 10.880880 7.017684 8.931497 39 H 9.437568 7.383388 9.494110 5.012728 8.081813 40 H 7.130702 6.480472 7.591340 2.756662 5.632995 41 H 3.363420 5.278916 4.253235 3.182828 4.521331 42 H 3.383811 7.967565 4.847926 6.933365 6.052489 43 H 2.132504 7.986115 4.103013 6.554082 4.562786 44 H 2.800206 5.158834 2.677567 3.644843 2.561072 45 H 4.099030 4.602614 3.783851 2.559411 3.028847 46 H 4.242165 7.415416 6.259514 2.653502 3.060122 47 H 4.428739 8.596354 6.840295 3.881570 2.514094 48 H 3.069377 7.887901 5.750516 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708598 2.455946 0.000000 39 H 6.282690 4.951730 4.298252 0.000000 40 H 4.744370 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814922 10.099445 7.351530 5.456633 42 H 11.091049 12.233232 13.909924 11.582897 9.502777 43 H 9.723359 11.144984 13.113387 11.541181 9.239261 44 H 6.056159 7.087138 9.032609 8.286818 6.107874 45 H 4.864709 5.513064 7.318773 6.656124 4.598898 46 H 5.798923 6.885437 8.468949 6.399566 4.061858 47 H 5.351703 6.963073 8.869700 7.555503 5.164488 48 H 6.691910 8.110856 9.929634 8.105653 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974881 4.514108 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490859 6.387172 6.050626 4.763285 4.411683 47 H 4.893550 6.870057 5.983104 4.908917 4.829179 48 H 3.557998 5.131494 4.544770 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494499600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000217 0.000000748 0.000000308 2 9 0.000000328 0.000001139 0.000000671 3 9 -0.000000385 0.000000389 -0.000000080 4 8 -0.000000126 -0.000000031 -0.000000161 5 7 0.000000708 -0.000000121 0.000000405 6 7 0.000000745 -0.000000684 0.000000178 7 7 0.000001083 -0.000000532 0.000000440 8 7 -0.000000296 0.000000112 -0.000000057 9 7 -0.000000495 -0.000002115 -0.000001150 10 6 0.000000911 -0.000000742 0.000000245 11 6 0.000000879 -0.000000148 0.000000569 12 6 0.000000580 0.000000214 0.000000381 13 6 -0.000000019 0.000000302 0.000000173 14 6 -0.000000138 0.000000720 0.000000093 15 6 -0.000000638 0.000000834 -0.000000055 16 6 0.000000167 0.000000301 0.000000282 17 6 -0.000000066 0.000000233 0.000000081 18 6 -0.000000078 -0.000000013 -0.000000348 19 6 -0.000000403 -0.000001780 -0.000000971 20 6 -0.000000244 -0.000000517 -0.000000345 21 6 -0.000000085 -0.000000693 -0.000000360 22 6 -0.000000180 -0.000001126 -0.000000556 23 6 -0.000000336 -0.000001358 -0.000000763 24 6 -0.000000493 -0.000001133 -0.000000758 25 6 -0.000000479 -0.000000724 -0.000000559 26 6 0.000000056 0.000000553 0.000000254 27 6 -0.000000143 0.000000355 0.000000008 28 6 -0.000000273 0.000000602 0.000000106 29 6 -0.000000007 0.000000941 0.000000376 30 6 0.000000169 0.000001131 0.000000514 31 6 0.000000146 0.000000970 0.000000441 32 1 0.000001015 -0.000001172 0.000000159 33 1 0.000000945 0.000000225 0.000000679 34 1 -0.000000194 -0.000000160 -0.000000107 35 1 -0.000000036 0.000000971 0.000000362 36 1 -0.000000068 0.000000253 0.000000094 37 1 0.000000048 -0.000000531 -0.000000148 38 1 -0.000000060 -0.000001269 -0.000000514 39 1 -0.000000635 -0.000001332 -0.000000942 40 1 -0.000000519 -0.000000591 -0.000000574 41 1 -0.000000308 0.000000071 -0.000000152 42 1 -0.000000072 0.000001097 0.000000408 43 1 0.000000273 0.000001440 0.000000746 44 1 0.000000648 0.000000477 0.000000582 45 1 0.000000520 0.000000034 0.000000360 46 1 -0.000000781 0.000000570 -0.000000252 47 1 -0.000000788 0.000001059 -0.000000054 48 1 -0.000000659 0.000001031 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000624 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 0.000000063 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= 4.05D-11 DEPred=-1.49D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00276 0.00334 0.00464 0.00558 0.00849 Eigenvalues --- 0.00875 0.01092 0.01339 0.01645 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02410 0.02480 Eigenvalues --- 0.02536 0.02974 0.03085 0.03442 0.04389 Eigenvalues --- 0.04898 0.05129 0.05251 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07246 0.07380 Eigenvalues --- 0.07658 0.08514 0.08580 0.09628 0.12861 Eigenvalues --- 0.15307 0.15658 0.15847 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16039 0.16091 0.16305 0.17528 0.17871 Eigenvalues --- 0.19203 0.19732 0.21539 0.22021 0.22185 Eigenvalues --- 0.22879 0.23102 0.23472 0.23517 0.23721 Eigenvalues --- 0.24174 0.24622 0.24978 0.25007 0.25095 Eigenvalues --- 0.25334 0.25775 0.25969 0.26690 0.28059 Eigenvalues --- 0.28460 0.29596 0.29781 0.30636 0.31588 Eigenvalues --- 0.33190 0.33691 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35062 0.35130 0.35352 0.35511 Eigenvalues --- 0.35542 0.35576 0.35607 0.35633 0.35736 Eigenvalues --- 0.35978 0.36052 0.36128 0.36624 0.37916 Eigenvalues --- 0.39833 0.40729 0.41336 0.42851 0.42913 Eigenvalues --- 0.43615 0.45501 0.46121 0.46345 0.47091 Eigenvalues --- 0.47203 0.47461 0.47643 0.48090 0.48370 Eigenvalues --- 0.48724 0.50114 0.51126 0.51463 0.52393 Eigenvalues --- 0.52884 0.53967 0.55837 0.56102 0.60226 Eigenvalues --- 0.66770 0.69127 1.30986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.53618885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75918050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 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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 0.000018 0.000004 NO Predicted change in Energy=-1.579239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926455 6.673802 2 9 0 -1.988857 10.819385 2.821658 3 9 0 2.368168 9.375490 -0.054380 4 8 0 1.084421 8.418283 4.470443 5 7 0 1.125766 11.197769 5.089107 6 7 0 2.143725 10.918710 5.934777 7 7 0 2.701415 12.623964 4.566414 8 7 0 -0.492433 7.381497 6.490006 9 7 0 3.769460 4.254627 11.989861 10 6 0 3.060341 11.797211 5.582705 11 6 0 1.479432 12.213731 4.284221 12 6 0 -0.101787 10.427969 5.116083 13 6 0 -0.055049 9.191349 4.179926 14 6 0 -1.351266 8.339409 4.374020 15 6 0 -1.369219 7.118132 3.444045 16 6 0 -1.478478 7.879644 5.803463 17 6 0 -2.193896 7.228590 8.034233 18 6 0 -0.874593 7.012635 7.765505 19 6 0 2.985449 4.722386 11.278432 20 6 0 0.120968 6.429657 8.682225 21 6 0 -0.114458 6.371247 10.060160 22 6 0 0.818254 5.809931 10.914100 23 6 0 2.013888 5.301690 10.397120 24 6 0 2.264355 5.361625 9.023618 25 6 0 1.322384 5.922119 8.177875 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179248 9.294628 1.966540 28 6 0 1.283843 9.733950 0.658685 29 6 0 0.321201 10.524498 0.058038 30 6 0 -0.790604 10.885530 0.808418 31 6 0 -0.892530 10.445711 2.114770 32 1 0 4.019132 11.848655 6.079472 33 1 0 0.823851 12.619189 3.527237 34 1 0 0.912127 7.972872 5.323133 35 1 0 -2.207680 8.975042 4.140847 36 1 0 -2.744164 7.002781 8.934840 37 1 0 -1.027516 6.782039 10.475312 38 1 0 0.628940 5.770765 11.980354 39 1 0 3.191572 4.967365 8.624399 40 1 0 1.511084 5.963201 7.112412 41 1 0 1.954133 8.677057 2.399310 42 1 0 0.441642 10.846925 -0.968927 43 1 0 -1.578960 11.502549 0.394456 44 1 0 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6.332991 9.531383 4.986314 5.953848 18 C 2.540022 6.338340 8.789152 4.083016 5.355361 19 C 8.187359 11.551370 12.266419 7.976358 9.148593 20 C 3.984786 7.620191 9.489789 4.756257 6.054338 21 C 4.699645 8.700299 10.839410 6.072282 7.038809 22 C 6.072253 9.922807 11.637138 6.956656 7.940649 23 C 6.758154 10.190905 11.222977 6.760367 7.982951 24 C 6.291545 9.291999 9.926325 5.609528 7.130030 25 C 4.977343 7.977254 8.988296 4.475770 6.116505 26 C 5.273665 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654524 3.657216 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924166 2.343784 3.605895 4.797233 4.700453 31 C 5.610803 1.356928 4.059894 3.683476 3.672300 32 H 8.043533 6.911489 6.816624 4.792594 3.126666 33 H 6.810111 3.412984 5.072916 4.313368 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240427 35 H 2.847626 2.278101 6.220826 3.355078 4.117229 36 H 2.453610 7.246237 10.609984 6.049178 6.882147 37 H 4.423351 8.706478 11.363585 6.572369 7.290165 38 H 6.768853 10.780683 12.682814 7.975937 8.785698 39 H 7.115206 9.734207 9.768867 5.796919 7.455453 40 H 4.919320 7.364963 7.983810 3.631731 5.625205 41 H 6.569766 4.507229 2.584536 2.261184 3.778251 42 H 8.867651 4.502956 2.590950 5.991511 6.106626 43 H 7.360454 2.554612 4.506179 5.763676 5.426618 44 H 4.183665 2.295778 6.144686 3.359310 2.073718 45 H 3.538482 3.824739 6.766938 2.721898 2.044206 46 H 4.193574 4.642367 5.468556 2.623272 5.181299 47 H 3.433506 4.388078 6.569966 3.939847 5.961137 48 H 4.592880 3.471895 4.882130 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433065 0.000000 9 N 9.149703 11.238064 7.628201 0.000000 10 C 1.317537 1.358380 5.739681 9.921949 0.000000 11 C 2.200613 1.319532 5.666059 11.312314 2.087780 12 C 2.439961 3.603119 3.364709 10.017262 3.477301 13 C 3.301195 4.419311 2.967043 9.999659 4.296972 14 C 4.615595 5.900733 2.476406 10.045313 5.734073 15 C 5.743598 6.938585 3.180566 10.374809 6.788863 16 C 4.730066 6.442854 1.300684 8.885557 5.999746 17 C 6.069568 8.068450 2.302822 7.749391 7.381686 18 C 5.264906 7.383023 1.381667 6.857042 6.568143 19 C 8.225424 10.371441 6.488109 1.157412 9.082955 20 C 5.638406 7.871978 2.467404 5.383559 6.859853 21 C 6.541987 8.786743 3.729540 4.825831 7.718033 22 C 7.256043 9.501076 4.874456 3.505118 8.324557 23 C 7.174976 9.385388 5.086529 2.591370 8.152634 24 C 6.358985 8.532247 4.254286 3.505622 7.340997 25 C 5.538232 7.736866 2.876151 4.827002 6.653729 26 C 4.022535 4.375435 4.426659 11.337055 4.657480 27 C 4.394856 4.490079 5.188095 11.514242 4.783104 28 C 5.475417 5.062809 6.534027 12.829529 5.626630 29 C 6.165473 5.513495 7.204906 13.912950 6.296399 30 C 5.906855 5.416537 6.681885 13.776346 6.201190 31 C 4.902552 4.865366 5.356508 12.553131 5.429394 32 H 2.098305 2.151006 6.362252 9.626229 1.081065 33 H 3.229542 2.145963 6.159872 12.257998 3.146822 34 H 3.250985 5.040519 1.919403 8.150764 4.394061 35 H 5.092225 6.131472 3.316626 10.936889 6.147816 36 H 6.944519 8.962989 3.345285 7.701480 8.241095 37 H 6.912690 9.107584 4.065505 5.629622 8.111728 38 H 8.083620 10.306696 5.830596 3.487353 9.119192 39 H 6.614421 8.679343 4.894441 3.488307 7.477695 40 H 5.132653 7.229437 2.532396 5.639946 6.227028 41 H 4.190522 4.564301 4.939429 10.715968 4.592719 42 H 7.110792 6.237342 8.277522 14.915192 7.119306 43 H 6.700329 6.081481 7.437698 14.683031 6.966195 44 H 3.266165 3.955062 4.073613 10.944329 4.121105 45 H 2.527585 4.182785 2.756335 9.188871 3.751502 46 H 5.641510 6.970083 3.005502 9.657291 6.672238 47 H 6.642027 7.926302 3.474367 10.554369 7.748526 48 H 6.090406 6.952465 4.187067 11.338845 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976866 2.526379 1.506942 2.481671 17 C 7.239306 4.809214 4.825222 3.916772 4.664988 18 C 6.686717 4.391034 4.274907 3.672835 4.350954 19 C 10.358925 8.947584 8.922166 8.919689 9.277950 20 C 7.392116 5.362228 5.284754 4.937130 5.489370 21 C 8.368786 6.395393 6.521783 6.142926 6.775341 22 C 9.241272 7.469254 7.585891 7.340144 7.892918 23 C 9.242807 7.657948 7.619938 7.538549 7.942930 24 C 8.368353 6.821679 6.596042 6.599899 6.886204 25 C 7.400648 5.630766 5.344978 5.240325 5.575332 26 C 3.313266 2.515617 1.525463 2.537335 2.997963 27 C 3.739374 3.584011 2.536381 3.621036 3.662627 28 C 4.396826 4.719113 3.806072 4.763639 4.651825 29 C 4.696342 5.076619 4.348426 5.118541 5.091747 30 C 4.358714 4.386320 3.844262 4.417079 4.634070 31 C 3.668599 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638113 7.639218 33 H 1.080374 2.860539 3.598410 4.874904 5.922677 34 H 4.402960 2.664281 1.930554 2.481554 3.076702 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162170 5.770353 5.884758 4.952557 5.661503 37 H 8.609163 6.547604 6.810460 6.305235 7.047584 38 H 10.073014 8.327168 8.544876 8.268945 8.869983 39 H 8.618491 7.278234 6.938006 7.076282 7.229293 40 H 6.860670 5.149839 4.633917 4.619329 4.804886 41 H 4.035628 3.830582 2.733478 3.865120 3.816594 42 H 5.526366 6.123576 5.431235 6.168406 6.054538 43 H 4.998981 5.062660 4.689748 5.088637 5.344820 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183526 46 H 6.080232 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161077 3.753894 2.487164 3.717338 1.398343 26 C 3.869690 6.254435 5.761812 10.288137 6.767202 27 C 4.877260 7.243169 6.561536 10.529914 7.377563 28 C 6.126795 8.530545 7.910202 11.865508 8.754875 29 C 6.576018 8.989349 8.553839 12.909685 9.549053 30 C 5.870178 8.219174 7.962878 12.722582 9.092997 31 C 4.531500 6.861738 6.611894 11.479019 7.764492 32 H 6.786232 7.985474 7.083667 8.881520 7.164883 33 H 5.739792 7.647114 7.230566 11.274441 8.085682 34 H 2.440164 4.189438 3.174840 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590109 2.148096 41 H 4.899689 7.145387 6.290314 9.774551 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618843 43 H 6.510983 8.775595 8.659551 13.611223 9.864639 44 H 3.387403 5.160516 5.010290 9.858620 6.122782 45 H 2.569721 3.956264 3.547287 8.105684 4.479184 46 H 2.769324 4.791370 4.198130 8.597383 5.102144 47 H 2.685117 4.464731 4.392228 9.448114 5.588220 48 H 3.436938 5.698741 5.407187 10.257754 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070635 9.025598 7.925010 6.718409 27 C 8.702098 9.608967 9.365621 8.151583 7.069299 28 C 10.082200 10.990370 10.724505 9.489506 8.430289 29 C 10.838899 11.846024 11.706389 10.526762 9.387013 30 C 10.316523 11.422562 11.444983 10.360299 9.132856 31 C 8.963028 10.091850 10.173767 9.140352 7.882257 32 H 7.933123 8.371704 8.094803 7.336810 6.841021 33 H 9.088249 10.046480 10.107288 9.217238 8.168703 34 H 5.104753 5.995501 5.839044 4.726597 3.538849 35 H 6.797028 8.065430 8.393813 7.543032 6.170842 36 H 2.929255 4.246313 5.260326 5.271294 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263441 9.056063 8.681109 7.414161 6.432776 42 H 11.915607 12.911989 12.743964 11.543905 10.425613 43 H 11.040872 12.198993 12.304979 11.266963 10.007028 44 H 7.076620 8.228825 8.539797 7.771878 6.543411 45 H 5.409859 6.502993 6.797848 6.086209 4.904949 46 H 6.455264 7.444993 7.325329 6.172313 4.940633 47 H 6.782672 7.941592 8.097395 7.135835 5.821754 48 H 7.837334 8.942424 8.944942 7.838024 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612861 6.429519 7.189281 7.200359 33 H 3.166050 3.689822 4.094482 4.083593 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.308990 8.318830 9.600983 10.029784 9.215794 37 H 8.331410 9.142325 10.508203 11.150993 10.504456 38 H 10.045913 10.630000 12.013156 12.838781 12.368834 39 H 8.148955 8.191565 9.476938 10.606757 10.581679 40 H 5.904857 6.139097 7.478020 8.484424 8.322705 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319637 3.649048 4.727766 5.433469 5.217274 47 H 4.007838 4.724259 5.633816 5.956966 5.404929 48 H 2.671947 3.194773 3.927329 4.236447 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024661 4.982097 0.000000 35 H 2.827980 7.126648 4.779802 3.483582 0.000000 36 H 7.861022 8.796465 8.574202 5.230102 5.211526 37 H 9.129040 8.394204 9.261513 5.632517 6.806431 38 H 11.022691 9.124393 10.880904 7.017696 8.931499 39 H 9.437554 7.383336 9.494080 5.012714 8.081809 40 H 7.130686 6.480419 7.591307 2.756637 5.632991 41 H 3.363420 5.278906 4.253252 3.182828 4.521332 42 H 3.383811 7.967548 4.847937 6.933365 6.052490 43 H 2.132504 7.986102 4.103012 6.554082 4.562787 44 H 2.800208 5.158834 2.677561 3.644840 2.561069 45 H 4.099032 4.602617 3.783848 2.559407 3.028847 46 H 4.242162 7.415415 6.259520 2.653508 3.060121 47 H 4.428738 8.596353 6.840296 3.881574 2.514094 48 H 3.069375 7.887897 5.750520 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317037 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814939 10.099459 7.351517 5.456615 42 H 11.091051 12.233247 13.909937 11.582885 9.502763 43 H 9.723363 11.144998 13.113398 11.541168 9.239247 44 H 6.056168 7.087160 9.032623 8.286788 6.107841 45 H 4.864724 5.513093 7.318789 6.656089 4.598858 46 H 5.798916 6.885435 8.468951 6.399587 4.061881 47 H 5.351691 6.963060 8.869694 7.555527 5.164515 48 H 6.691903 8.110854 9.929636 8.105669 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490857 6.387169 6.050623 4.763284 4.411683 47 H 4.893550 6.870056 5.983103 4.908915 4.829180 48 H 3.557999 5.131492 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492889062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000006 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1283 220. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000132 0.000000714 0.000000236 2 9 0.000000380 0.000001109 0.000000665 3 9 -0.000000381 0.000000398 -0.000000080 4 8 -0.000000155 -0.000000048 -0.000000045 5 7 0.000000733 -0.000000181 0.000000348 6 7 0.000000722 -0.000000513 0.000000257 7 7 0.000001035 -0.000000493 0.000000465 8 7 -0.000000129 -0.000000007 -0.000000154 9 7 -0.000000345 -0.000002202 -0.000001036 10 6 0.000000981 -0.000000858 0.000000295 11 6 0.000000959 -0.000000100 0.000000472 12 6 0.000000426 0.000000150 0.000000391 13 6 0.000000109 0.000000376 0.000000153 14 6 -0.000000219 0.000000618 0.000000216 15 6 -0.000000616 0.000000848 -0.000000053 16 6 -0.000000425 0.000000596 -0.000000070 17 6 -0.000000106 0.000000303 0.000000042 18 6 -0.000000247 -0.000000092 0.000000027 19 6 -0.000000779 -0.000001573 -0.000001276 20 6 -0.000000221 -0.000000495 -0.000000344 21 6 -0.000000082 -0.000000684 -0.000000247 22 6 0.000000057 -0.000001150 -0.000000559 23 6 -0.000000287 -0.000001389 -0.000000674 24 6 -0.000000514 -0.000001241 -0.000000593 25 6 -0.000000335 -0.000000822 -0.000000576 26 6 -0.000000039 0.000000557 0.000000208 27 6 -0.000000201 0.000000394 0.000000063 28 6 -0.000000131 0.000000551 0.000000108 29 6 -0.000000081 0.000000968 0.000000334 30 6 0.000000126 0.000001146 0.000000567 31 6 0.000000180 0.000000913 0.000000515 32 1 0.000001017 -0.000001139 0.000000177 33 1 0.000000948 0.000000176 0.000000653 34 1 -0.000000152 -0.000000122 -0.000000215 35 1 -0.000000011 0.000000942 0.000000372 36 1 -0.000000012 0.000000273 0.000000075 37 1 0.000000085 -0.000000452 -0.000000156 38 1 -0.000000038 -0.000001183 -0.000000552 39 1 -0.000000700 -0.000001393 -0.000000965 40 1 -0.000000569 -0.000000657 -0.000000608 41 1 -0.000000299 0.000000086 -0.000000161 42 1 -0.000000066 0.000001106 0.000000388 43 1 0.000000272 0.000001432 0.000000738 44 1 0.000000663 0.000000461 0.000000604 45 1 0.000000534 0.000000050 0.000000328 46 1 -0.000000789 0.000000546 -0.000000275 47 1 -0.000000772 0.000001062 -0.000000066 48 1 -0.000000659 0.000001022 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002202 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000071 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 102 170 DE= -2.05D-11 DEPred=-1.58D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00853 Eigenvalues --- 0.00877 0.01095 0.01340 0.01649 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02415 0.02481 Eigenvalues --- 0.02536 0.02976 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05134 0.05250 0.05502 0.05565 Eigenvalues --- 0.05624 0.05994 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08512 0.08578 0.09628 0.12863 Eigenvalues --- 0.15307 0.15663 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16303 0.17529 0.17870 Eigenvalues --- 0.19203 0.19733 0.21545 0.22021 0.22186 Eigenvalues --- 0.22891 0.23102 0.23472 0.23518 0.23720 Eigenvalues --- 0.24173 0.24622 0.24978 0.25007 0.25094 Eigenvalues --- 0.25335 0.25775 0.25971 0.26679 0.28040 Eigenvalues --- 0.28463 0.29597 0.29780 0.30632 0.31582 Eigenvalues --- 0.33190 0.33679 0.34470 0.34583 0.34713 Eigenvalues --- 0.34761 0.35059 0.35131 0.35348 0.35512 Eigenvalues --- 0.35542 0.35577 0.35607 0.35637 0.35736 Eigenvalues --- 0.35976 0.36051 0.36128 0.36626 0.37916 Eigenvalues --- 0.39799 0.40724 0.41269 0.42840 0.42988 Eigenvalues --- 0.43622 0.45516 0.46120 0.46326 0.47088 Eigenvalues --- 0.47205 0.47462 0.47677 0.48098 0.48376 Eigenvalues --- 0.48725 0.50141 0.51120 0.51455 0.52394 Eigenvalues --- 0.52884 0.53965 0.55835 0.56113 0.60226 Eigenvalues --- 0.66767 0.69120 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-9.82286876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75858939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 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0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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=-1.749018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926467 6.673805 2 9 0 -1.988862 10.819376 2.821653 3 9 0 2.368176 9.375500 -0.054375 4 8 0 1.084423 8.418290 4.470446 5 7 0 1.125757 11.197772 5.089111 6 7 0 2.143707 10.918721 5.934793 7 7 0 2.701409 12.623966 4.566425 8 7 0 -0.492433 7.381492 6.490003 9 7 0 3.769460 4.254614 11.989851 10 6 0 3.060326 11.797221 5.582725 11 6 0 1.479430 12.213729 4.284222 12 6 0 -0.101796 10.427971 5.116081 13 6 0 -0.055050 9.191350 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369209 7.118126 3.444044 16 6 0 -1.478478 7.879643 5.803461 17 6 0 -2.193891 7.228603 8.034236 18 6 0 -0.874591 7.012638 7.765505 19 6 0 2.985449 4.722376 11.278424 20 6 0 0.120970 6.429657 8.682223 21 6 0 -0.114441 6.371274 10.060161 22 6 0 0.818270 5.809955 10.914100 23 6 0 2.013888 5.301683 10.397114 24 6 0 2.264341 5.361591 9.023608 25 6 0 1.322371 5.922089 8.177867 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179251 9.294633 1.966542 28 6 0 1.283848 9.733955 0.658687 29 6 0 0.321204 10.524498 0.058038 30 6 0 -0.790604 10.885526 0.808416 31 6 0 -0.892532 10.445707 2.114767 32 1 0 4.019111 11.848669 6.079502 33 1 0 0.823856 12.619181 3.527228 34 1 0 0.912126 7.972874 5.323134 35 1 0 -2.207681 8.975034 4.140840 36 1 0 -2.744157 7.002801 8.934847 37 1 0 -1.027486 6.782090 10.475317 38 1 0 0.628968 5.770811 11.980357 39 1 0 3.191546 4.967307 8.624385 40 1 0 1.511059 5.963150 7.112401 41 1 0 1.954138 8.677066 2.399314 42 1 0 0.441645 10.846926 -0.968927 43 1 0 -1.578962 11.502541 0.394451 44 1 0 -0.929835 11.080975 4.841707 45 1 0 -0.239778 10.104725 6.147098 46 1 0 -0.487223 6.499170 3.616942 47 1 0 -2.260318 6.514473 3.627478 48 1 0 -1.377451 7.428123 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917990 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482196 3.871098 5.596403 2.847802 0.000000 6 N 5.977692 5.174905 6.188865 3.085215 1.352505 7 N 7.665804 5.319719 5.658213 4.506836 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375504 9 N 9.341983 12.661368 13.162464 9.004836 10.139864 10 C 7.255066 5.837294 6.174197 4.069218 2.084599 11 C 6.630268 4.014022 5.260118 3.820481 1.343540 12 C 4.117918 2.996434 5.825982 2.421318 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847138 2.994433 5.875235 2.438871 3.849319 15 C 3.697750 3.804024 5.594883 2.960445 5.057135 16 C 1.734534 4.218259 7.165792 2.938627 4.278121 17 C 1.718371 6.332986 9.531382 4.986310 5.953833 18 C 2.540022 6.338338 8.789150 4.083014 5.355355 19 C 8.187358 11.551371 12.266415 7.976356 9.148597 20 C 3.984786 7.620191 9.489787 4.756255 6.054335 21 C 4.699646 8.700292 10.839400 6.072270 7.038787 22 C 6.072255 9.922802 11.637128 6.956646 7.940631 23 C 6.758154 10.190906 11.222973 6.760365 7.982953 24 C 6.291544 9.292008 9.926330 5.609536 7.130053 25 C 4.977342 7.977263 8.988302 4.475780 6.116528 26 C 5.273661 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139290 30 C 6.924163 2.343784 3.605895 4.797233 4.700456 31 C 5.610798 1.356928 4.059894 3.683476 3.672303 32 H 8.043511 6.911496 6.816641 4.792595 3.126666 33 H 6.810103 3.412992 5.072896 4.313356 2.133313 34 H 4.118308 4.772391 5.745001 0.977321 3.240428 35 H 2.847626 2.278100 6.220825 3.355078 4.117231 36 H 2.453611 7.246231 10.609984 6.049174 6.882129 37 H 4.423353 8.706463 11.363569 6.572350 7.290125 38 H 6.768855 10.780673 12.682799 7.975922 8.785669 39 H 7.115204 9.734221 9.768878 5.796935 7.455491 40 H 4.919317 7.364978 7.983825 3.631756 5.625249 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106629 43 H 7.360451 2.554612 4.506179 5.763676 5.426621 44 H 4.183654 2.295776 6.144683 3.359310 2.073719 45 H 3.538463 3.824736 6.766939 2.721899 2.044206 46 H 4.193584 4.642369 5.468560 2.623273 5.181298 47 H 3.433522 4.388079 6.569967 3.939847 5.961137 48 H 4.592889 3.471897 4.882131 3.367058 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433064 0.000000 9 N 9.149706 11.238063 7.628200 0.000000 10 C 1.317537 1.358380 5.739679 9.921948 0.000000 11 C 2.200613 1.319532 5.666060 11.312316 2.087780 12 C 2.439961 3.603120 3.364713 10.017269 3.477301 13 C 3.301198 4.419310 2.967044 9.999659 4.296974 14 C 4.615595 5.900733 2.476405 10.045310 5.734074 15 C 5.743599 6.938584 3.180560 10.374798 6.788864 16 C 4.730060 6.442850 1.300684 8.885556 5.999740 17 C 6.069546 8.068433 2.302822 7.749391 7.381665 18 C 5.264895 7.383013 1.381667 6.857041 6.568130 19 C 8.225425 10.371439 6.488108 1.157412 9.082953 20 C 5.638398 7.871971 2.467404 5.383558 6.859843 21 C 6.541955 8.786712 3.729538 4.825831 7.717997 22 C 7.256016 9.501049 4.874454 3.505118 8.324525 23 C 7.174976 9.385385 5.086528 2.591370 8.152630 24 C 6.359011 8.532268 4.254287 3.505621 7.341022 25 C 5.538259 7.736887 2.876153 4.827001 6.653753 26 C 4.022543 4.375438 4.426659 11.337054 4.657487 27 C 4.394866 4.490079 5.188095 11.514239 4.783113 28 C 5.475429 5.062811 6.534026 12.829526 5.626641 29 C 6.165483 5.513501 7.204906 13.912947 6.296411 30 C 5.906863 5.416545 6.681885 13.776345 6.201201 31 C 4.902559 4.865372 5.356508 12.553131 5.429403 32 H 2.098305 2.151006 6.362250 9.626226 1.081065 33 H 3.229542 2.145963 6.159873 12.258000 3.146822 34 H 3.250989 5.040515 1.919402 8.150763 4.394062 35 H 5.092226 6.131475 3.316627 10.936889 6.147819 36 H 6.944492 8.962968 3.345285 7.701480 8.241068 37 H 6.912637 9.107534 4.065501 5.629622 8.111671 38 H 8.083579 10.306654 5.830593 3.487353 9.119145 39 H 6.614469 8.679384 4.894444 3.488306 7.477743 40 H 5.132708 7.229481 2.532400 5.639946 6.227079 41 H 4.190533 4.564297 4.939429 10.715964 4.592725 42 H 7.110803 6.237349 8.277522 14.915189 7.119318 43 H 6.700336 6.081491 7.437698 14.683031 6.966206 44 H 3.266164 3.955064 4.073619 10.944339 4.121105 45 H 2.527581 4.182785 2.756341 9.188882 3.751500 46 H 5.641512 6.970080 3.005494 9.657277 6.672238 47 H 6.642028 7.926301 3.474361 10.554358 7.748527 48 H 6.090410 6.952466 4.187062 11.338833 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897950 3.918816 2.562575 1.535152 0.000000 16 C 5.462747 2.976864 2.526379 1.506942 2.481672 17 C 7.239294 4.809204 4.825218 3.916772 4.664994 18 C 6.686710 4.391031 4.274905 3.672834 4.350953 19 C 10.358926 8.947590 8.922167 8.919687 9.277940 20 C 7.392112 5.362230 5.284753 4.937129 5.489366 21 C 8.368763 6.395380 6.521774 6.142923 6.775340 22 C 9.241252 7.469244 7.585883 7.340141 7.892915 23 C 9.242807 7.657954 7.619938 7.538548 7.942921 24 C 8.368373 6.821699 6.596051 6.599899 6.886192 25 C 7.400668 5.630787 5.344988 5.240326 5.575319 26 C 3.313264 2.515617 1.525463 2.537335 2.997964 27 C 3.739368 3.584010 2.536381 3.621036 3.662628 28 C 4.396821 4.719113 3.806072 4.763640 4.651827 29 C 4.696341 5.076618 4.348426 5.118541 5.091749 30 C 4.358716 4.386319 3.844262 4.417079 4.634072 31 C 3.668602 3.103782 2.557277 3.122684 3.614830 32 H 3.131499 4.464128 5.221928 6.638114 7.639220 33 H 1.080373 2.860539 3.598404 4.874904 5.922673 34 H 4.402956 2.664284 1.930554 2.481553 3.076697 35 H 4.909633 2.738042 2.163825 1.091717 2.153292 36 H 8.162155 5.770341 5.884753 4.952558 5.661510 37 H 8.609123 6.547577 6.810442 6.305230 7.047588 38 H 10.072982 8.327150 8.544864 8.268941 8.869983 39 H 8.618527 7.278266 6.938022 7.076284 7.229277 40 H 6.860710 5.149876 4.633939 4.619332 4.804868 41 H 4.035618 3.830582 2.733478 3.865120 3.816595 42 H 5.526365 6.123575 5.431235 6.168406 6.054540 43 H 4.998987 5.062659 4.689747 5.088638 5.344822 44 H 2.720015 1.089653 2.184922 2.812924 4.225007 45 H 3.297558 1.089277 2.176729 2.737804 4.183526 46 H 6.080228 4.222730 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717549 3.027127 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320138 5.196308 4.265683 1.433957 2.792189 24 C 5.542439 4.933601 3.763200 2.452099 2.418956 25 C 4.161079 3.753892 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761810 10.288136 6.767201 27 C 4.877260 7.243167 6.561534 10.529911 7.377561 28 C 6.126795 8.530544 7.910201 11.865504 8.754873 29 C 6.576017 8.989348 8.553837 12.909683 9.549052 30 C 5.870177 8.219171 7.962876 12.722581 9.092996 31 C 4.531498 6.861735 6.611892 11.479019 7.764491 32 H 6.786225 7.985449 7.083652 8.881515 7.164870 33 H 5.739790 7.647107 7.230562 11.274443 8.085680 34 H 2.440163 4.189434 3.174837 7.094357 3.780334 35 H 2.120360 4.267170 4.332010 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820193 2.742034 2.723897 4.581599 2.158321 38 H 6.858756 5.066119 4.644115 2.672999 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022164 2.686874 4.590108 2.148096 41 H 4.899689 7.145386 6.290312 9.774547 6.919992 42 H 7.639167 10.054613 9.629358 13.927622 10.618841 43 H 6.510982 8.775592 8.659550 13.611222 9.864638 44 H 3.387404 5.160509 5.010290 9.858629 6.122786 45 H 2.569718 3.956251 3.547284 8.105694 4.479187 46 H 2.769324 4.791375 4.198127 8.597369 5.102137 47 H 2.685119 4.464741 4.392228 9.448103 5.588217 48 H 3.436939 5.698746 5.407186 10.257744 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031660 9.070626 9.025598 7.925018 6.718418 27 C 8.702088 9.608958 9.365618 8.151590 7.069306 28 C 10.082190 10.990361 10.724503 9.489512 8.430295 29 C 10.838890 11.846015 11.706387 10.526768 9.387020 30 C 10.316514 11.422554 11.444982 10.360306 9.132863 31 C 8.963019 10.091843 10.173767 9.140359 7.882265 32 H 7.933080 8.371666 8.094796 7.336836 6.841046 33 H 9.088232 10.046465 10.107288 9.217255 8.168721 34 H 5.104743 5.995492 5.839043 4.726605 3.538859 35 H 6.797027 8.065429 8.393814 7.543034 6.170845 36 H 2.929260 4.246317 5.260325 5.271290 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263430 9.056053 8.681105 7.414167 6.432784 42 H 11.915598 12.911980 12.743961 11.543911 10.425619 43 H 11.040864 12.198987 12.304978 11.266970 10.007035 44 H 7.076611 8.228820 8.539805 7.771899 6.543432 45 H 5.409845 6.502985 6.797857 6.086234 4.904975 46 H 6.455261 7.444988 7.325317 6.172295 4.940617 47 H 6.782677 7.941593 8.097387 7.135817 5.821736 48 H 7.837332 8.942420 8.944933 7.838012 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625838 5.612873 6.429534 7.189296 7.200372 33 H 3.166041 3.689805 4.094465 4.083581 3.606104 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989201 5.046323 4.094281 36 H 7.308986 8.318827 9.600982 10.029782 9.215791 37 H 8.331394 9.142309 10.508187 11.150978 10.504441 38 H 10.045900 10.629986 12.013142 12.838768 12.368822 39 H 8.148970 8.191578 9.476951 10.606769 10.581692 40 H 5.904875 6.139115 7.478036 8.484439 8.322720 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988211 4.920620 4.975767 4.040423 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319639 3.649050 4.727769 5.433473 5.217277 47 H 4.007838 4.724259 5.633817 5.956967 5.404930 48 H 2.671947 3.194773 3.927330 4.236449 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466194 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434559 5.024663 4.982091 0.000000 35 H 2.827979 7.126649 4.779806 3.483581 0.000000 36 H 7.861018 8.796433 8.574193 5.230098 5.211526 37 H 9.129025 8.394139 9.261481 5.632501 6.806428 38 H 11.022680 9.124337 10.880879 7.017683 8.931497 39 H 9.437568 7.383390 9.494111 5.012729 8.081813 40 H 7.130702 6.480474 7.591341 2.756663 5.632996 41 H 3.363420 5.278917 4.253234 3.182828 4.521331 42 H 3.383811 7.967565 4.847925 6.933365 6.052489 43 H 2.132504 7.986115 4.103013 6.554082 4.562786 44 H 2.800206 5.158834 2.677567 3.644843 2.561072 45 H 4.099030 4.602614 3.783851 2.559412 3.028847 46 H 4.242165 7.415416 6.259514 2.653502 3.060122 47 H 4.428739 8.596354 6.840295 3.881569 2.514094 48 H 3.069377 7.887901 5.750515 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317050 0.000000 38 H 4.708599 2.455946 0.000000 39 H 6.282690 4.951729 4.298252 0.000000 40 H 4.744370 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814922 10.099444 7.351530 5.456633 42 H 11.091049 12.233232 13.909923 11.582897 9.502777 43 H 9.723359 11.144983 13.113386 11.541181 9.239261 44 H 6.056159 7.087137 9.032609 8.286819 6.107876 45 H 4.864708 5.513063 7.318772 6.656125 4.598900 46 H 5.798923 6.885437 8.468949 6.399565 4.061857 47 H 5.351703 6.963073 8.869700 7.555502 5.164487 48 H 6.691910 8.110856 9.929634 8.105653 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974880 4.514108 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490859 6.387172 6.050626 4.763285 4.411683 47 H 4.893550 6.870057 5.983104 4.908917 4.829179 48 H 3.557998 5.131494 4.544770 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494729057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000202 0.000000747 0.000000306 2 9 0.000000329 0.000001141 0.000000672 3 9 -0.000000384 0.000000389 -0.000000081 4 8 -0.000000128 -0.000000031 -0.000000158 5 7 0.000000705 -0.000000133 0.000000408 6 7 0.000000748 -0.000000683 0.000000179 7 7 0.000001093 -0.000000541 0.000000438 8 7 -0.000000302 0.000000119 -0.000000056 9 7 -0.000000529 -0.000002095 -0.000001180 10 6 0.000000907 -0.000000735 0.000000245 11 6 0.000000873 -0.000000138 0.000000573 12 6 0.000000580 0.000000213 0.000000378 13 6 -0.000000022 0.000000299 0.000000169 14 6 -0.000000133 0.000000725 0.000000098 15 6 -0.000000639 0.000000834 -0.000000053 16 6 0.000000158 0.000000300 0.000000259 17 6 -0.000000058 0.000000229 0.000000085 18 6 -0.000000082 -0.000000024 -0.000000319 19 6 -0.000000286 -0.000001851 -0.000000865 20 6 -0.000000248 -0.000000514 -0.000000348 21 6 -0.000000100 -0.000000684 -0.000000368 22 6 -0.000000259 -0.000001089 -0.000000541 23 6 -0.000000335 -0.000001359 -0.000000760 24 6 -0.000000492 -0.000001121 -0.000000844 25 6 -0.000000492 -0.000000715 -0.000000574 26 6 0.000000056 0.000000555 0.000000249 27 6 -0.000000147 0.000000356 0.000000012 28 6 -0.000000274 0.000000601 0.000000105 29 6 -0.000000006 0.000000942 0.000000374 30 6 0.000000166 0.000001131 0.000000519 31 6 0.000000150 0.000000966 0.000000440 32 1 0.000001014 -0.000001173 0.000000158 33 1 0.000000944 0.000000226 0.000000677 34 1 -0.000000194 -0.000000159 -0.000000109 35 1 -0.000000032 0.000000971 0.000000362 36 1 -0.000000065 0.000000254 0.000000092 37 1 0.000000053 -0.000000534 -0.000000151 38 1 -0.000000062 -0.000001271 -0.000000503 39 1 -0.000000625 -0.000001337 -0.000000946 40 1 -0.000000519 -0.000000592 -0.000000569 41 1 -0.000000308 0.000000072 -0.000000152 42 1 -0.000000072 0.000001097 0.000000407 43 1 0.000000273 0.000001440 0.000000746 44 1 0.000000648 0.000000478 0.000000582 45 1 0.000000521 0.000000035 0.000000361 46 1 -0.000000781 0.000000570 -0.000000252 47 1 -0.000000787 0.000001059 -0.000000053 48 1 -0.000000659 0.000001031 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000625 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 0.000000064 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= 1.82D-12 DEPred=-1.75D-11 R=-1.04D-01 Trust test=-1.04D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00853 Eigenvalues --- 0.00877 0.01095 0.01340 0.01649 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02415 0.02481 Eigenvalues --- 0.02536 0.02976 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05134 0.05250 0.05502 0.05565 Eigenvalues --- 0.05624 0.05994 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08512 0.08578 0.09628 0.12863 Eigenvalues --- 0.15307 0.15663 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16303 0.17529 0.17870 Eigenvalues --- 0.19203 0.19733 0.21545 0.22021 0.22186 Eigenvalues --- 0.22891 0.23102 0.23472 0.23518 0.23720 Eigenvalues --- 0.24173 0.24622 0.24978 0.25007 0.25094 Eigenvalues --- 0.25335 0.25775 0.25971 0.26679 0.28040 Eigenvalues --- 0.28463 0.29597 0.29780 0.30632 0.31582 Eigenvalues --- 0.33190 0.33679 0.34470 0.34583 0.34713 Eigenvalues --- 0.34761 0.35059 0.35131 0.35348 0.35512 Eigenvalues --- 0.35542 0.35577 0.35607 0.35637 0.35736 Eigenvalues --- 0.35976 0.36051 0.36128 0.36626 0.37916 Eigenvalues --- 0.39799 0.40724 0.41269 0.42840 0.42988 Eigenvalues --- 0.43622 0.45516 0.46120 0.46326 0.47088 Eigenvalues --- 0.47205 0.47462 0.47677 0.48098 0.48376 Eigenvalues --- 0.48725 0.50141 0.51120 0.51455 0.52394 Eigenvalues --- 0.52884 0.53965 0.55835 0.56113 0.60226 Eigenvalues --- 0.66767 0.69120 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.62276559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75858942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15740 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27171 0.00000 0.00000 -0.00001 -0.00001 1.27170 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83567 D7 -2.93453 0.00000 0.00000 -0.00001 -0.00001 -2.93453 D8 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 0.00000 0.00000 0.00000 0.00000 0.03449 D14 -1.55882 0.00000 0.00000 0.00001 0.00001 -1.55881 D15 2.58202 0.00000 0.00000 0.00001 0.00001 2.58203 D16 0.54244 0.00000 0.00000 0.00001 0.00001 0.54244 D17 1.55321 0.00000 0.00000 0.00001 0.00001 1.55322 D18 -0.58913 0.00000 0.00000 0.00001 0.00001 -0.58912 D19 -2.62871 -0.00000 0.00000 0.00001 0.00001 -2.62871 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01304 0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14055 0.00000 0.00000 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3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.568464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926456 6.673803 2 9 0 -1.988857 10.819384 2.821658 3 9 0 2.368168 9.375491 -0.054379 4 8 0 1.084421 8.418283 4.470443 5 7 0 1.125766 11.197769 5.089107 6 7 0 2.143724 10.918711 5.934777 7 7 0 2.701414 12.623964 4.566415 8 7 0 -0.492433 7.381496 6.490006 9 7 0 3.769460 4.254626 11.989860 10 6 0 3.060341 11.797212 5.582706 11 6 0 1.479432 12.213731 4.284221 12 6 0 -0.101788 10.427969 5.116083 13 6 0 -0.055049 9.191349 4.179926 14 6 0 -1.351266 8.339409 4.374020 15 6 0 -1.369219 7.118132 3.444045 16 6 0 -1.478478 7.879644 5.803463 17 6 0 -2.193895 7.228591 8.034233 18 6 0 -0.874593 7.012635 7.765505 19 6 0 2.985448 4.722385 11.278432 20 6 0 0.120968 6.429657 8.682225 21 6 0 -0.114457 6.371248 10.060160 22 6 0 0.818255 5.809932 10.914100 23 6 0 2.013888 5.301690 10.397120 24 6 0 2.264354 5.361623 9.023617 25 6 0 1.322383 5.922117 8.177875 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179248 9.294628 1.966541 28 6 0 1.283843 9.733950 0.658685 29 6 0 0.321201 10.524498 0.058038 30 6 0 -0.790604 10.885529 0.808418 31 6 0 -0.892531 10.445711 2.114770 32 1 0 4.019131 11.848656 6.079474 33 1 0 0.823851 12.619188 3.527237 34 1 0 0.912127 7.972872 5.323133 35 1 0 -2.207680 8.975042 4.140847 36 1 0 -2.744163 7.002782 8.934841 37 1 0 -1.027514 6.782041 10.475313 38 1 0 0.628941 5.770767 11.980354 39 1 0 3.191571 4.967362 8.624398 40 1 0 1.511083 5.963199 7.112412 41 1 0 1.954134 8.677058 2.399310 42 1 0 0.441642 10.846925 -0.968927 43 1 0 -1.578960 11.502548 0.394455 44 1 0 -0.929827 11.080975 4.841712 45 1 0 -0.239767 10.104722 6.147100 46 1 0 -0.487235 6.499172 3.616939 47 1 0 -2.260329 6.514482 3.627481 48 1 0 -1.377463 7.428130 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647681 4.234244 4.799820 0.000000 5 N 5.482211 3.871095 5.596402 2.847805 0.000000 6 N 5.977712 5.174901 6.188853 3.085212 1.352505 7 N 7.665819 5.319712 5.658212 4.506842 2.188586 8 N 2.551354 5.245487 7.415392 2.764061 4.375503 9 N 9.341983 12.661367 13.162469 9.004838 10.139860 10 C 7.255085 5.837288 6.174186 4.069219 2.084599 11 C 6.630279 4.014016 5.260125 3.820489 1.343540 12 C 4.117931 2.996435 5.825983 2.421318 1.449209 13 C 4.045210 2.869670 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438870 3.849319 15 C 3.697741 3.804023 5.594882 2.960445 5.057135 16 C 1.734535 4.218260 7.165791 2.938627 4.278124 17 C 1.718370 6.332991 9.531383 4.986314 5.953847 18 C 2.540022 6.338340 8.789152 4.083016 5.355361 19 C 8.187359 11.551370 12.266419 7.976357 9.148593 20 C 3.984786 7.620191 9.489789 4.756257 6.054338 21 C 4.699645 8.700299 10.839410 6.072281 7.038809 22 C 6.072253 9.922807 11.637138 6.956655 7.940648 23 C 6.758154 10.190905 11.222977 6.760367 7.982952 24 C 6.291545 9.292000 9.926325 5.609528 7.130032 25 C 4.977343 7.977255 8.988296 4.475770 6.116506 26 C 5.273665 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654525 3.657216 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924166 2.343784 3.605895 4.797233 4.700453 31 C 5.610803 1.356928 4.059894 3.683476 3.672300 32 H 8.043532 6.911489 6.816625 4.792594 3.126666 33 H 6.810111 3.412985 5.072915 4.313367 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240427 35 H 2.847626 2.278100 6.220826 3.355078 4.117229 36 H 2.453610 7.246237 10.609984 6.049178 6.882146 37 H 4.423351 8.706478 11.363585 6.572368 7.290163 38 H 6.768853 10.780682 12.682813 7.975936 8.785697 39 H 7.115206 9.734207 9.768867 5.796920 7.455455 40 H 4.919320 7.364963 7.983810 3.631732 5.625208 41 H 6.569766 4.507229 2.584536 2.261185 3.778251 42 H 8.867651 4.502956 2.590950 5.991511 6.106626 43 H 7.360454 2.554612 4.506179 5.763676 5.426618 44 H 4.183665 2.295778 6.144686 3.359310 2.073718 45 H 3.538480 3.824739 6.766938 2.721898 2.044206 46 H 4.193575 4.642367 5.468556 2.623272 5.181299 47 H 3.433507 4.388078 6.569966 3.939847 5.961137 48 H 4.592881 3.471895 4.882130 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433065 0.000000 9 N 9.149704 11.238064 7.628200 0.000000 10 C 1.317537 1.358380 5.739681 9.921949 0.000000 11 C 2.200613 1.319532 5.666059 11.312314 2.087780 12 C 2.439961 3.603120 3.364709 10.017262 3.477301 13 C 3.301195 4.419311 2.967043 9.999659 4.296972 14 C 4.615595 5.900733 2.476406 10.045312 5.734073 15 C 5.743598 6.938585 3.180565 10.374808 6.788863 16 C 4.730065 6.442853 1.300684 8.885557 5.999746 17 C 6.069567 8.068449 2.302822 7.749391 7.381685 18 C 5.264906 7.383023 1.381667 6.857041 6.568142 19 C 8.225424 10.371442 6.488108 1.157412 9.082955 20 C 5.638405 7.871978 2.467404 5.383559 6.859852 21 C 6.541986 8.786741 3.729539 4.825831 7.718032 22 C 7.256042 9.501075 4.874456 3.505118 8.324556 23 C 7.174976 9.385389 5.086529 2.591370 8.152635 24 C 6.358986 8.532249 4.254286 3.505622 7.340999 25 C 5.538234 7.736868 2.876151 4.827002 6.653731 26 C 4.022536 4.375435 4.426659 11.337055 4.657480 27 C 4.394856 4.490079 5.188095 11.514242 4.783105 28 C 5.475418 5.062809 6.534027 12.829529 5.626631 29 C 6.165473 5.513496 7.204906 13.912950 6.296400 30 C 5.906855 5.416538 6.681885 13.776346 6.201190 31 C 4.902553 4.865366 5.356508 12.553131 5.429395 32 H 2.098305 2.151006 6.362252 9.626230 1.081065 33 H 3.229542 2.145963 6.159872 12.257998 3.146822 34 H 3.250985 5.040519 1.919402 8.150764 4.394061 35 H 5.092225 6.131472 3.316626 10.936889 6.147816 36 H 6.944517 8.962988 3.345285 7.701480 8.241094 37 H 6.912688 9.107582 4.065504 5.629622 8.111726 38 H 8.083618 10.306694 5.830596 3.487353 9.119190 39 H 6.614423 8.679345 4.894441 3.488307 7.477697 40 H 5.132656 7.229439 2.532396 5.639946 6.227031 41 H 4.190523 4.564300 4.939429 10.715968 4.592719 42 H 7.110792 6.237342 8.277522 14.915192 7.119306 43 H 6.700329 6.081482 7.437698 14.683031 6.966196 44 H 3.266165 3.955062 4.073613 10.944330 4.121105 45 H 2.527585 4.182785 2.756335 9.188872 3.751502 46 H 5.641510 6.970083 3.005502 9.657290 6.672238 47 H 6.642027 7.926301 3.474366 10.554368 7.748526 48 H 6.090407 6.952465 4.187067 11.338844 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976866 2.526379 1.506942 2.481671 17 C 7.239306 4.809214 4.825222 3.916772 4.664989 18 C 6.686716 4.391034 4.274907 3.672835 4.350954 19 C 10.358925 8.947584 8.922166 8.919689 9.277949 20 C 7.392116 5.362228 5.284754 4.937130 5.489370 21 C 8.368785 6.395393 6.521783 6.142926 6.775341 22 C 9.241271 7.469253 7.585891 7.340144 7.892917 23 C 9.242808 7.657949 7.619938 7.538549 7.942929 24 C 8.368355 6.821680 6.596043 6.599899 6.886204 25 C 7.400649 5.630767 5.344978 5.240325 5.575331 26 C 3.313265 2.515617 1.525463 2.537335 2.997963 27 C 3.739373 3.584010 2.536381 3.621036 3.662627 28 C 4.396826 4.719113 3.806072 4.763639 4.651825 29 C 4.696342 5.076619 4.348426 5.118541 5.091748 30 C 4.358714 4.386320 3.844262 4.417079 4.634070 31 C 3.668599 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638113 7.639218 33 H 1.080374 2.860539 3.598410 4.874904 5.922677 34 H 4.402960 2.664281 1.930554 2.481554 3.076701 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162170 5.770353 5.884758 4.952557 5.661503 37 H 8.609161 6.547603 6.810459 6.305234 7.047584 38 H 10.073012 8.327167 8.544876 8.268945 8.869983 39 H 8.618493 7.278236 6.938007 7.076282 7.229292 40 H 6.860672 5.149841 4.633918 4.619329 4.804885 41 H 4.035627 3.830582 2.733478 3.865120 3.816594 42 H 5.526366 6.123576 5.431235 6.168406 6.054538 43 H 4.998982 5.062660 4.689748 5.088638 5.344820 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183526 46 H 6.080232 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973047 4.402189 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161078 3.753894 2.487164 3.717337 1.398343 26 C 3.869690 6.254435 5.761812 10.288136 6.767202 27 C 4.877260 7.243169 6.561535 10.529914 7.377563 28 C 6.126795 8.530545 7.910202 11.865507 8.754874 29 C 6.576018 8.989349 8.553839 12.909685 9.549053 30 C 5.870178 8.219174 7.962878 12.722582 9.092997 31 C 4.531500 6.861738 6.611894 11.479019 7.764492 32 H 6.786231 7.985473 7.083667 8.881520 7.164882 33 H 5.739792 7.647114 7.230565 11.274441 8.085682 34 H 2.440164 4.189438 3.174839 7.094358 3.780336 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590108 2.148096 41 H 4.899689 7.145387 6.290314 9.774551 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618842 43 H 6.510983 8.775595 8.659551 13.611222 9.864639 44 H 3.387403 5.160515 5.010290 9.858620 6.122782 45 H 2.569721 3.956264 3.547287 8.105685 4.479184 46 H 2.769324 4.791370 4.198130 8.597382 5.102143 47 H 2.685117 4.464731 4.392228 9.448113 5.588220 48 H 3.436938 5.698741 5.407187 10.257753 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070634 9.025598 7.925011 6.718410 27 C 8.702097 9.608967 9.365621 8.151584 7.069299 28 C 10.082199 10.990370 10.724505 9.489507 8.430289 29 C 10.838899 11.846024 11.706388 10.526763 9.387014 30 C 10.316522 11.422561 11.444983 10.360299 9.132856 31 C 8.963028 10.091850 10.173767 9.140352 7.882257 32 H 7.933121 8.371702 8.094803 7.336812 6.841023 33 H 9.088249 10.046479 10.107288 9.217239 8.168704 34 H 5.104752 5.995501 5.839044 4.726597 3.538849 35 H 6.797028 8.065430 8.393814 7.543032 6.170842 36 H 2.929255 4.246314 5.260326 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263440 9.056063 8.681108 7.414161 6.432777 42 H 11.915607 12.911989 12.743964 11.543905 10.425613 43 H 11.040872 12.198993 12.304979 11.266963 10.007029 44 H 7.076620 8.228825 8.539798 7.771879 6.543412 45 H 5.409858 6.502993 6.797849 6.086210 4.904951 46 H 6.455264 7.444993 7.325328 6.172312 4.940632 47 H 6.782672 7.941592 8.097395 7.135834 5.821753 48 H 7.837334 8.942424 8.944942 7.838024 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612861 6.429520 7.189281 7.200360 33 H 3.166050 3.689821 4.094481 4.083592 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.308990 8.318829 9.600983 10.029784 9.215794 37 H 8.331410 9.142324 10.508203 11.150992 10.504456 38 H 10.045912 10.630000 12.013155 12.838780 12.368833 39 H 8.148956 8.191565 9.476939 10.606757 10.581680 40 H 5.904857 6.139098 7.478021 8.484424 8.322706 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975769 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319637 3.649048 4.727766 5.433469 5.217274 47 H 4.007838 4.724259 5.633816 5.956966 5.404929 48 H 2.671947 3.194773 3.927329 4.236447 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466185 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024661 4.982097 0.000000 35 H 2.827980 7.126648 4.779802 3.483582 0.000000 36 H 7.861022 8.796463 8.574202 5.230102 5.211526 37 H 9.129040 8.394201 9.261512 5.632516 6.806431 38 H 11.022691 9.124390 10.880903 7.017695 8.931499 39 H 9.437555 7.383339 9.494082 5.012714 8.081809 40 H 7.130687 6.480422 7.591309 2.756638 5.632992 41 H 3.363420 5.278906 4.253252 3.182828 4.521332 42 H 3.383811 7.967549 4.847936 6.933365 6.052490 43 H 2.132504 7.986103 4.103012 6.554082 4.562787 44 H 2.800208 5.158834 2.677562 3.644840 2.561069 45 H 4.099032 4.602617 3.783848 2.559407 3.028847 46 H 4.242162 7.415415 6.259520 2.653508 3.060121 47 H 4.428738 8.596353 6.840296 3.881573 2.514094 48 H 3.069375 7.887897 5.750519 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708593 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814938 10.099458 7.351518 5.456615 42 H 11.091051 12.233246 13.909936 11.582886 9.502764 43 H 9.723363 11.144997 13.113397 11.541169 9.239248 44 H 6.056168 7.087159 9.032622 8.286790 6.107843 45 H 4.864723 5.513092 7.318788 6.656091 4.598860 46 H 5.798917 6.885435 8.468951 6.399586 4.061880 47 H 5.351691 6.963061 8.869694 7.555526 5.164514 48 H 6.691904 8.110854 9.929636 8.105668 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974883 4.514110 0.000000 45 H 4.571362 7.187004 6.069619 1.770110 0.000000 46 H 3.490857 6.387169 6.050623 4.763284 4.411683 47 H 4.893550 6.870056 5.983103 4.908915 4.829180 48 H 3.557999 5.131492 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493047440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000006 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3459. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3459. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 71. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000169 0.000000700 0.000000232 2 9 0.000000380 0.000001112 0.000000664 3 9 -0.000000380 0.000000396 -0.000000083 4 8 -0.000000160 -0.000000050 -0.000000046 5 7 0.000000724 -0.000000200 0.000000371 6 7 0.000000724 -0.000000514 0.000000242 7 7 0.000001053 -0.000000487 0.000000477 8 7 -0.000000101 -0.000000006 -0.000000170 9 7 -0.000000517 -0.000002098 -0.000001192 10 6 0.000000979 -0.000000856 0.000000287 11 6 0.000000950 -0.000000098 0.000000464 12 6 0.000000422 0.000000160 0.000000390 13 6 0.000000113 0.000000376 0.000000150 14 6 -0.000000213 0.000000617 0.000000233 15 6 -0.000000619 0.000000843 -0.000000055 16 6 -0.000000490 0.000000631 -0.000000114 17 6 -0.000000079 0.000000298 0.000000023 18 6 -0.000000276 -0.000000122 0.000000141 19 6 -0.000000242 -0.000001894 -0.000000792 20 6 -0.000000208 -0.000000499 -0.000000344 21 6 -0.000000093 -0.000000673 -0.000000329 22 6 -0.000000212 -0.000001037 -0.000000481 23 6 -0.000000465 -0.000001284 -0.000000828 24 6 -0.000000482 -0.000001210 -0.000000888 25 6 -0.000000412 -0.000000780 -0.000000571 26 6 -0.000000034 0.000000560 0.000000201 27 6 -0.000000218 0.000000396 0.000000079 28 6 -0.000000123 0.000000546 0.000000107 29 6 -0.000000081 0.000000971 0.000000329 30 6 0.000000115 0.000001150 0.000000574 31 6 0.000000194 0.000000902 0.000000520 32 1 0.000001017 -0.000001141 0.000000176 33 1 0.000000944 0.000000180 0.000000651 34 1 -0.000000146 -0.000000118 -0.000000221 35 1 -0.000000006 0.000000937 0.000000375 36 1 -0.000000007 0.000000274 0.000000064 37 1 0.000000105 -0.000000468 -0.000000153 38 1 -0.000000015 -0.000001205 -0.000000509 39 1 -0.000000651 -0.000001413 -0.000000948 40 1 -0.000000555 -0.000000661 -0.000000590 41 1 -0.000000299 0.000000085 -0.000000162 42 1 -0.000000064 0.000001107 0.000000384 43 1 0.000000272 0.000001433 0.000000736 44 1 0.000000669 0.000000458 0.000000607 45 1 0.000000534 0.000000052 0.000000325 46 1 -0.000000789 0.000000547 -0.000000275 47 1 -0.000000770 0.000001063 -0.000000066 48 1 -0.000000659 0.000001021 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000061 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 102 172 DE= 5.09D-11 DEPred=-1.57D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00334 0.00464 0.00558 0.00846 Eigenvalues --- 0.00875 0.01090 0.01338 0.01642 0.01668 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02169 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02353 0.02407 0.02480 Eigenvalues --- 0.02535 0.02976 0.03085 0.03442 0.04389 Eigenvalues --- 0.04899 0.05125 0.05251 0.05502 0.05565 Eigenvalues --- 0.05623 0.05992 0.06765 0.07246 0.07380 Eigenvalues --- 0.07655 0.08515 0.08581 0.09628 0.12861 Eigenvalues --- 0.15307 0.15663 0.15847 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16039 0.16091 0.16305 0.17528 0.17870 Eigenvalues --- 0.19203 0.19732 0.21537 0.22021 0.22187 Eigenvalues --- 0.22877 0.23101 0.23472 0.23516 0.23720 Eigenvalues --- 0.24174 0.24622 0.24978 0.25007 0.25097 Eigenvalues --- 0.25334 0.25775 0.25967 0.26695 0.28059 Eigenvalues --- 0.28463 0.29595 0.29780 0.30636 0.31592 Eigenvalues --- 0.33190 0.33695 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35062 0.35131 0.35353 0.35511 Eigenvalues --- 0.35542 0.35576 0.35607 0.35634 0.35736 Eigenvalues --- 0.35979 0.36053 0.36128 0.36624 0.37916 Eigenvalues --- 0.39835 0.40731 0.41365 0.42859 0.42930 Eigenvalues --- 0.43618 0.45512 0.46122 0.46352 0.47091 Eigenvalues --- 0.47203 0.47462 0.47652 0.48090 0.48371 Eigenvalues --- 0.48726 0.50116 0.51126 0.51470 0.52395 Eigenvalues --- 0.52884 0.53967 0.55843 0.56110 0.60227 Eigenvalues --- 0.66773 0.69138 1.30997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-7.32922437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75909303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 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 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.337865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926467 6.673805 2 9 0 -1.988862 10.819377 2.821653 3 9 0 2.368175 9.375499 -0.054375 4 8 0 1.084422 8.418289 4.470446 5 7 0 1.125758 11.197772 5.089110 6 7 0 2.143708 10.918720 5.934792 7 7 0 2.701409 12.623966 4.566425 8 7 0 -0.492433 7.381492 6.490003 9 7 0 3.769460 4.254615 11.989852 10 6 0 3.060327 11.797220 5.582724 11 6 0 1.479430 12.213729 4.284222 12 6 0 -0.101796 10.427971 5.116081 13 6 0 -0.055050 9.191350 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369210 7.118126 3.444044 16 6 0 -1.478478 7.879643 5.803461 17 6 0 -2.193891 7.228602 8.034236 18 6 0 -0.874591 7.012638 7.765505 19 6 0 2.985449 4.722377 11.278425 20 6 0 0.120970 6.429657 8.682223 21 6 0 -0.114442 6.371273 10.060161 22 6 0 0.818269 5.809954 10.914100 23 6 0 2.013888 5.301684 10.397115 24 6 0 2.264342 5.361593 9.023609 25 6 0 1.322372 5.922091 8.177868 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179251 9.294632 1.966542 28 6 0 1.283847 9.733955 0.658687 29 6 0 0.321203 10.524498 0.058038 30 6 0 -0.790604 10.885526 0.808416 31 6 0 -0.892532 10.445708 2.114768 32 1 0 4.019113 11.848668 6.079500 33 1 0 0.823856 12.619181 3.527229 34 1 0 0.912127 7.972874 5.323133 35 1 0 -2.207681 8.975034 4.140841 36 1 0 -2.744158 7.002800 8.934846 37 1 0 -1.027488 6.782087 10.475317 38 1 0 0.628966 5.770809 11.980357 39 1 0 3.191548 4.967310 8.624386 40 1 0 1.511060 5.963153 7.112402 41 1 0 1.954138 8.677065 2.399314 42 1 0 0.441645 10.846926 -0.968927 43 1 0 -1.578962 11.502542 0.394451 44 1 0 -0.929834 11.080974 4.841707 45 1 0 -0.239778 10.104724 6.147098 46 1 0 -0.487224 6.499170 3.616942 47 1 0 -2.260318 6.514474 3.627478 48 1 0 -1.377452 7.428123 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917990 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482197 3.871098 5.596403 2.847802 0.000000 6 N 5.977693 5.174904 6.188864 3.085215 1.352505 7 N 7.665805 5.319719 5.658213 4.506836 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375504 9 N 9.341983 12.661368 13.162465 9.004837 10.139863 10 C 7.255067 5.837294 6.174196 4.069218 2.084599 11 C 6.630268 4.014022 5.260118 3.820481 1.343540 12 C 4.117919 2.996434 5.825982 2.421318 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847138 2.994433 5.875235 2.438871 3.849319 15 C 3.697750 3.804024 5.594883 2.960445 5.057135 16 C 1.734534 4.218258 7.165792 2.938627 4.278121 17 C 1.718370 6.332986 9.531382 4.986311 5.953834 18 C 2.540022 6.338338 8.789151 4.083014 5.355355 19 C 8.187359 11.551371 12.266415 7.976356 9.148596 20 C 3.984786 7.620191 9.489788 4.756255 6.054335 21 C 4.699646 8.700292 10.839401 6.072271 7.038788 22 C 6.072254 9.922802 11.637129 6.956646 7.940632 23 C 6.758154 10.190906 11.222974 6.760365 7.982953 24 C 6.291544 9.292007 9.926330 5.609536 7.130051 25 C 4.977342 7.977262 8.988301 4.475780 6.116526 26 C 5.273662 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139290 30 C 6.924163 2.343783 3.605895 4.797233 4.700456 31 C 5.610799 1.356928 4.059894 3.683476 3.672303 32 H 8.043512 6.911495 6.816641 4.792595 3.126666 33 H 6.810104 3.412992 5.072897 4.313357 2.133313 34 H 4.118308 4.772391 5.745001 0.977321 3.240427 35 H 2.847626 2.278100 6.220825 3.355078 4.117231 36 H 2.453611 7.246231 10.609984 6.049174 6.882130 37 H 4.423353 8.706464 11.363570 6.572351 7.290127 38 H 6.768855 10.780673 12.682800 7.975923 8.785670 39 H 7.115205 9.734219 9.768877 5.796934 7.455488 40 H 4.919317 7.364977 7.983824 3.631755 5.625246 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106629 43 H 7.360451 2.554612 4.506179 5.763676 5.426621 44 H 4.183655 2.295776 6.144683 3.359310 2.073719 45 H 3.538464 3.824736 6.766939 2.721899 2.044206 46 H 4.193583 4.642369 5.468559 2.623273 5.181298 47 H 3.433521 4.388079 6.569967 3.939847 5.961137 48 H 4.592888 3.471897 4.882130 3.367058 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433064 0.000000 9 N 9.149706 11.238062 7.628200 0.000000 10 C 1.317537 1.358380 5.739679 9.921948 0.000000 11 C 2.200613 1.319532 5.666060 11.312315 2.087780 12 C 2.439961 3.603120 3.364713 10.017269 3.477301 13 C 3.301198 4.419310 2.967044 9.999660 4.296974 14 C 4.615595 5.900733 2.476405 10.045311 5.734074 15 C 5.743599 6.938584 3.180560 10.374799 6.788864 16 C 4.730060 6.442850 1.300684 8.885557 5.999741 17 C 6.069547 8.068434 2.302822 7.749391 7.381666 18 C 5.264895 7.383014 1.381667 6.857041 6.568131 19 C 8.225425 10.371439 6.488108 1.157412 9.082952 20 C 5.638398 7.871971 2.467404 5.383559 6.859843 21 C 6.541956 8.786713 3.729538 4.825831 7.717999 22 C 7.256017 9.501050 4.874454 3.505118 8.324526 23 C 7.174975 9.385385 5.086528 2.591370 8.152630 24 C 6.359009 8.532267 4.254287 3.505622 7.341020 25 C 5.538257 7.736885 2.876153 4.827002 6.653751 26 C 4.022543 4.375438 4.426659 11.337055 4.657487 27 C 4.394866 4.490080 5.188095 11.514239 4.783113 28 C 5.475428 5.062811 6.534026 12.829526 5.626641 29 C 6.165483 5.513501 7.204906 13.912948 6.296410 30 C 5.906862 5.416545 6.681885 13.776345 6.201200 31 C 4.902559 4.865372 5.356508 12.553131 5.429402 32 H 2.098305 2.151006 6.362250 9.626226 1.081065 33 H 3.229542 2.145963 6.159873 12.257999 3.146822 34 H 3.250989 5.040515 1.919402 8.150763 4.394061 35 H 5.092226 6.131475 3.316627 10.936890 6.147818 36 H 6.944494 8.962969 3.345285 7.701480 8.241070 37 H 6.912639 9.107537 4.065501 5.629622 8.111674 38 H 8.083581 10.306656 5.830593 3.487354 9.119147 39 H 6.614466 8.679381 4.894443 3.488307 7.477739 40 H 5.132704 7.229478 2.532400 5.639946 6.227076 41 H 4.190532 4.564297 4.939429 10.715964 4.592725 42 H 7.110802 6.237349 8.277522 14.915189 7.119318 43 H 6.700336 6.081491 7.437698 14.683031 6.966206 44 H 3.266164 3.955064 4.073619 10.944338 4.121105 45 H 2.527582 4.182785 2.756340 9.188881 3.751500 46 H 5.641512 6.970081 3.005495 9.657278 6.672238 47 H 6.642028 7.926301 3.474361 10.554359 7.748527 48 H 6.090410 6.952466 4.187062 11.338834 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897951 3.918816 2.562575 1.535152 0.000000 16 C 5.462748 2.976864 2.526379 1.506942 2.481672 17 C 7.239295 4.809205 4.825218 3.916772 4.664993 18 C 6.686711 4.391031 4.274905 3.672834 4.350953 19 C 10.358926 8.947590 8.922167 8.919687 9.277941 20 C 7.392112 5.362229 5.284753 4.937129 5.489366 21 C 8.368764 6.395380 6.521774 6.142923 6.775340 22 C 9.241253 7.469245 7.585884 7.340141 7.892915 23 C 9.242807 7.657953 7.619938 7.538548 7.942922 24 C 8.368372 6.821698 6.596051 6.599899 6.886192 25 C 7.400666 5.630785 5.344987 5.240326 5.575320 26 C 3.313264 2.515617 1.525463 2.537335 2.997964 27 C 3.739368 3.584010 2.536381 3.621036 3.662628 28 C 4.396821 4.719113 3.806072 4.763640 4.651826 29 C 4.696342 5.076618 4.348426 5.118541 5.091749 30 C 4.358716 4.386319 3.844262 4.417079 4.634072 31 C 3.668602 3.103782 2.557277 3.122684 3.614830 32 H 3.131499 4.464128 5.221928 6.638114 7.639220 33 H 1.080373 2.860539 3.598405 4.874904 5.922674 34 H 4.402956 2.664284 1.930554 2.481553 3.076697 35 H 4.909632 2.738041 2.163825 1.091717 2.153292 36 H 8.162156 5.770342 5.884754 4.952558 5.661509 37 H 8.609125 6.547578 6.810443 6.305230 7.047588 38 H 10.072984 8.327151 8.544864 8.268942 8.869983 39 H 8.618524 7.278264 6.938021 7.076284 7.229278 40 H 6.860707 5.149873 4.633937 4.619331 4.804869 41 H 4.035619 3.830582 2.733478 3.865120 3.816595 42 H 5.526366 6.123575 5.431235 6.168406 6.054540 43 H 4.998986 5.062659 4.689747 5.088637 5.344822 44 H 2.720014 1.089653 2.184922 2.812924 4.225007 45 H 3.297558 1.089277 2.176729 2.737804 4.183526 46 H 6.080229 4.222730 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717549 3.027127 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933602 3.763200 2.452099 2.418956 25 C 4.161079 3.753892 2.487163 3.717337 1.398343 26 C 3.869689 6.254432 5.761811 10.288136 6.767201 27 C 4.877260 7.243167 6.561534 10.529912 7.377561 28 C 6.126795 8.530544 7.910201 11.865505 8.754873 29 C 6.576017 8.989348 8.553838 12.909683 9.549052 30 C 5.870177 8.219171 7.962876 12.722582 9.092996 31 C 4.531498 6.861735 6.611892 11.479019 7.764491 32 H 6.786226 7.985450 7.083653 8.881515 7.164870 33 H 5.739790 7.647107 7.230562 11.274442 8.085680 34 H 2.440163 4.189435 3.174837 7.094357 3.780335 35 H 2.120360 4.267170 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820193 2.742034 2.723897 4.581600 2.158321 38 H 6.858757 5.066118 4.644115 2.673000 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022164 2.686874 4.590109 2.148096 41 H 4.899689 7.145386 6.290313 9.774548 6.919993 42 H 7.639167 10.054613 9.629358 13.927623 10.618841 43 H 6.510982 8.775592 8.659550 13.611223 9.864638 44 H 3.387404 5.160509 5.010290 9.858628 6.122786 45 H 2.569718 3.956251 3.547284 8.105693 4.479187 46 H 2.769324 4.791375 4.198128 8.597371 5.102137 47 H 2.685119 4.464740 4.392228 9.448104 5.588217 48 H 3.436939 5.698745 5.407186 10.257745 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422006 1.397439 0.000000 25 C 2.410234 2.784540 2.405859 1.384465 0.000000 26 C 8.031660 9.070627 9.025598 7.925017 6.718417 27 C 8.702088 9.608958 9.365619 8.151589 7.069306 28 C 10.082191 10.990361 10.724503 9.489512 8.430295 29 C 10.838891 11.846016 11.706387 10.526768 9.387020 30 C 10.316514 11.422555 11.444982 10.360305 9.132863 31 C 8.963020 10.091843 10.173767 9.140359 7.882264 32 H 7.933083 8.371668 8.094796 7.336834 6.841044 33 H 9.088232 10.046465 10.107288 9.217254 8.168720 34 H 5.104743 5.995493 5.839043 4.726605 3.538859 35 H 6.797027 8.065429 8.393814 7.543034 6.170844 36 H 2.929260 4.246317 5.260325 5.271290 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263431 9.056054 8.681106 7.414167 6.432783 42 H 11.915598 12.911981 12.743962 11.543910 10.425619 43 H 11.040865 12.198987 12.304978 11.266969 10.007035 44 H 7.076611 8.228820 8.539804 7.771897 6.543431 45 H 5.409846 6.502985 6.797856 6.086232 4.904973 46 H 6.455262 7.444988 7.325318 6.172297 4.940618 47 H 6.782676 7.941593 8.097387 7.135819 5.821738 48 H 7.837333 8.942421 8.944934 7.838013 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625837 5.612873 6.429534 7.189296 7.200372 33 H 3.166042 3.689807 4.094467 4.083582 3.606104 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989201 5.046323 4.094281 36 H 7.308986 8.318828 9.600982 10.029782 9.215791 37 H 8.331395 9.142310 10.508188 11.150978 10.504442 38 H 10.045901 10.629987 12.013143 12.838768 12.368823 39 H 8.148969 8.191577 9.476950 10.606769 10.581692 40 H 5.904874 6.139114 7.478035 8.484438 8.322719 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988211 4.920621 4.975767 4.040424 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319638 3.649050 4.727769 5.433472 5.217277 47 H 4.007838 4.724259 5.633817 5.956967 5.404930 48 H 2.671947 3.194773 3.927330 4.236449 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466194 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434559 5.024662 4.982091 0.000000 35 H 2.827979 7.126649 4.779806 3.483581 0.000000 36 H 7.861018 8.796435 8.574193 5.230098 5.211526 37 H 9.129026 8.394142 9.261483 5.632502 6.806428 38 H 11.022680 9.124340 10.880880 7.017684 8.931497 39 H 9.437567 7.383386 9.494109 5.012728 8.081812 40 H 7.130701 6.480470 7.591339 2.756661 5.632995 41 H 3.363420 5.278916 4.253235 3.182828 4.521331 42 H 3.383811 7.967565 4.847926 6.933365 6.052489 43 H 2.132504 7.986115 4.103013 6.554082 4.562786 44 H 2.800206 5.158834 2.677566 3.644843 2.561072 45 H 4.099030 4.602614 3.783851 2.559411 3.028847 46 H 4.242165 7.415416 6.259514 2.653503 3.060122 47 H 4.428739 8.596353 6.840295 3.881570 2.514094 48 H 3.069377 7.887901 5.750516 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708598 2.455946 0.000000 39 H 6.282690 4.951730 4.298252 0.000000 40 H 4.744370 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814923 10.099445 7.351530 5.456632 42 H 11.091049 12.233233 13.909924 11.582897 9.502776 43 H 9.723359 11.144984 13.113387 11.541180 9.239260 44 H 6.056159 7.087138 9.032610 8.286817 6.107873 45 H 4.864709 5.513064 7.318773 6.656122 4.598897 46 H 5.798922 6.885437 8.468949 6.399567 4.061859 47 H 5.351702 6.963073 8.869700 7.555504 5.164489 48 H 6.691909 8.110856 9.929634 8.105654 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974880 4.514108 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490859 6.387172 6.050626 4.763285 4.411683 47 H 4.893550 6.870057 5.983104 4.908917 4.829179 48 H 3.557998 5.131494 4.544770 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494544188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2808 2689. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000215 0.000000748 0.000000306 2 9 0.000000326 0.000001140 0.000000671 3 9 -0.000000387 0.000000389 -0.000000079 4 8 -0.000000126 -0.000000029 -0.000000163 5 7 0.000000717 -0.000000123 0.000000393 6 7 0.000000744 -0.000000679 0.000000190 7 7 0.000001078 -0.000000542 0.000000431 8 7 -0.000000289 0.000000113 -0.000000060 9 7 -0.000000501 -0.000002112 -0.000001155 10 6 0.000000911 -0.000000743 0.000000246 11 6 0.000000877 -0.000000132 0.000000575 12 6 0.000000578 0.000000212 0.000000381 13 6 -0.000000018 0.000000299 0.000000176 14 6 -0.000000139 0.000000717 0.000000096 15 6 -0.000000638 0.000000835 -0.000000054 16 6 0.000000157 0.000000301 0.000000285 17 6 -0.000000068 0.000000237 0.000000078 18 6 -0.000000079 -0.000000017 -0.000000347 19 6 -0.000000385 -0.000001791 -0.000000954 20 6 -0.000000241 -0.000000517 -0.000000342 21 6 -0.000000088 -0.000000691 -0.000000364 22 6 -0.000000193 -0.000001119 -0.000000551 23 6 -0.000000337 -0.000001356 -0.000000766 24 6 -0.000000491 -0.000001132 -0.000000773 25 6 -0.000000480 -0.000000723 -0.000000562 26 6 0.000000056 0.000000552 0.000000255 27 6 -0.000000142 0.000000355 0.000000006 28 6 -0.000000272 0.000000603 0.000000104 29 6 -0.000000009 0.000000940 0.000000377 30 6 0.000000170 0.000001131 0.000000515 31 6 0.000000146 0.000000971 0.000000438 32 1 0.000001016 -0.000001173 0.000000159 33 1 0.000000946 0.000000223 0.000000681 34 1 -0.000000196 -0.000000159 -0.000000109 35 1 -0.000000035 0.000000970 0.000000361 36 1 -0.000000068 0.000000253 0.000000095 37 1 0.000000050 -0.000000531 -0.000000149 38 1 -0.000000059 -0.000001270 -0.000000511 39 1 -0.000000634 -0.000001334 -0.000000942 40 1 -0.000000520 -0.000000592 -0.000000571 41 1 -0.000000307 0.000000071 -0.000000151 42 1 -0.000000072 0.000001097 0.000000409 43 1 0.000000273 0.000001439 0.000000747 44 1 0.000000649 0.000000477 0.000000583 45 1 0.000000521 0.000000035 0.000000360 46 1 -0.000000781 0.000000570 -0.000000252 47 1 -0.000000787 0.000001058 -0.000000054 48 1 -0.000000659 0.000001030 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000062 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= 4.00D-11 DEPred=-1.34D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00276 0.00334 0.00464 0.00558 0.00846 Eigenvalues --- 0.00875 0.01090 0.01338 0.01642 0.01668 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02169 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02353 0.02407 0.02480 Eigenvalues --- 0.02535 0.02976 0.03085 0.03442 0.04389 Eigenvalues --- 0.04899 0.05125 0.05251 0.05502 0.05565 Eigenvalues --- 0.05623 0.05992 0.06765 0.07246 0.07380 Eigenvalues --- 0.07655 0.08515 0.08581 0.09628 0.12861 Eigenvalues --- 0.15307 0.15663 0.15847 0.15973 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16039 0.16091 0.16305 0.17528 0.17870 Eigenvalues --- 0.19203 0.19732 0.21537 0.22021 0.22187 Eigenvalues --- 0.22877 0.23101 0.23472 0.23516 0.23720 Eigenvalues --- 0.24174 0.24622 0.24978 0.25007 0.25097 Eigenvalues --- 0.25334 0.25775 0.25967 0.26695 0.28059 Eigenvalues --- 0.28463 0.29595 0.29780 0.30636 0.31592 Eigenvalues --- 0.33190 0.33695 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35062 0.35131 0.35353 0.35511 Eigenvalues --- 0.35542 0.35576 0.35607 0.35634 0.35736 Eigenvalues --- 0.35979 0.36053 0.36128 0.36624 0.37916 Eigenvalues --- 0.39835 0.40731 0.41365 0.42859 0.42930 Eigenvalues --- 0.43618 0.45512 0.46122 0.46352 0.47091 Eigenvalues --- 0.47203 0.47462 0.47652 0.48090 0.48371 Eigenvalues --- 0.48726 0.50116 0.51126 0.51470 0.52395 Eigenvalues --- 0.52884 0.53967 0.55843 0.56110 0.60227 Eigenvalues --- 0.66773 0.69138 1.30997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.30174301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75909305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 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2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 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0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.548111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978122 7.926455 6.673802 2 9 0 -1.988857 10.819385 2.821658 3 9 0 2.368167 9.375490 -0.054380 4 8 0 1.084421 8.418283 4.470443 5 7 0 1.125766 11.197768 5.089107 6 7 0 2.143725 10.918710 5.934776 7 7 0 2.701415 12.623963 4.566414 8 7 0 -0.492433 7.381497 6.490006 9 7 0 3.769460 4.254627 11.989861 10 6 0 3.060342 11.797211 5.582705 11 6 0 1.479432 12.213731 4.284221 12 6 0 -0.101787 10.427969 5.116083 13 6 0 -0.055049 9.191349 4.179926 14 6 0 -1.351266 8.339409 4.374020 15 6 0 -1.369219 7.118132 3.444045 16 6 0 -1.478478 7.879644 5.803463 17 6 0 -2.193896 7.228589 8.034232 18 6 0 -0.874594 7.012634 7.765505 19 6 0 2.985449 4.722386 11.278432 20 6 0 0.120968 6.429657 8.682225 21 6 0 -0.114458 6.371246 10.060160 22 6 0 0.818253 5.809931 10.914100 23 6 0 2.013888 5.301691 10.397120 24 6 0 2.264355 5.361626 9.023618 25 6 0 1.322384 5.922120 8.177875 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179247 9.294628 1.966540 28 6 0 1.283843 9.733950 0.658685 29 6 0 0.321201 10.524498 0.058038 30 6 0 -0.790604 10.885530 0.808419 31 6 0 -0.892530 10.445711 2.114771 32 1 0 4.019132 11.848654 6.079472 33 1 0 0.823851 12.619189 3.527237 34 1 0 0.912127 7.972872 5.323133 35 1 0 -2.207680 8.975042 4.140847 36 1 0 -2.744164 7.002780 8.934840 37 1 0 -1.027516 6.782037 10.475312 38 1 0 0.628939 5.770764 11.980354 39 1 0 3.191573 4.967367 8.624399 40 1 0 1.511084 5.963202 7.112412 41 1 0 1.954133 8.677057 2.399310 42 1 0 0.441641 10.846925 -0.968927 43 1 0 -1.578960 11.502549 0.394456 44 1 0 -0.929826 11.080975 4.841713 45 1 0 -0.239766 10.104722 6.147100 46 1 0 -0.487235 6.499172 3.616938 47 1 0 -2.260330 6.514483 3.627481 48 1 0 -1.377464 7.428131 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917998 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647681 4.234244 4.799820 0.000000 5 N 5.482212 3.871095 5.596402 2.847805 0.000000 6 N 5.977714 5.174901 6.188852 3.085212 1.352505 7 N 7.665821 5.319711 5.658213 4.506843 2.188586 8 N 2.551354 5.245487 7.415392 2.764061 4.375502 9 N 9.341984 12.661366 13.162469 9.004838 10.139859 10 C 7.255087 5.837288 6.174185 4.069219 2.084599 11 C 6.630281 4.014015 5.260125 3.820489 1.343540 12 C 4.117932 2.996435 5.825983 2.421318 1.449209 13 C 4.045211 2.869670 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438870 3.849319 15 C 3.697740 3.804023 5.594882 2.960445 5.057135 16 C 1.734535 4.218261 7.165791 2.938627 4.278124 17 C 1.718370 6.332992 9.531383 4.986314 5.953848 18 C 2.540022 6.338340 8.789152 4.083016 5.355361 19 C 8.187359 11.551369 12.266419 7.976358 9.148593 20 C 3.984786 7.620191 9.489789 4.756257 6.054338 21 C 4.699645 8.700299 10.839411 6.072282 7.038810 22 C 6.072253 9.922807 11.637139 6.956656 7.940649 23 C 6.758154 10.190905 11.222977 6.760367 7.982951 24 C 6.291546 9.291999 9.926325 5.609527 7.130030 25 C 4.977343 7.977254 8.988295 4.475769 6.116504 26 C 5.273665 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654524 3.657215 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924167 2.343784 3.605895 4.797233 4.700453 31 C 5.610803 1.356928 4.059894 3.683476 3.672300 32 H 8.043534 6.911489 6.816624 4.792594 3.126666 33 H 6.810112 3.412984 5.072916 4.313368 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240427 35 H 2.847626 2.278101 6.220826 3.355078 4.117229 36 H 2.453610 7.246237 10.609984 6.049178 6.882148 37 H 4.423351 8.706478 11.363586 6.572369 7.290166 38 H 6.768853 10.780683 12.682814 7.975938 8.785698 39 H 7.115206 9.734206 9.768866 5.796918 7.455451 40 H 4.919320 7.364962 7.983809 3.631730 5.625204 41 H 6.569766 4.507229 2.584536 2.261184 3.778252 42 H 8.867651 4.502956 2.590950 5.991511 6.106626 43 H 7.360455 2.554612 4.506179 5.763676 5.426618 44 H 4.183666 2.295778 6.144686 3.359310 2.073718 45 H 3.538482 3.824739 6.766938 2.721898 2.044206 46 H 4.193574 4.642367 5.468556 2.623272 5.181299 47 H 3.433506 4.388078 6.569965 3.939847 5.961137 48 H 4.592880 3.471895 4.882130 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433065 0.000000 9 N 9.149703 11.238064 7.628201 0.000000 10 C 1.317537 1.358380 5.739681 9.921948 0.000000 11 C 2.200613 1.319532 5.666059 11.312314 2.087780 12 C 2.439961 3.603119 3.364708 10.017262 3.477301 13 C 3.301195 4.419311 2.967043 9.999659 4.296972 14 C 4.615595 5.900733 2.476406 10.045313 5.734073 15 C 5.743598 6.938585 3.180566 10.374809 6.788863 16 C 4.730066 6.442854 1.300684 8.885557 5.999746 17 C 6.069568 8.068450 2.302822 7.749391 7.381687 18 C 5.264906 7.383023 1.381667 6.857042 6.568143 19 C 8.225423 10.371441 6.488109 1.157412 9.082954 20 C 5.638406 7.871978 2.467404 5.383559 6.859853 21 C 6.541988 8.786743 3.729540 4.825831 7.718034 22 C 7.256043 9.501076 4.874456 3.505118 8.324557 23 C 7.174976 9.385388 5.086529 2.591370 8.152634 24 C 6.358984 8.532246 4.254286 3.505622 7.340996 25 C 5.538231 7.736865 2.876151 4.827002 6.653728 26 C 4.022535 4.375435 4.426659 11.337055 4.657480 27 C 4.394856 4.490079 5.188095 11.514242 4.783104 28 C 5.475417 5.062809 6.534027 12.829529 5.626630 29 C 6.165473 5.513495 7.204906 13.912950 6.296399 30 C 5.906854 5.416537 6.681885 13.776346 6.201190 31 C 4.902552 4.865365 5.356508 12.553131 5.429394 32 H 2.098305 2.151006 6.362252 9.626229 1.081065 33 H 3.229542 2.145963 6.159872 12.257997 3.146822 34 H 3.250985 5.040519 1.919403 8.150764 4.394061 35 H 5.092225 6.131472 3.316626 10.936889 6.147816 36 H 6.944519 8.962989 3.345285 7.701480 8.241096 37 H 6.912691 9.107585 4.065505 5.629622 8.111729 38 H 8.083621 10.306697 5.830596 3.487353 9.119193 39 H 6.614419 8.679342 4.894441 3.488307 7.477693 40 H 5.132652 7.229435 2.532396 5.639946 6.227026 41 H 4.190522 4.564301 4.939429 10.715968 4.592718 42 H 7.110791 6.237342 8.277522 14.915192 7.119306 43 H 6.700329 6.081481 7.437698 14.683031 6.966195 44 H 3.266165 3.955062 4.073613 10.944329 4.121105 45 H 2.527585 4.182785 2.756334 9.188871 3.751502 46 H 5.641510 6.970083 3.005502 9.657291 6.672238 47 H 6.642027 7.926301 3.474367 10.554369 7.748526 48 H 6.090406 6.952465 4.187067 11.338845 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976866 2.526379 1.506942 2.481671 17 C 7.239307 4.809215 4.825222 3.916772 4.664988 18 C 6.686717 4.391034 4.274907 3.672835 4.350954 19 C 10.358925 8.947584 8.922166 8.919689 9.277950 20 C 7.392116 5.362228 5.284754 4.937130 5.489370 21 C 8.368786 6.395393 6.521783 6.142926 6.775341 22 C 9.241272 7.469254 7.585891 7.340144 7.892918 23 C 9.242807 7.657948 7.619938 7.538549 7.942930 24 C 8.368353 6.821678 6.596042 6.599899 6.886205 25 C 7.400647 5.630765 5.344977 5.240325 5.575332 26 C 3.313266 2.515617 1.525463 2.537335 2.997963 27 C 3.739374 3.584011 2.536381 3.621036 3.662627 28 C 4.396826 4.719113 3.806072 4.763639 4.651825 29 C 4.696342 5.076619 4.348426 5.118541 5.091747 30 C 4.358713 4.386320 3.844262 4.417079 4.634070 31 C 3.668599 3.103783 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638113 7.639218 33 H 1.080374 2.860539 3.598410 4.874904 5.922677 34 H 4.402960 2.664281 1.930554 2.481554 3.076702 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162171 5.770354 5.884758 4.952557 5.661503 37 H 8.609163 6.547605 6.810460 6.305235 7.047584 38 H 10.073014 8.327168 8.544876 8.268945 8.869984 39 H 8.618490 7.278233 6.938006 7.076282 7.229294 40 H 6.860669 5.149838 4.633916 4.619329 4.804887 41 H 4.035628 3.830582 2.733478 3.865120 3.816594 42 H 5.526366 6.123576 5.431235 6.168406 6.054538 43 H 4.998981 5.062660 4.689748 5.088638 5.344820 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183527 46 H 6.080232 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161077 3.753894 2.487164 3.717338 1.398343 26 C 3.869690 6.254435 5.761812 10.288137 6.767202 27 C 4.877260 7.243169 6.561536 10.529914 7.377563 28 C 6.126795 8.530545 7.910202 11.865508 8.754875 29 C 6.576018 8.989350 8.553839 12.909685 9.549053 30 C 5.870178 8.219174 7.962878 12.722582 9.092997 31 C 4.531500 6.861738 6.611894 11.479019 7.764492 32 H 6.786232 7.985475 7.083668 8.881519 7.164883 33 H 5.739792 7.647115 7.230566 11.274441 8.085682 34 H 2.440164 4.189438 3.174840 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742028 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590109 2.148096 41 H 4.899689 7.145387 6.290314 9.774551 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618843 43 H 6.510983 8.775595 8.659551 13.611222 9.864639 44 H 3.387403 5.160516 5.010290 9.858620 6.122782 45 H 2.569721 3.956265 3.547287 8.105684 4.479184 46 H 2.769324 4.791370 4.198130 8.597383 5.102144 47 H 2.685117 4.464731 4.392228 9.448114 5.588221 48 H 3.436938 5.698741 5.407187 10.257755 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070635 9.025598 7.925010 6.718409 27 C 8.702098 9.608967 9.365621 8.151583 7.069298 28 C 10.082200 10.990370 10.724505 9.489506 8.430288 29 C 10.838899 11.846024 11.706389 10.526762 9.387013 30 C 10.316523 11.422562 11.444983 10.360298 9.132855 31 C 8.963028 10.091850 10.173767 9.140351 7.882256 32 H 7.933123 8.371704 8.094802 7.336809 6.841020 33 H 9.088250 10.046480 10.107287 9.217237 8.168703 34 H 5.104753 5.995501 5.839044 4.726597 3.538849 35 H 6.797028 8.065430 8.393813 7.543032 6.170842 36 H 2.929255 4.246313 5.260326 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263441 9.056064 8.681109 7.414161 6.432776 42 H 11.915607 12.911989 12.743964 11.543905 10.425613 43 H 11.040872 12.198993 12.304979 11.266962 10.007028 44 H 7.076620 8.228825 8.539797 7.771877 6.543410 45 H 5.409859 6.502993 6.797848 6.086208 4.904948 46 H 6.455264 7.444993 7.325329 6.172313 4.940634 47 H 6.782672 7.941592 8.097396 7.135836 5.821754 48 H 7.837334 8.942424 8.944942 7.838025 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612860 6.429519 7.189280 7.200359 33 H 3.166050 3.689822 4.094482 4.083593 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.308990 8.318830 9.600983 10.029784 9.215795 37 H 8.331411 9.142326 10.508204 11.150993 10.504457 38 H 10.045913 10.630001 12.013156 12.838781 12.368834 39 H 8.148955 8.191564 9.476938 10.606757 10.581679 40 H 5.904856 6.139097 7.478020 8.484423 8.322705 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319637 3.649048 4.727766 5.433469 5.217274 47 H 4.007838 4.724259 5.633816 5.956966 5.404929 48 H 2.671947 3.194773 3.927329 4.236447 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024661 4.982097 0.000000 35 H 2.827980 7.126648 4.779802 3.483582 0.000000 36 H 7.861022 8.796465 8.574202 5.230102 5.211526 37 H 9.129041 8.394205 9.261514 5.632518 6.806431 38 H 11.022692 9.124394 10.880904 7.017696 8.931499 39 H 9.437554 7.383334 9.494079 5.012713 8.081809 40 H 7.130685 6.480418 7.591306 2.756636 5.632991 41 H 3.363420 5.278905 4.253253 3.182828 4.521332 42 H 3.383811 7.967548 4.847937 6.933365 6.052490 43 H 2.132504 7.986102 4.103012 6.554082 4.562787 44 H 2.800208 5.158834 2.677561 3.644840 2.561069 45 H 4.099032 4.602617 3.783848 2.559407 3.028847 46 H 4.242162 7.415415 6.259520 2.653508 3.060121 47 H 4.428738 8.596353 6.840296 3.881574 2.514094 48 H 3.069375 7.887897 5.750520 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317037 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814939 10.099459 7.351517 5.456614 42 H 11.091051 12.233247 13.909937 11.582885 9.502763 43 H 9.723363 11.144998 13.113398 11.541168 9.239246 44 H 6.056169 7.087161 9.032623 8.286787 6.107840 45 H 4.864725 5.513093 7.318789 6.656088 4.598857 46 H 5.798916 6.885435 8.468952 6.399588 4.061882 47 H 5.351691 6.963060 8.869694 7.555528 5.164516 48 H 6.691903 8.110854 9.929636 8.105670 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490857 6.387169 6.050622 4.763284 4.411683 47 H 4.893550 6.870056 5.983103 4.908915 4.829180 48 H 3.557999 5.131492 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492915729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000006 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2852 2398. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000108 0.000000719 0.000000238 2 9 0.000000382 0.000001108 0.000000666 3 9 -0.000000382 0.000000398 -0.000000079 4 8 -0.000000152 -0.000000048 -0.000000045 5 7 0.000000727 -0.000000172 0.000000351 6 7 0.000000723 -0.000000518 0.000000251 7 7 0.000001030 -0.000000486 0.000000471 8 7 -0.000000139 -0.000000017 -0.000000126 9 7 -0.000000340 -0.000002205 -0.000001032 10 6 0.000000984 -0.000000858 0.000000296 11 6 0.000000966 -0.000000112 0.000000467 12 6 0.000000426 0.000000149 0.000000393 13 6 0.000000112 0.000000380 0.000000153 14 6 -0.000000220 0.000000621 0.000000204 15 6 -0.000000614 0.000000848 -0.000000054 16 6 -0.000000399 0.000000586 -0.000000051 17 6 -0.000000097 0.000000298 0.000000046 18 6 -0.000000229 -0.000000080 -0.000000013 19 6 -0.000000792 -0.000001566 -0.000001287 20 6 -0.000000227 -0.000000495 -0.000000346 21 6 -0.000000082 -0.000000683 -0.000000253 22 6 0.000000065 -0.000001154 -0.000000559 23 6 -0.000000282 -0.000001392 -0.000000671 24 6 -0.000000515 -0.000001242 -0.000000587 25 6 -0.000000341 -0.000000820 -0.000000575 26 6 -0.000000041 0.000000557 0.000000210 27 6 -0.000000197 0.000000393 0.000000058 28 6 -0.000000132 0.000000552 0.000000109 29 6 -0.000000080 0.000000968 0.000000334 30 6 0.000000128 0.000001146 0.000000564 31 6 0.000000174 0.000000915 0.000000516 32 1 0.000001017 -0.000001138 0.000000177 33 1 0.000000947 0.000000176 0.000000654 34 1 -0.000000156 -0.000000124 -0.000000212 35 1 -0.000000015 0.000000945 0.000000370 36 1 -0.000000015 0.000000273 0.000000076 37 1 0.000000084 -0.000000451 -0.000000155 38 1 -0.000000038 -0.000001183 -0.000000552 39 1 -0.000000701 -0.000001393 -0.000000966 40 1 -0.000000569 -0.000000657 -0.000000605 41 1 -0.000000299 0.000000086 -0.000000161 42 1 -0.000000066 0.000001106 0.000000388 43 1 0.000000272 0.000001432 0.000000738 44 1 0.000000661 0.000000461 0.000000602 45 1 0.000000533 0.000000048 0.000000329 46 1 -0.000000788 0.000000546 -0.000000274 47 1 -0.000000773 0.000001062 -0.000000065 48 1 -0.000000659 0.000001023 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000626 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 0.000000071 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 102 174 DE= -9.46D-11 DEPred=-1.55D-11 R= 6.11D+00 Trust test= 6.11D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.93748386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75892779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15740 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27170 -0.00000 0.00000 0.00001 0.00001 1.27171 D6 -0.83567 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93453 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 -0.00000 0.00000 -0.00001 -0.00001 -1.55882 D15 2.58203 -0.00000 0.00000 -0.00001 -0.00001 2.58202 D16 0.54244 -0.00000 0.00000 -0.00001 -0.00001 0.54244 D17 1.55322 -0.00000 0.00000 -0.00001 -0.00001 1.55321 D18 -0.58912 -0.00000 0.00000 -0.00001 -0.00001 -0.58913 D19 -2.62871 0.00000 0.00000 -0.00001 -0.00001 -2.62871 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 -0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01304 -0.00000 0.00000 0.00000 0.00000 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0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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=-1.779662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926467 6.673805 2 9 0 -1.988862 10.819377 2.821653 3 9 0 2.368175 9.375499 -0.054375 4 8 0 1.084423 8.418289 4.470446 5 7 0 1.125757 11.197772 5.089110 6 7 0 2.143707 10.918721 5.934793 7 7 0 2.701409 12.623966 4.566425 8 7 0 -0.492433 7.381492 6.490003 9 7 0 3.769460 4.254614 11.989852 10 6 0 3.060327 11.797221 5.582725 11 6 0 1.479430 12.213729 4.284222 12 6 0 -0.101796 10.427971 5.116081 13 6 0 -0.055050 9.191350 4.179925 14 6 0 -1.351264 8.339404 4.374017 15 6 0 -1.369209 7.118126 3.444044 16 6 0 -1.478478 7.879643 5.803461 17 6 0 -2.193891 7.228603 8.034236 18 6 0 -0.874591 7.012638 7.765504 19 6 0 2.985449 4.722376 11.278425 20 6 0 0.120970 6.429657 8.682223 21 6 0 -0.114441 6.371274 10.060161 22 6 0 0.818270 5.809955 10.914100 23 6 0 2.013888 5.301684 10.397115 24 6 0 2.264341 5.361591 9.023608 25 6 0 1.322371 5.922089 8.177867 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179251 9.294633 1.966542 28 6 0 1.283848 9.733955 0.658687 29 6 0 0.321203 10.524498 0.058038 30 6 0 -0.790604 10.885526 0.808416 31 6 0 -0.892532 10.445707 2.114767 32 1 0 4.019112 11.848669 6.079502 33 1 0 0.823856 12.619181 3.527228 34 1 0 0.912126 7.972874 5.323134 35 1 0 -2.207681 8.975034 4.140840 36 1 0 -2.744157 7.002801 8.934847 37 1 0 -1.027487 6.782090 10.475317 38 1 0 0.628968 5.770811 11.980357 39 1 0 3.191546 4.967307 8.624385 40 1 0 1.511059 5.963151 7.112401 41 1 0 1.954138 8.677066 2.399314 42 1 0 0.441645 10.846926 -0.968927 43 1 0 -1.578962 11.502542 0.394451 44 1 0 -0.929835 11.080975 4.841707 45 1 0 -0.239778 10.104724 6.147098 46 1 0 -0.487224 6.499170 3.616942 47 1 0 -2.260318 6.514473 3.627478 48 1 0 -1.377451 7.428123 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917990 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482196 3.871098 5.596403 2.847802 0.000000 6 N 5.977692 5.174905 6.188865 3.085215 1.352505 7 N 7.665805 5.319719 5.658213 4.506836 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375504 9 N 9.341983 12.661368 13.162464 9.004836 10.139863 10 C 7.255066 5.837294 6.174197 4.069218 2.084599 11 C 6.630268 4.014022 5.260118 3.820481 1.343540 12 C 4.117918 2.996434 5.825982 2.421318 1.449209 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847138 2.994433 5.875235 2.438871 3.849319 15 C 3.697750 3.804024 5.594883 2.960445 5.057135 16 C 1.734534 4.218259 7.165792 2.938627 4.278121 17 C 1.718371 6.332986 9.531382 4.986311 5.953833 18 C 2.540022 6.338338 8.789150 4.083014 5.355355 19 C 8.187358 11.551371 12.266415 7.976356 9.148596 20 C 3.984786 7.620191 9.489787 4.756255 6.054335 21 C 4.699646 8.700292 10.839400 6.072270 7.038787 22 C 6.072255 9.922802 11.637128 6.956646 7.940631 23 C 6.758154 10.190906 11.222973 6.760365 7.982953 24 C 6.291544 9.292008 9.926330 5.609536 7.130053 25 C 4.977342 7.977263 8.988302 4.475780 6.116527 26 C 5.273662 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139290 30 C 6.924163 2.343784 3.605895 4.797233 4.700456 31 C 5.610798 1.356928 4.059894 3.683476 3.672303 32 H 8.043511 6.911495 6.816641 4.792595 3.126666 33 H 6.810103 3.412992 5.072896 4.313356 2.133313 34 H 4.118308 4.772391 5.745001 0.977321 3.240428 35 H 2.847626 2.278100 6.220825 3.355078 4.117231 36 H 2.453611 7.246231 10.609984 6.049174 6.882130 37 H 4.423353 8.706464 11.363570 6.572350 7.290126 38 H 6.768855 10.780673 12.682799 7.975922 8.785669 39 H 7.115204 9.734220 9.768878 5.796935 7.455491 40 H 4.919317 7.364978 7.983825 3.631756 5.625249 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106629 43 H 7.360451 2.554612 4.506179 5.763676 5.426621 44 H 4.183654 2.295776 6.144683 3.359310 2.073719 45 H 3.538463 3.824736 6.766939 2.721899 2.044206 46 H 4.193583 4.642369 5.468560 2.623273 5.181298 47 H 3.433521 4.388079 6.569967 3.939847 5.961137 48 H 4.592889 3.471897 4.882131 3.367058 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433064 0.000000 9 N 9.149706 11.238062 7.628200 0.000000 10 C 1.317537 1.358380 5.739679 9.921948 0.000000 11 C 2.200613 1.319532 5.666060 11.312316 2.087780 12 C 2.439961 3.603120 3.364713 10.017269 3.477301 13 C 3.301198 4.419310 2.967044 9.999659 4.296974 14 C 4.615595 5.900733 2.476405 10.045310 5.734074 15 C 5.743599 6.938584 3.180560 10.374798 6.788864 16 C 4.730060 6.442850 1.300684 8.885556 5.999740 17 C 6.069546 8.068433 2.302822 7.749391 7.381665 18 C 5.264895 7.383013 1.381667 6.857041 6.568130 19 C 8.225425 10.371439 6.488108 1.157412 9.082952 20 C 5.638398 7.871971 2.467404 5.383558 6.859843 21 C 6.541955 8.786712 3.729538 4.825831 7.717997 22 C 7.256016 9.501049 4.874454 3.505118 8.324525 23 C 7.174976 9.385385 5.086528 2.591370 8.152630 24 C 6.359011 8.532268 4.254287 3.505621 7.341021 25 C 5.538258 7.736887 2.876153 4.827001 6.653753 26 C 4.022543 4.375438 4.426659 11.337054 4.657487 27 C 4.394866 4.490080 5.188095 11.514239 4.783113 28 C 5.475429 5.062811 6.534026 12.829526 5.626641 29 C 6.165483 5.513502 7.204906 13.912947 6.296411 30 C 5.906863 5.416545 6.681885 13.776345 6.201201 31 C 4.902559 4.865372 5.356508 12.553131 5.429403 32 H 2.098305 2.151006 6.362250 9.626226 1.081065 33 H 3.229542 2.145963 6.159873 12.257999 3.146822 34 H 3.250989 5.040515 1.919402 8.150763 4.394062 35 H 5.092226 6.131475 3.316627 10.936889 6.147818 36 H 6.944492 8.962968 3.345285 7.701480 8.241069 37 H 6.912637 9.107535 4.065501 5.629622 8.111671 38 H 8.083579 10.306655 5.830593 3.487353 9.119145 39 H 6.614469 8.679384 4.894443 3.488306 7.477742 40 H 5.132707 7.229481 2.532400 5.639946 6.227079 41 H 4.190533 4.564297 4.939429 10.715964 4.592725 42 H 7.110802 6.237349 8.277522 14.915189 7.119318 43 H 6.700336 6.081491 7.437698 14.683031 6.966206 44 H 3.266164 3.955064 4.073619 10.944338 4.121105 45 H 2.527581 4.182785 2.756341 9.188882 3.751500 46 H 5.641512 6.970081 3.005494 9.657277 6.672238 47 H 6.642028 7.926301 3.474361 10.554358 7.748527 48 H 6.090410 6.952466 4.187062 11.338834 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897950 3.918816 2.562575 1.535152 0.000000 16 C 5.462747 2.976864 2.526379 1.506942 2.481672 17 C 7.239294 4.809204 4.825218 3.916772 4.664994 18 C 6.686710 4.391031 4.274905 3.672834 4.350953 19 C 10.358926 8.947590 8.922166 8.919687 9.277940 20 C 7.392112 5.362230 5.284753 4.937129 5.489366 21 C 8.368763 6.395380 6.521774 6.142923 6.775340 22 C 9.241252 7.469244 7.585883 7.340141 7.892915 23 C 9.242807 7.657954 7.619938 7.538548 7.942921 24 C 8.368373 6.821699 6.596051 6.599899 6.886192 25 C 7.400668 5.630787 5.344988 5.240326 5.575320 26 C 3.313264 2.515617 1.525463 2.537335 2.997964 27 C 3.739368 3.584010 2.536381 3.621036 3.662628 28 C 4.396821 4.719113 3.806072 4.763640 4.651827 29 C 4.696341 5.076618 4.348426 5.118541 5.091749 30 C 4.358716 4.386319 3.844262 4.417079 4.634072 31 C 3.668602 3.103782 2.557277 3.122684 3.614830 32 H 3.131499 4.464128 5.221928 6.638114 7.639220 33 H 1.080373 2.860539 3.598405 4.874904 5.922674 34 H 4.402956 2.664284 1.930554 2.481553 3.076697 35 H 4.909633 2.738042 2.163825 1.091717 2.153292 36 H 8.162155 5.770341 5.884753 4.952558 5.661510 37 H 8.609123 6.547577 6.810443 6.305230 7.047588 38 H 10.072983 8.327151 8.544864 8.268941 8.869983 39 H 8.618526 7.278265 6.938022 7.076284 7.229277 40 H 6.860709 5.149875 4.633938 4.619332 4.804868 41 H 4.035618 3.830582 2.733478 3.865120 3.816595 42 H 5.526366 6.123575 5.431235 6.168406 6.054540 43 H 4.998987 5.062659 4.689747 5.088637 5.344822 44 H 2.720015 1.089653 2.184922 2.812924 4.225007 45 H 3.297558 1.089277 2.176729 2.737804 4.183526 46 H 6.080228 4.222730 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717549 3.027127 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320138 5.196308 4.265683 1.433957 2.792189 24 C 5.542439 4.933601 3.763200 2.452099 2.418956 25 C 4.161079 3.753892 2.487164 3.717337 1.398343 26 C 3.869689 6.254432 5.761810 10.288136 6.767201 27 C 4.877260 7.243167 6.561534 10.529911 7.377561 28 C 6.126795 8.530544 7.910201 11.865504 8.754873 29 C 6.576017 8.989348 8.553837 12.909683 9.549052 30 C 5.870177 8.219171 7.962876 12.722581 9.092996 31 C 4.531498 6.861735 6.611892 11.479019 7.764491 32 H 6.786225 7.985449 7.083652 8.881515 7.164870 33 H 5.739790 7.647107 7.230562 11.274442 8.085680 34 H 2.440163 4.189434 3.174837 7.094357 3.780334 35 H 2.120360 4.267170 4.332010 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820193 2.742034 2.723897 4.581599 2.158321 38 H 6.858756 5.066118 4.644115 2.672999 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022164 2.686874 4.590108 2.148096 41 H 4.899689 7.145386 6.290312 9.774547 6.919992 42 H 7.639167 10.054613 9.629358 13.927622 10.618841 43 H 6.510982 8.775591 8.659550 13.611222 9.864638 44 H 3.387404 5.160509 5.010290 9.858629 6.122786 45 H 2.569718 3.956251 3.547284 8.105694 4.479187 46 H 2.769324 4.791375 4.198127 8.597370 5.102137 47 H 2.685119 4.464740 4.392228 9.448103 5.588217 48 H 3.436939 5.698746 5.407186 10.257744 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031660 9.070626 9.025598 7.925018 6.718418 27 C 8.702088 9.608958 9.365618 8.151590 7.069306 28 C 10.082190 10.990361 10.724503 9.489512 8.430295 29 C 10.838890 11.846015 11.706387 10.526768 9.387020 30 C 10.316514 11.422554 11.444982 10.360306 9.132863 31 C 8.963019 10.091843 10.173767 9.140359 7.882265 32 H 7.933081 8.371666 8.094796 7.336836 6.841045 33 H 9.088232 10.046465 10.107288 9.217255 8.168721 34 H 5.104743 5.995493 5.839043 4.726605 3.538859 35 H 6.797027 8.065429 8.393814 7.543034 6.170845 36 H 2.929260 4.246317 5.260325 5.271290 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263430 9.056053 8.681105 7.414167 6.432784 42 H 11.915598 12.911980 12.743962 11.543911 10.425619 43 H 11.040864 12.198987 12.304978 11.266970 10.007035 44 H 7.076611 8.228820 8.539805 7.771899 6.543432 45 H 5.409845 6.502985 6.797857 6.086233 4.904974 46 H 6.455261 7.444988 7.325317 6.172296 4.940617 47 H 6.782677 7.941593 8.097387 7.135818 5.821737 48 H 7.837332 8.942420 8.944933 7.838012 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625838 5.612873 6.429535 7.189296 7.200372 33 H 3.166042 3.689806 4.094466 4.083582 3.606104 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989201 5.046323 4.094281 36 H 7.308986 8.318827 9.600982 10.029782 9.215791 37 H 8.331394 9.142309 10.508188 11.150978 10.504441 38 H 10.045900 10.629986 12.013142 12.838768 12.368822 39 H 8.148969 8.191578 9.476950 10.606769 10.581692 40 H 5.904875 6.139115 7.478036 8.484439 8.322720 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988211 4.920620 4.975767 4.040423 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319639 3.649050 4.727769 5.433473 5.217277 47 H 4.007838 4.724259 5.633817 5.956967 5.404930 48 H 2.671947 3.194773 3.927330 4.236449 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466194 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434559 5.024663 4.982091 0.000000 35 H 2.827979 7.126649 4.779806 3.483581 0.000000 36 H 7.861018 8.796433 8.574193 5.230098 5.211526 37 H 9.129025 8.394139 9.261482 5.632501 6.806428 38 H 11.022680 9.124337 10.880879 7.017683 8.931497 39 H 9.437568 7.383389 9.494110 5.012729 8.081813 40 H 7.130702 6.480473 7.591340 2.756662 5.632996 41 H 3.363420 5.278917 4.253234 3.182828 4.521331 42 H 3.383811 7.967565 4.847925 6.933365 6.052489 43 H 2.132504 7.986115 4.103013 6.554082 4.562786 44 H 2.800206 5.158834 2.677567 3.644843 2.561072 45 H 4.099030 4.602614 3.783851 2.559412 3.028847 46 H 4.242165 7.415416 6.259514 2.653502 3.060122 47 H 4.428739 8.596354 6.840295 3.881570 2.514094 48 H 3.069377 7.887901 5.750515 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317050 0.000000 38 H 4.708599 2.455946 0.000000 39 H 6.282690 4.951729 4.298252 0.000000 40 H 4.744370 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814922 10.099444 7.351530 5.456633 42 H 11.091049 12.233232 13.909923 11.582897 9.502777 43 H 9.723359 11.144984 13.113386 11.541181 9.239261 44 H 6.056159 7.087137 9.032609 8.286819 6.107875 45 H 4.864708 5.513063 7.318773 6.656125 4.598899 46 H 5.798923 6.885437 8.468949 6.399565 4.061858 47 H 5.351703 6.963073 8.869700 7.555503 5.164487 48 H 6.691910 8.110856 9.929634 8.105653 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974880 4.514108 0.000000 45 H 4.571364 7.187003 6.069617 1.770110 0.000000 46 H 3.490859 6.387172 6.050626 4.763285 4.411683 47 H 4.893550 6.870057 5.983104 4.908917 4.829179 48 H 3.557998 5.131494 4.544770 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494724233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3107 1486. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000190 0.000000745 0.000000305 2 9 0.000000327 0.000001141 0.000000671 3 9 -0.000000385 0.000000389 -0.000000081 4 8 -0.000000130 -0.000000030 -0.000000158 5 7 0.000000709 -0.000000141 0.000000403 6 7 0.000000747 -0.000000679 0.000000186 7 7 0.000001094 -0.000000548 0.000000431 8 7 -0.000000305 0.000000126 -0.000000070 9 7 -0.000000535 -0.000002092 -0.000001185 10 6 0.000000905 -0.000000733 0.000000245 11 6 0.000000870 -0.000000126 0.000000579 12 6 0.000000581 0.000000214 0.000000377 13 6 -0.000000025 0.000000294 0.000000169 14 6 -0.000000134 0.000000726 0.000000102 15 6 -0.000000641 0.000000834 -0.000000052 16 6 0.000000152 0.000000303 0.000000247 17 6 -0.000000065 0.000000230 0.000000089 18 6 -0.000000086 -0.000000029 -0.000000306 19 6 -0.000000269 -0.000001861 -0.000000851 20 6 -0.000000245 -0.000000516 -0.000000343 21 6 -0.000000100 -0.000000684 -0.000000367 22 6 -0.000000270 -0.000001084 -0.000000540 23 6 -0.000000338 -0.000001357 -0.000000764 24 6 -0.000000491 -0.000001121 -0.000000854 25 6 -0.000000491 -0.000000716 -0.000000574 26 6 0.000000057 0.000000555 0.000000249 27 6 -0.000000148 0.000000356 0.000000014 28 6 -0.000000272 0.000000602 0.000000103 29 6 -0.000000007 0.000000942 0.000000375 30 6 0.000000165 0.000001130 0.000000521 31 6 0.000000153 0.000000965 0.000000437 32 1 0.000001014 -0.000001174 0.000000158 33 1 0.000000944 0.000000226 0.000000677 34 1 -0.000000191 -0.000000159 -0.000000110 35 1 -0.000000030 0.000000969 0.000000364 36 1 -0.000000063 0.000000253 0.000000091 37 1 0.000000055 -0.000000534 -0.000000151 38 1 -0.000000061 -0.000001271 -0.000000501 39 1 -0.000000624 -0.000001338 -0.000000946 40 1 -0.000000519 -0.000000592 -0.000000570 41 1 -0.000000308 0.000000072 -0.000000152 42 1 -0.000000071 0.000001097 0.000000407 43 1 0.000000273 0.000001440 0.000000746 44 1 0.000000649 0.000000477 0.000000583 45 1 0.000000522 0.000000035 0.000000360 46 1 -0.000000780 0.000000570 -0.000000252 47 1 -0.000000786 0.000001059 -0.000000054 48 1 -0.000000659 0.000001030 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000063 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= 5.68D-11 DEPred=-1.78D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-8.44302522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75892782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.541502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926456 6.673802 2 9 0 -1.988857 10.819384 2.821658 3 9 0 2.368168 9.375491 -0.054379 4 8 0 1.084421 8.418283 4.470443 5 7 0 1.125766 11.197769 5.089107 6 7 0 2.143724 10.918711 5.934777 7 7 0 2.701414 12.623964 4.566415 8 7 0 -0.492433 7.381496 6.490006 9 7 0 3.769460 4.254626 11.989860 10 6 0 3.060341 11.797212 5.582706 11 6 0 1.479432 12.213731 4.284221 12 6 0 -0.101788 10.427969 5.116083 13 6 0 -0.055049 9.191349 4.179926 14 6 0 -1.351266 8.339409 4.374020 15 6 0 -1.369219 7.118132 3.444045 16 6 0 -1.478478 7.879644 5.803463 17 6 0 -2.193895 7.228591 8.034233 18 6 0 -0.874593 7.012635 7.765505 19 6 0 2.985448 4.722385 11.278432 20 6 0 0.120968 6.429657 8.682225 21 6 0 -0.114457 6.371248 10.060160 22 6 0 0.818254 5.809932 10.914100 23 6 0 2.013888 5.301690 10.397120 24 6 0 2.264355 5.361624 9.023617 25 6 0 1.322383 5.922118 8.177875 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179248 9.294628 1.966540 28 6 0 1.283843 9.733950 0.658685 29 6 0 0.321201 10.524498 0.058038 30 6 0 -0.790604 10.885529 0.808418 31 6 0 -0.892531 10.445711 2.114770 32 1 0 4.019131 11.848656 6.079474 33 1 0 0.823851 12.619188 3.527237 34 1 0 0.912127 7.972872 5.323133 35 1 0 -2.207680 8.975042 4.140847 36 1 0 -2.744164 7.002782 8.934841 37 1 0 -1.027514 6.782041 10.475313 38 1 0 0.628941 5.770767 11.980354 39 1 0 3.191571 4.967363 8.624398 40 1 0 1.511083 5.963199 7.112412 41 1 0 1.954134 8.677058 2.399310 42 1 0 0.441642 10.846925 -0.968927 43 1 0 -1.578960 11.502548 0.394455 44 1 0 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6.332991 9.531383 4.986314 5.953847 18 C 2.540022 6.338340 8.789151 4.083016 5.355361 19 C 8.187359 11.551370 12.266419 7.976357 9.148593 20 C 3.984786 7.620191 9.489789 4.756257 6.054338 21 C 4.699645 8.700299 10.839410 6.072281 7.038809 22 C 6.072253 9.922807 11.637138 6.956655 7.940648 23 C 6.758154 10.190905 11.222977 6.760367 7.982951 24 C 6.291545 9.292000 9.926325 5.609528 7.130031 25 C 4.977343 7.977255 8.988296 4.475770 6.116506 26 C 5.273665 2.369966 3.620786 2.360646 3.012766 27 C 6.427591 3.618425 2.346101 2.654525 3.657216 28 C 7.590324 4.070281 1.346371 4.037357 4.668660 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924166 2.343784 3.605895 4.797233 4.700453 31 C 5.610803 1.356928 4.059894 3.683476 3.672300 32 H 8.043532 6.911489 6.816625 4.792594 3.126666 33 H 6.810111 3.412985 5.072915 4.313367 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240427 35 H 2.847626 2.278101 6.220826 3.355078 4.117229 36 H 2.453610 7.246237 10.609984 6.049178 6.882146 37 H 4.423351 8.706478 11.363585 6.572368 7.290164 38 H 6.768853 10.780682 12.682813 7.975937 8.785697 39 H 7.115206 9.734207 9.768867 5.796920 7.455454 40 H 4.919320 7.364963 7.983810 3.631732 5.625207 41 H 6.569766 4.507229 2.584536 2.261185 3.778251 42 H 8.867651 4.502956 2.590950 5.991511 6.106626 43 H 7.360454 2.554612 4.506179 5.763676 5.426618 44 H 4.183665 2.295778 6.144686 3.359310 2.073718 45 H 3.538481 3.824739 6.766938 2.721898 2.044206 46 H 4.193575 4.642367 5.468556 2.623272 5.181299 47 H 3.433507 4.388078 6.569966 3.939847 5.961137 48 H 4.592881 3.471895 4.882130 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433065 0.000000 9 N 9.149703 11.238064 7.628200 0.000000 10 C 1.317537 1.358380 5.739681 9.921949 0.000000 11 C 2.200613 1.319532 5.666059 11.312314 2.087780 12 C 2.439961 3.603119 3.364709 10.017262 3.477301 13 C 3.301195 4.419311 2.967043 9.999659 4.296972 14 C 4.615595 5.900733 2.476406 10.045312 5.734073 15 C 5.743598 6.938585 3.180565 10.374808 6.788863 16 C 4.730065 6.442853 1.300684 8.885557 5.999746 17 C 6.069567 8.068449 2.302822 7.749391 7.381685 18 C 5.264906 7.383023 1.381667 6.857041 6.568142 19 C 8.225424 10.371441 6.488108 1.157412 9.082955 20 C 5.638405 7.871978 2.467404 5.383559 6.859852 21 C 6.541986 8.786741 3.729540 4.825831 7.718032 22 C 7.256042 9.501075 4.874456 3.505118 8.324556 23 C 7.174976 9.385388 5.086529 2.591370 8.152634 24 C 6.358986 8.532248 4.254286 3.505622 7.340998 25 C 5.538234 7.736867 2.876151 4.827002 6.653730 26 C 4.022536 4.375435 4.426659 11.337055 4.657480 27 C 4.394856 4.490079 5.188095 11.514242 4.783105 28 C 5.475418 5.062809 6.534027 12.829529 5.626631 29 C 6.165473 5.513496 7.204906 13.912950 6.296400 30 C 5.906855 5.416538 6.681885 13.776346 6.201190 31 C 4.902553 4.865366 5.356508 12.553131 5.429395 32 H 2.098305 2.151006 6.362252 9.626229 1.081065 33 H 3.229542 2.145963 6.159872 12.257998 3.146822 34 H 3.250985 5.040518 1.919402 8.150764 4.394061 35 H 5.092225 6.131472 3.316626 10.936889 6.147816 36 H 6.944518 8.962988 3.345285 7.701480 8.241094 37 H 6.912688 9.107582 4.065504 5.629622 8.111726 38 H 8.083618 10.306694 5.830596 3.487353 9.119190 39 H 6.614423 8.679345 4.894441 3.488307 7.477697 40 H 5.132656 7.229438 2.532396 5.639946 6.227030 41 H 4.190523 4.564300 4.939429 10.715968 4.592719 42 H 7.110792 6.237342 8.277522 14.915191 7.119306 43 H 6.700329 6.081482 7.437698 14.683031 6.966196 44 H 3.266165 3.955062 4.073613 10.944330 4.121105 45 H 2.527585 4.182785 2.756335 9.188872 3.751502 46 H 5.641510 6.970083 3.005502 9.657290 6.672238 47 H 6.642027 7.926301 3.474366 10.554368 7.748526 48 H 6.090407 6.952465 4.187067 11.338844 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976866 2.526379 1.506942 2.481671 17 C 7.239306 4.809214 4.825222 3.916772 4.664989 18 C 6.686716 4.391034 4.274907 3.672835 4.350954 19 C 10.358925 8.947584 8.922166 8.919689 9.277949 20 C 7.392116 5.362228 5.284754 4.937130 5.489370 21 C 8.368785 6.395393 6.521783 6.142926 6.775341 22 C 9.241271 7.469253 7.585891 7.340144 7.892918 23 C 9.242807 7.657949 7.619938 7.538549 7.942929 24 C 8.368354 6.821680 6.596043 6.599899 6.886204 25 C 7.400649 5.630767 5.344978 5.240325 5.575331 26 C 3.313265 2.515617 1.525463 2.537335 2.997963 27 C 3.739374 3.584011 2.536381 3.621036 3.662627 28 C 4.396826 4.719113 3.806072 4.763639 4.651825 29 C 4.696342 5.076619 4.348426 5.118541 5.091748 30 C 4.358714 4.386320 3.844262 4.417079 4.634070 31 C 3.668599 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221925 6.638113 7.639218 33 H 1.080374 2.860539 3.598410 4.874904 5.922677 34 H 4.402960 2.664281 1.930554 2.481554 3.076701 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162170 5.770353 5.884758 4.952557 5.661503 37 H 8.609161 6.547603 6.810459 6.305234 7.047584 38 H 10.073012 8.327167 8.544876 8.268945 8.869983 39 H 8.618492 7.278236 6.938007 7.076282 7.229293 40 H 6.860672 5.149840 4.633918 4.619329 4.804885 41 H 4.035627 3.830582 2.733478 3.865120 3.816594 42 H 5.526366 6.123576 5.431235 6.168406 6.054538 43 H 4.998982 5.062660 4.689748 5.088638 5.344820 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183526 46 H 6.080232 4.222730 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973047 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161078 3.753894 2.487164 3.717337 1.398343 26 C 3.869690 6.254435 5.761812 10.288136 6.767202 27 C 4.877260 7.243169 6.561535 10.529914 7.377563 28 C 6.126795 8.530545 7.910202 11.865507 8.754874 29 C 6.576018 8.989349 8.553839 12.909685 9.549053 30 C 5.870178 8.219174 7.962878 12.722582 9.092997 31 C 4.531500 6.861738 6.611894 11.479019 7.764492 32 H 6.786232 7.985473 7.083667 8.881520 7.164882 33 H 5.739792 7.647114 7.230565 11.274441 8.085682 34 H 2.440164 4.189438 3.174839 7.094358 3.780336 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870664 4.631903 2.673274 3.401507 40 H 3.784651 4.022168 2.686875 4.590108 2.148096 41 H 4.899689 7.145387 6.290314 9.774551 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618842 43 H 6.510983 8.775595 8.659551 13.611222 9.864639 44 H 3.387403 5.160515 5.010290 9.858620 6.122782 45 H 2.569721 3.956264 3.547287 8.105685 4.479184 46 H 2.769324 4.791370 4.198130 8.597382 5.102143 47 H 2.685117 4.464731 4.392228 9.448113 5.588220 48 H 3.436938 5.698741 5.407187 10.257754 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031669 9.070634 9.025598 7.925010 6.718410 27 C 8.702097 9.608967 9.365621 8.151584 7.069299 28 C 10.082199 10.990370 10.724505 9.489507 8.430289 29 C 10.838899 11.846024 11.706388 10.526763 9.387013 30 C 10.316522 11.422561 11.444983 10.360299 9.132856 31 C 8.963028 10.091850 10.173767 9.140352 7.882257 32 H 7.933121 8.371702 8.094803 7.336812 6.841022 33 H 9.088249 10.046479 10.107288 9.217239 8.168704 34 H 5.104752 5.995501 5.839044 4.726597 3.538849 35 H 6.797028 8.065430 8.393814 7.543032 6.170842 36 H 2.929255 4.246314 5.260326 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263440 9.056063 8.681108 7.414161 6.432776 42 H 11.915607 12.911989 12.743964 11.543905 10.425613 43 H 11.040872 12.198993 12.304979 11.266963 10.007028 44 H 7.076620 8.228825 8.539798 7.771879 6.543412 45 H 5.409858 6.502993 6.797848 6.086210 4.904950 46 H 6.455264 7.444993 7.325328 6.172312 4.940632 47 H 6.782672 7.941592 8.097395 7.135834 5.821753 48 H 7.837334 8.942424 8.944942 7.838024 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612861 6.429520 7.189281 7.200360 33 H 3.166050 3.689821 4.094481 4.083592 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.308990 8.318829 9.600983 10.029784 9.215794 37 H 8.331410 9.142324 10.508203 11.150992 10.504456 38 H 10.045912 10.630000 12.013155 12.838780 12.368833 39 H 8.148956 8.191565 9.476939 10.606757 10.581680 40 H 5.904857 6.139098 7.478021 8.484424 8.322706 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975769 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319637 3.649048 4.727766 5.433469 5.217274 47 H 4.007838 4.724259 5.633816 5.956966 5.404929 48 H 2.671947 3.194773 3.927329 4.236447 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466185 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024661 4.982097 0.000000 35 H 2.827980 7.126648 4.779802 3.483582 0.000000 36 H 7.861022 8.796463 8.574202 5.230102 5.211526 37 H 9.129040 8.394201 9.261512 5.632516 6.806431 38 H 11.022691 9.124391 10.880903 7.017695 8.931499 39 H 9.437555 7.383338 9.494082 5.012714 8.081809 40 H 7.130687 6.480422 7.591308 2.756638 5.632992 41 H 3.363420 5.278906 4.253252 3.182828 4.521332 42 H 3.383811 7.967549 4.847936 6.933365 6.052490 43 H 2.132504 7.986103 4.103012 6.554082 4.562787 44 H 2.800208 5.158834 2.677562 3.644840 2.561069 45 H 4.099032 4.602617 3.783848 2.559407 3.028847 46 H 4.242162 7.415415 6.259520 2.653508 3.060121 47 H 4.428738 8.596353 6.840296 3.881573 2.514094 48 H 3.069375 7.887897 5.750519 3.754529 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708593 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814938 10.099458 7.351517 5.456615 42 H 11.091051 12.233246 13.909936 11.582886 9.502764 43 H 9.723363 11.144997 13.113397 11.541169 9.239247 44 H 6.056168 7.087159 9.032622 8.286790 6.107843 45 H 4.864724 5.513092 7.318789 6.656091 4.598860 46 H 5.798917 6.885435 8.468951 6.399586 4.061880 47 H 5.351691 6.963061 8.869694 7.555526 5.164514 48 H 6.691903 8.110854 9.929636 8.105668 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974883 4.514110 0.000000 45 H 4.571362 7.187004 6.069619 1.770110 0.000000 46 H 3.490857 6.387169 6.050623 4.763284 4.411683 47 H 4.893550 6.870056 5.983103 4.908915 4.829180 48 H 3.557999 5.131492 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493034826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000006 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1103 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 0.000000175 0.000000698 0.000000232 2 9 0.000000383 0.000001111 0.000000663 3 9 -0.000000378 0.000000396 -0.000000085 4 8 -0.000000162 -0.000000052 -0.000000045 5 7 0.000000717 -0.000000200 0.000000382 6 7 0.000000728 -0.000000517 0.000000234 7 7 0.000001058 -0.000000480 0.000000485 8 7 -0.000000092 -0.000000008 -0.000000172 9 7 -0.000000509 -0.000002103 -0.000001184 10 6 0.000000978 -0.000000857 0.000000285 11 6 0.000000951 -0.000000105 0.000000458 12 6 0.000000419 0.000000159 0.000000390 13 6 0.000000116 0.000000381 0.000000147 14 6 -0.000000210 0.000000617 0.000000235 15 6 -0.000000619 0.000000842 -0.000000057 16 6 -0.000000503 0.000000638 -0.000000120 17 6 -0.000000075 0.000000297 0.000000018 18 6 -0.000000284 -0.000000124 0.000000160 19 6 -0.000000266 -0.000001880 -0.000000814 20 6 -0.000000209 -0.000000497 -0.000000352 21 6 -0.000000091 -0.000000676 -0.000000325 22 6 -0.000000196 -0.000001046 -0.000000486 23 6 -0.000000463 -0.000001286 -0.000000824 24 6 -0.000000484 -0.000001209 -0.000000871 25 6 -0.000000408 -0.000000781 -0.000000567 26 6 -0.000000032 0.000000560 0.000000198 27 6 -0.000000222 0.000000397 0.000000083 28 6 -0.000000122 0.000000544 0.000000111 29 6 -0.000000081 0.000000972 0.000000326 30 6 0.000000112 0.000001151 0.000000575 31 6 0.000000194 0.000000899 0.000000527 32 1 0.000001016 -0.000001141 0.000000175 33 1 0.000000942 0.000000181 0.000000650 34 1 -0.000000145 -0.000000117 -0.000000221 35 1 -0.000000005 0.000000937 0.000000376 36 1 -0.000000006 0.000000273 0.000000063 37 1 0.000000102 -0.000000468 -0.000000153 38 1 -0.000000017 -0.000001205 -0.000000513 39 1 -0.000000653 -0.000001410 -0.000000948 40 1 -0.000000554 -0.000000659 -0.000000593 41 1 -0.000000300 0.000000086 -0.000000164 42 1 -0.000000064 0.000001107 0.000000383 43 1 0.000000272 0.000001434 0.000000735 44 1 0.000000670 0.000000458 0.000000607 45 1 0.000000534 0.000000052 0.000000324 46 1 -0.000000789 0.000000547 -0.000000275 47 1 -0.000000770 0.000001063 -0.000000065 48 1 -0.000000659 0.000001021 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000059 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= -5.64D-11 DEPred=-1.54D-11 R= 3.66D+00 Trust test= 3.66D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.64255110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75892779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 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0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.176613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.926465 6.673805 2 9 0 -1.988861 10.819378 2.821654 3 9 0 2.368174 9.375498 -0.054376 4 8 0 1.084422 8.418288 4.470445 5 7 0 1.125758 11.197771 5.089110 6 7 0 2.143710 10.918719 5.934791 7 7 0 2.701410 12.623965 4.566424 8 7 0 -0.492433 7.381492 6.490003 9 7 0 3.769460 4.254617 11.989853 10 6 0 3.060329 11.797219 5.582723 11 6 0 1.479430 12.213729 4.284222 12 6 0 -0.101795 10.427970 5.116081 13 6 0 -0.055050 9.191349 4.179925 14 6 0 -1.351264 8.339405 4.374017 15 6 0 -1.369211 7.118126 3.444044 16 6 0 -1.478478 7.879643 5.803461 17 6 0 -2.193892 7.228601 8.034235 18 6 0 -0.874592 7.012637 7.765505 19 6 0 2.985449 4.722378 11.278426 20 6 0 0.120969 6.429657 8.682223 21 6 0 -0.114444 6.371271 10.060161 22 6 0 0.818268 5.809953 10.914100 23 6 0 2.013888 5.301685 10.397115 24 6 0 2.264343 5.361596 9.023609 25 6 0 1.322372 5.922093 8.177868 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179250 9.294632 1.966542 28 6 0 1.283847 9.733955 0.658687 29 6 0 0.321203 10.524499 0.058038 30 6 0 -0.790604 10.885527 0.808416 31 6 0 -0.892532 10.445708 2.114768 32 1 0 4.019114 11.848666 6.079498 33 1 0 0.823856 12.619182 3.527230 34 1 0 0.912127 7.972874 5.323133 35 1 0 -2.207681 8.975035 4.140841 36 1 0 -2.744158 7.002798 8.934846 37 1 0 -1.027490 6.782084 10.475317 38 1 0 0.628964 5.770806 11.980356 39 1 0 3.191550 4.967315 8.624387 40 1 0 1.511062 5.963157 7.112403 41 1 0 1.954137 8.677064 2.399313 42 1 0 0.441644 10.846926 -0.968927 43 1 0 -1.578962 11.502543 0.394452 44 1 0 -0.929834 11.080974 4.841708 45 1 0 -0.239777 10.104724 6.147098 46 1 0 -0.487225 6.499170 3.616941 47 1 0 -2.260319 6.514474 3.627478 48 1 0 -1.377453 7.428124 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917991 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482198 3.871097 5.596403 2.847803 0.000000 6 N 5.977695 5.174904 6.188863 3.085215 1.352505 7 N 7.665807 5.319718 5.658213 4.506837 2.188586 8 N 2.551354 5.245488 7.415391 2.764061 4.375503 9 N 9.341984 12.661368 13.162465 9.004837 10.139862 10 C 7.255069 5.837293 6.174196 4.069218 2.084599 11 C 6.630269 4.014021 5.260119 3.820482 1.343540 12 C 4.117920 2.996434 5.825982 2.421318 1.449209 13 C 4.045206 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438871 3.849319 15 C 3.697749 3.804024 5.594883 2.960445 5.057135 16 C 1.734534 4.218259 7.165792 2.938627 4.278121 17 C 1.718370 6.332987 9.531382 4.986311 5.953835 18 C 2.540022 6.338338 8.789151 4.083014 5.355355 19 C 8.187359 11.551371 12.266416 7.976356 9.148595 20 C 3.984786 7.620191 9.489788 4.756256 6.054335 21 C 4.699646 8.700292 10.839402 6.072272 7.038789 22 C 6.072254 9.922802 11.637130 6.956647 7.940632 23 C 6.758154 10.190906 11.222974 6.760365 7.982952 24 C 6.291544 9.292006 9.926329 5.609535 7.130049 25 C 4.977342 7.977261 8.988301 4.475779 6.116524 26 C 5.273662 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139290 30 C 6.924163 2.343783 3.605895 4.797233 4.700456 31 C 5.610799 1.356928 4.059894 3.683476 3.672303 32 H 8.043514 6.911495 6.816640 4.792595 3.126666 33 H 6.810104 3.412991 5.072899 4.313358 2.133313 34 H 4.118309 4.772391 5.745001 0.977321 3.240427 35 H 2.847626 2.278100 6.220825 3.355078 4.117231 36 H 2.453611 7.246231 10.609984 6.049175 6.882132 37 H 4.423353 8.706465 11.363572 6.572353 7.290130 38 H 6.768855 10.780674 12.682801 7.975924 8.785672 39 H 7.115205 9.734218 9.768877 5.796933 7.455485 40 H 4.919317 7.364976 7.983823 3.631753 5.625243 41 H 6.569765 4.507229 2.584536 2.261185 3.778251 42 H 8.867649 4.502956 2.590950 5.991512 6.106629 43 H 7.360451 2.554612 4.506179 5.763676 5.426621 44 H 4.183656 2.295776 6.144684 3.359310 2.073719 45 H 3.538466 3.824736 6.766939 2.721899 2.044206 46 H 4.193582 4.642369 5.468559 2.623273 5.181298 47 H 3.433519 4.388079 6.569966 3.939847 5.961137 48 H 4.592888 3.471897 4.882130 3.367058 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446288 6.433064 0.000000 9 N 9.149705 11.238062 7.628200 0.000000 10 C 1.317537 1.358380 5.739679 9.921947 0.000000 11 C 2.200613 1.319532 5.666059 11.312315 2.087780 12 C 2.439961 3.603120 3.364712 10.017268 3.477301 13 C 3.301197 4.419310 2.967043 9.999659 4.296974 14 C 4.615595 5.900733 2.476405 10.045311 5.734074 15 C 5.743599 6.938584 3.180561 10.374800 6.788864 16 C 4.730061 6.442850 1.300684 8.885557 5.999741 17 C 6.069549 8.068435 2.302822 7.749391 7.381667 18 C 5.264896 7.383014 1.381667 6.857042 6.568131 19 C 8.225424 10.371438 6.488108 1.157412 9.082952 20 C 5.638398 7.871971 2.467404 5.383559 6.859843 21 C 6.541958 8.786715 3.729538 4.825831 7.718001 22 C 7.256019 9.501051 4.874454 3.505118 8.324528 23 C 7.174975 9.385384 5.086529 2.591370 8.152630 24 C 6.359007 8.532264 4.254287 3.505622 7.341017 25 C 5.538254 7.736883 2.876153 4.827002 6.653749 26 C 4.022542 4.375438 4.426659 11.337055 4.657486 27 C 4.394865 4.490080 5.188095 11.514240 4.783112 28 C 5.475427 5.062811 6.534026 12.829527 5.626640 29 C 6.165482 5.513501 7.204906 13.912948 6.296410 30 C 5.906862 5.416545 6.681885 13.776345 6.201199 31 C 4.902558 4.865372 5.356508 12.553131 5.429402 32 H 2.098305 2.151006 6.362250 9.626225 1.081065 33 H 3.229542 2.145963 6.159873 12.257998 3.146822 34 H 3.250988 5.040515 1.919402 8.150764 4.394061 35 H 5.092226 6.131475 3.316627 10.936890 6.147818 36 H 6.944496 8.962970 3.345285 7.701480 8.241072 37 H 6.912643 9.107540 4.065501 5.629622 8.111678 38 H 8.083584 10.306659 5.830594 3.487354 9.119150 39 H 6.614461 8.679377 4.894443 3.488307 7.477735 40 H 5.132699 7.229474 2.532400 5.639946 6.227072 41 H 4.190532 4.564298 4.939429 10.715965 4.592725 42 H 7.110801 6.237348 8.277522 14.915190 7.119317 43 H 6.700335 6.081490 7.437698 14.683031 6.966205 44 H 3.266164 3.955064 4.073618 10.944337 4.121105 45 H 2.527582 4.182785 2.756340 9.188880 3.751500 46 H 5.641512 6.970081 3.005496 9.657279 6.672238 47 H 6.642027 7.926301 3.474362 10.554360 7.748526 48 H 6.090409 6.952466 4.187063 11.338835 6.994754 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563219 0.000000 15 C 5.897951 3.918816 2.562575 1.535152 0.000000 16 C 5.462748 2.976864 2.526379 1.506942 2.481672 17 C 7.239295 4.809205 4.825218 3.916772 4.664993 18 C 6.686711 4.391031 4.274905 3.672835 4.350953 19 C 10.358925 8.947589 8.922167 8.919687 9.277942 20 C 7.392112 5.362229 5.284753 4.937129 5.489367 21 C 8.368765 6.395381 6.521775 6.142923 6.775340 22 C 9.241254 7.469245 7.585884 7.340142 7.892915 23 C 9.242806 7.657953 7.619938 7.538548 7.942922 24 C 8.368370 6.821696 6.596050 6.599899 6.886193 25 C 7.400664 5.630784 5.344987 5.240326 5.575321 26 C 3.313264 2.515617 1.525463 2.537335 2.997963 27 C 3.739369 3.584010 2.536381 3.621036 3.662628 28 C 4.396822 4.719113 3.806072 4.763640 4.651826 29 C 4.696342 5.076618 4.348426 5.118541 5.091749 30 C 4.358716 4.386319 3.844262 4.417079 4.634072 31 C 3.668601 3.103782 2.557277 3.122684 3.614830 32 H 3.131499 4.464128 5.221928 6.638114 7.639219 33 H 1.080373 2.860539 3.598405 4.874904 5.922674 34 H 4.402957 2.664284 1.930554 2.481553 3.076698 35 H 4.909632 2.738041 2.163825 1.091717 2.153292 36 H 8.162157 5.770342 5.884754 4.952558 5.661509 37 H 8.609128 6.547580 6.810445 6.305230 7.047588 38 H 10.072986 8.327152 8.544865 8.268942 8.869983 39 H 8.618521 7.278261 6.938020 7.076284 7.229279 40 H 6.860704 5.149870 4.633935 4.619331 4.804870 41 H 4.035620 3.830582 2.733478 3.865120 3.816594 42 H 5.526366 6.123575 5.431235 6.168406 6.054540 43 H 4.998986 5.062659 4.689747 5.088637 5.344822 44 H 2.720014 1.089653 2.184922 2.812924 4.225006 45 H 3.297558 1.089277 2.176729 2.737804 4.183526 46 H 6.080229 4.222730 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717549 3.027127 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933602 3.763200 2.452099 2.418956 25 C 4.161079 3.753892 2.487164 3.717337 1.398343 26 C 3.869689 6.254432 5.761811 10.288136 6.767201 27 C 4.877260 7.243167 6.561534 10.529912 7.377561 28 C 6.126795 8.530544 7.910201 11.865505 8.754873 29 C 6.576017 8.989348 8.553838 12.909683 9.549052 30 C 5.870177 8.219172 7.962876 12.722582 9.092996 31 C 4.531498 6.861735 6.611892 11.479019 7.764491 32 H 6.786226 7.985452 7.083654 8.881515 7.164871 33 H 5.739791 7.647108 7.230562 11.274442 8.085680 34 H 2.440163 4.189435 3.174838 7.094357 3.780335 35 H 2.120359 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820193 2.742033 2.723897 4.581600 2.158321 38 H 6.858757 5.066118 4.644115 2.673000 3.401445 39 H 6.184532 5.870662 4.631903 2.673274 3.401507 40 H 3.784653 4.022164 2.686874 4.590109 2.148096 41 H 4.899689 7.145386 6.290313 9.774548 6.919993 42 H 7.639167 10.054614 9.629358 13.927623 10.618841 43 H 6.510981 8.775592 8.659550 13.611223 9.864638 44 H 3.387404 5.160509 5.010290 9.858627 6.122785 45 H 2.569718 3.956252 3.547284 8.105692 4.479186 46 H 2.769324 4.791374 4.198128 8.597372 5.102138 47 H 2.685118 4.464739 4.392228 9.448105 5.588217 48 H 3.436939 5.698745 5.407186 10.257746 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422006 1.397439 0.000000 25 C 2.410234 2.784540 2.405859 1.384465 0.000000 26 C 8.031661 9.070627 9.025598 7.925017 6.718417 27 C 8.702089 9.608959 9.365619 8.151589 7.069305 28 C 10.082191 10.990362 10.724503 9.489511 8.430295 29 C 10.838891 11.846016 11.706387 10.526768 9.387019 30 C 10.316515 11.422555 11.444982 10.360305 9.132862 31 C 8.963020 10.091843 10.173767 9.140358 7.882264 32 H 7.933085 8.371670 8.094795 7.336831 6.841041 33 H 9.088233 10.046466 10.107288 9.217252 8.168718 34 H 5.104744 5.995494 5.839043 4.726604 3.538858 35 H 6.797027 8.065429 8.393814 7.543034 6.170844 36 H 2.929259 4.246317 5.260326 5.271291 4.275232 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263432 9.056055 8.681106 7.414166 6.432783 42 H 11.915599 12.911982 12.743962 11.543910 10.425619 43 H 11.040865 12.198987 12.304978 11.266969 10.007034 44 H 7.076611 8.228820 8.539803 7.771895 6.543429 45 H 5.409846 6.502985 6.797855 6.086230 4.904970 46 H 6.455262 7.444989 7.325319 6.172298 4.940619 47 H 6.782676 7.941593 8.097388 7.135820 5.821739 48 H 7.837333 8.942421 8.944934 7.838013 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625837 5.612872 6.429533 7.189295 7.200371 33 H 3.166043 3.689808 4.094468 4.083583 3.606104 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989201 5.046323 4.094281 36 H 7.308987 8.318828 9.600982 10.029782 9.215791 37 H 8.331396 9.142311 10.508190 11.150980 10.504443 38 H 10.045902 10.629988 12.013144 12.838769 12.368823 39 H 8.148967 8.191576 9.476949 10.606768 10.581691 40 H 5.904872 6.139113 7.478034 8.484437 8.322718 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920621 4.975767 4.040424 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319638 3.649050 4.727769 5.433472 5.217277 47 H 4.007838 4.724259 5.633817 5.956967 5.404930 48 H 2.671948 3.194773 3.927329 4.236448 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466193 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434559 5.024662 4.982092 0.000000 35 H 2.827979 7.126649 4.779805 3.483581 0.000000 36 H 7.861018 8.796437 8.574194 5.230099 5.211526 37 H 9.129027 8.394147 9.261485 5.632503 6.806428 38 H 11.022681 9.124343 10.880882 7.017685 8.931497 39 H 9.437566 7.383381 9.494106 5.012727 8.081812 40 H 7.130700 6.480466 7.591336 2.756659 5.632995 41 H 3.363420 5.278916 4.253236 3.182828 4.521331 42 H 3.383811 7.967564 4.847927 6.933365 6.052489 43 H 2.132504 7.986114 4.103013 6.554082 4.562786 44 H 2.800206 5.158834 2.677566 3.644843 2.561072 45 H 4.099030 4.602614 3.783850 2.559411 3.028847 46 H 4.242165 7.415416 6.259515 2.653503 3.060122 47 H 4.428739 8.596353 6.840295 3.881570 2.514094 48 H 3.069377 7.887901 5.750516 3.754524 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317048 0.000000 38 H 4.708598 2.455946 0.000000 39 H 6.282691 4.951730 4.298252 0.000000 40 H 4.744370 4.292328 4.950966 2.470189 0.000000 41 H 8.221334 8.814924 10.099446 7.351529 5.456631 42 H 11.091049 12.233234 13.909925 11.582896 9.502775 43 H 9.723359 11.144985 13.113388 11.541179 9.239259 44 H 6.056160 7.087140 9.032610 8.286814 6.107870 45 H 4.864710 5.513066 7.318774 6.656119 4.598893 46 H 5.798922 6.885437 8.468949 6.399568 4.061861 47 H 5.351701 6.963072 8.869700 7.555506 5.164491 48 H 6.691909 8.110856 9.929635 8.105655 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974881 4.514108 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490859 6.387172 6.050626 4.763285 4.411683 47 H 4.893550 6.870057 5.983104 4.908917 4.829179 48 H 3.557998 5.131494 4.544770 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494469533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000005 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2818 2731. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000255 0.000000734 0.000000287 2 9 0.000000334 0.000001145 0.000000672 3 9 -0.000000391 0.000000381 -0.000000084 4 8 -0.000000132 -0.000000044 -0.000000168 5 7 0.000000701 -0.000000138 0.000000421 6 7 0.000000767 -0.000000700 0.000000151 7 7 0.000001105 -0.000000536 0.000000455 8 7 -0.000000281 0.000000137 0.000000010 9 7 -0.000000415 -0.000002157 -0.000001072 10 6 0.000000916 -0.000000757 0.000000219 11 6 0.000000857 -0.000000093 0.000000596 12 6 0.000000551 0.000000201 0.000000384 13 6 0.000000009 0.000000339 0.000000182 14 6 -0.000000131 0.000000717 0.000000090 15 6 -0.000000632 0.000000829 -0.000000060 16 6 0.000000162 0.000000302 0.000000307 17 6 -0.000000033 0.000000209 0.000000064 18 6 -0.000000067 -0.000000017 -0.000000386 19 6 -0.000000632 -0.000001647 -0.000001185 20 6 -0.000000258 -0.000000503 -0.000000389 21 6 -0.000000084 -0.000000747 -0.000000336 22 6 -0.000000084 -0.000001219 -0.000000585 23 6 -0.000000275 -0.000001389 -0.000000701 24 6 -0.000000488 -0.000001093 -0.000000638 25 6 -0.000000439 -0.000000702 -0.000000542 26 6 0.000000051 0.000000550 0.000000252 27 6 -0.000000152 0.000000349 0.000000008 28 6 -0.000000265 0.000000598 0.000000108 29 6 -0.000000013 0.000000942 0.000000372 30 6 0.000000172 0.000001139 0.000000520 31 6 0.000000148 0.000000968 0.000000447 32 1 0.000001018 -0.000001182 0.000000146 33 1 0.000000932 0.000000237 0.000000687 34 1 -0.000000198 -0.000000153 -0.000000111 35 1 -0.000000044 0.000000978 0.000000358 36 1 -0.000000078 0.000000242 0.000000096 37 1 0.000000013 -0.000000564 -0.000000151 38 1 -0.000000088 -0.000001303 -0.000000542 39 1 -0.000000632 -0.000001280 -0.000000941 40 1 -0.000000505 -0.000000553 -0.000000568 41 1 -0.000000309 0.000000066 -0.000000156 42 1 -0.000000072 0.000001097 0.000000408 43 1 0.000000276 0.000001445 0.000000748 44 1 0.000000658 0.000000473 0.000000586 45 1 0.000000524 0.000000037 0.000000353 46 1 -0.000000785 0.000000572 -0.000000253 47 1 -0.000000792 0.000001057 -0.000000052 48 1 -0.000000660 0.000001033 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000134 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= 5.55D-11 DEPred=-1.18D-11 R=-4.72D+00 Trust test=-4.72D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.14260408D-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= 2.75892782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27171 0.00000 0.00000 -0.00001 -0.00001 1.27169 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.681464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926438 6.673797 2 9 0 -1.988850 10.819396 2.821667 3 9 0 2.368156 9.375479 -0.054387 4 8 0 1.084419 8.418274 4.470438 5 7 0 1.125779 11.197762 5.089103 6 7 0 2.143747 10.918694 5.934758 7 7 0 2.701424 12.623958 4.566403 8 7 0 -0.492433 7.381502 6.490010 9 7 0 3.769461 4.254648 11.989873 10 6 0 3.060361 11.797196 5.582683 11 6 0 1.479437 12.213731 4.284222 12 6 0 -0.101776 10.427966 5.116086 13 6 0 -0.055048 9.191347 4.179926 14 6 0 -1.351268 8.339414 4.374023 15 6 0 -1.369232 7.118139 3.444044 16 6 0 -1.478479 7.879644 5.803465 17 6 0 -2.193902 7.228572 8.034227 18 6 0 -0.874597 7.012630 7.765505 19 6 0 2.985449 4.722403 11.278442 20 6 0 0.120965 6.429657 8.682227 21 6 0 -0.114479 6.371214 10.060158 22 6 0 0.818234 5.809903 10.914100 23 6 0 2.013887 5.301701 10.397128 24 6 0 2.264373 5.361670 9.023630 25 6 0 1.322401 5.922158 8.177885 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179243 9.294622 1.966537 28 6 0 1.283836 9.733945 0.658682 29 6 0 0.321197 10.524499 0.058038 30 6 0 -0.790603 10.885536 0.808423 31 6 0 -0.892528 10.445717 2.114775 32 1 0 4.019158 11.848632 6.079438 33 1 0 0.823848 12.619197 3.527250 34 1 0 0.912128 7.972868 5.323131 35 1 0 -2.207680 8.975052 4.140855 36 1 0 -2.744174 7.002754 8.934831 37 1 0 -1.027553 6.781974 10.475306 38 1 0 0.628905 5.770710 11.980350 39 1 0 3.191606 4.967441 8.624417 40 1 0 1.511116 5.963265 7.112426 41 1 0 1.954126 8.677046 2.399303 42 1 0 0.441636 10.846926 -0.968926 43 1 0 -1.578957 11.502560 0.394464 44 1 0 -0.929815 11.080974 4.841721 45 1 0 -0.239750 10.104717 6.147103 46 1 0 -0.487250 6.499175 3.616933 47 1 0 -2.260344 6.514494 3.627482 48 1 0 -1.377479 7.428141 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918006 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647685 4.234244 4.799819 0.000000 5 N 5.482232 3.871090 5.596401 2.847809 0.000000 6 N 5.977740 5.174897 6.188839 3.085208 1.352505 7 N 7.665841 5.319702 5.658214 4.506850 2.188586 8 N 2.551354 5.245486 7.415393 2.764061 4.375499 9 N 9.341983 12.661361 13.162475 9.004839 10.139848 10 C 7.255112 5.837280 6.174173 4.069220 2.084599 11 C 6.630297 4.014007 5.260135 3.820499 1.343540 12 C 4.117949 2.996435 5.825984 2.421318 1.449209 13 C 4.045217 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697728 3.804022 5.594879 2.960445 5.057136 16 C 1.734535 4.218262 7.165791 2.938627 4.278128 17 C 1.718370 6.332997 9.531383 4.986319 5.953865 18 C 2.540022 6.338341 8.789154 4.083019 5.355368 19 C 8.187359 11.551365 12.266425 7.976359 9.148583 20 C 3.984786 7.620190 9.489793 4.756260 6.054339 21 C 4.699643 8.700307 10.839423 6.072296 7.038835 22 C 6.072252 9.922813 11.637152 6.956668 7.940668 23 C 6.758154 10.190901 11.222982 6.760369 7.982944 24 C 6.291547 9.291988 9.926320 5.609517 7.129998 25 C 4.977345 7.977243 8.988289 4.475756 6.116473 26 C 5.273670 2.369966 3.620786 2.360646 3.012764 27 C 6.427593 3.618425 2.346101 2.654524 3.657215 28 C 7.590325 4.070281 1.346371 4.037356 4.668659 29 C 7.836053 3.613990 2.350091 4.948531 5.139285 30 C 6.924170 2.343783 3.605895 4.797233 4.700449 31 C 5.610808 1.356928 4.059894 3.683476 3.672296 32 H 8.043561 6.911481 6.816605 4.792591 3.126666 33 H 6.810122 3.412975 5.072940 4.313382 2.133313 34 H 4.118317 4.772391 5.745001 0.977321 3.240426 35 H 2.847627 2.278102 6.220826 3.355077 4.117227 36 H 2.453610 7.246243 10.609985 6.049184 6.882169 37 H 4.423348 8.706495 11.363606 6.572392 7.290213 38 H 6.768851 10.780693 12.682833 7.975955 8.785731 39 H 7.115208 9.734188 9.768854 5.796898 7.455400 40 H 4.919324 7.364943 7.983791 3.631699 5.625147 41 H 6.569767 4.507230 2.584536 2.261184 3.778252 42 H 8.867652 4.502956 2.590950 5.991511 6.106624 43 H 7.360459 2.554612 4.506179 5.763676 5.426614 44 H 4.183680 2.295778 6.144689 3.359310 2.073717 45 H 3.538505 3.824741 6.766938 2.721897 2.044207 46 H 4.193563 4.642366 5.468552 2.623272 5.181300 47 H 3.433486 4.388078 6.569963 3.939847 5.961138 48 H 4.592869 3.471893 4.882128 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446288 6.433065 0.000000 9 N 9.149693 11.238058 7.628201 0.000000 10 C 1.317537 1.358380 5.739681 9.921942 0.000000 11 C 2.200613 1.319532 5.666058 11.312306 2.087780 12 C 2.439962 3.603119 3.364702 10.017249 3.477301 13 C 3.301191 4.419312 2.967041 9.999657 4.296970 14 C 4.615594 5.900733 2.476407 10.045315 5.734073 15 C 5.743596 6.938586 3.180573 10.374822 6.788862 16 C 4.730072 6.442859 1.300683 8.885557 5.999752 17 C 6.069594 8.068471 2.302822 7.749391 7.381713 18 C 5.264919 7.383034 1.381667 6.857042 6.568157 19 C 8.225415 10.371437 6.488109 1.157412 9.082950 20 C 5.638412 7.871984 2.467404 5.383559 6.859861 21 C 6.542025 8.786778 3.729542 4.825830 7.718074 22 C 7.256072 9.501105 4.874458 3.505117 8.324591 23 C 7.174971 9.385387 5.086529 2.591370 8.152634 24 C 6.358946 8.532216 4.254284 3.505622 7.340961 25 C 5.538195 7.736836 2.876149 4.827002 6.653695 26 C 4.022526 4.375433 4.426658 11.337055 4.657471 27 C 4.394844 4.490080 5.188095 11.514245 4.783095 28 C 5.475405 5.062807 6.534027 12.829533 5.626618 29 C 6.165461 5.513489 7.204907 13.912952 6.296386 30 C 5.906845 5.416528 6.681885 13.776345 6.201178 31 C 4.902544 4.865358 5.356507 12.553128 5.429384 32 H 2.098305 2.151006 6.362254 9.626224 1.081065 33 H 3.229542 2.145963 6.159870 12.257990 3.146821 34 H 3.250979 5.040521 1.919404 8.150764 4.394059 35 H 5.092224 6.131469 3.316625 10.936888 6.147814 36 H 6.944551 8.963015 3.345285 7.701481 8.241128 37 H 6.912754 9.107644 4.065509 5.629621 8.111797 38 H 8.083667 10.306743 5.830599 3.487353 9.119246 39 H 6.614355 8.679286 4.894438 3.488307 7.477628 40 H 5.132582 7.229377 2.532391 5.639946 6.226959 41 H 4.190510 4.564306 4.939430 10.715973 4.592711 42 H 7.110779 6.237336 8.277522 14.915194 7.119292 43 H 6.700320 6.081470 7.437697 14.683028 6.966183 44 H 3.266167 3.955060 4.073604 10.944313 4.121105 45 H 2.527589 4.182786 2.756326 9.188854 3.751505 46 H 5.641508 6.970087 3.005512 9.657309 6.672237 47 H 6.642026 7.926302 3.474374 10.554384 7.748526 48 H 6.090402 6.952465 4.187074 11.338859 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897955 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976868 2.526381 1.506942 2.481671 17 C 7.239321 4.809227 4.825228 3.916771 4.664982 18 C 6.686723 4.391036 4.274909 3.672836 4.350956 19 C 10.358918 8.947572 8.922164 8.919691 9.277962 20 C 7.392118 5.362224 5.284754 4.937131 5.489377 21 C 8.368812 6.395408 6.521795 6.142930 6.775342 22 C 9.241292 7.469263 7.585900 7.340148 7.892922 23 C 9.242803 7.657939 7.619936 7.538551 7.942941 24 C 8.368324 6.821651 6.596029 6.599899 6.886222 25 C 7.400619 5.630737 5.344964 5.240324 5.575348 26 C 3.313268 2.515617 1.525463 2.537334 2.997962 27 C 3.739382 3.584011 2.536381 3.621035 3.662626 28 C 4.396833 4.719114 3.806072 4.763638 4.651823 29 C 4.696345 5.076620 4.348426 5.118540 5.091745 30 C 4.358711 4.386321 3.844262 4.417079 4.634068 31 C 3.668595 3.103783 2.557277 3.122684 3.614827 32 H 3.131498 4.464128 5.221922 6.638112 7.639215 33 H 1.080374 2.860538 3.598417 4.874905 5.922682 34 H 4.402964 2.664277 1.930553 2.481556 3.076708 35 H 4.909626 2.738040 2.163824 1.091717 2.153292 36 H 8.162189 5.770368 5.884765 4.952556 5.661494 37 H 8.609210 6.547637 6.810481 6.305241 7.047580 38 H 10.073049 8.327187 8.544891 8.268950 8.869985 39 H 8.618441 7.278192 6.937985 7.076281 7.229315 40 H 6.860617 5.149791 4.633889 4.619326 4.804910 41 H 4.035639 3.830582 2.733478 3.865119 3.816593 42 H 5.526369 6.123577 5.431235 6.168405 6.054536 43 H 4.998976 5.062661 4.689748 5.088637 5.344817 44 H 2.720008 1.089653 2.184922 2.812920 4.225003 45 H 3.297556 1.089277 2.176728 2.737806 4.183528 46 H 6.080237 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716496 1.399122 22 C 5.973049 4.402187 3.771720 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792190 24 C 5.542437 4.933605 3.763201 2.452099 2.418956 25 C 4.161076 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254439 5.761814 10.288136 6.767203 27 C 4.877259 7.243171 6.561538 10.529917 7.377565 28 C 6.126794 8.530547 7.910204 11.865511 8.754877 29 C 6.576018 8.989352 8.553841 12.909687 9.549055 30 C 5.870179 8.219177 7.962879 12.722581 9.092997 31 C 4.531501 6.861742 6.611895 11.479017 7.764492 32 H 6.786239 7.985504 7.083684 8.881517 7.164894 33 H 5.739793 7.647124 7.230569 11.274434 8.085681 34 H 2.440166 4.189444 3.174844 7.094358 3.780339 35 H 2.120359 4.267169 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742022 2.723897 4.581598 2.158321 38 H 6.858760 5.066111 4.644114 2.672999 3.401445 39 H 6.184529 5.870667 4.631903 2.673274 3.401507 40 H 3.784649 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774556 6.919998 42 H 7.639167 10.054617 9.629361 13.927627 10.618844 43 H 6.510983 8.775598 8.659553 13.611221 9.864639 44 H 3.387402 5.160524 5.010288 9.858605 6.122775 45 H 2.569725 3.956281 3.547289 8.105668 4.479178 46 H 2.769324 4.791364 4.198134 8.597400 5.102153 47 H 2.685116 4.464719 4.392228 9.448128 5.588227 48 H 3.436938 5.698735 5.407189 10.257767 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070644 9.025598 7.925000 6.718398 27 C 8.702110 9.608979 9.365623 8.151575 7.069289 28 C 10.082212 10.990382 10.724509 9.489500 8.430280 29 C 10.838910 11.846034 11.706390 10.526755 9.387005 30 C 10.316532 11.422570 11.444983 10.360290 9.132846 31 C 8.963038 10.091858 10.173766 9.140341 7.882246 32 H 7.933170 8.371745 8.094804 7.336771 6.840985 33 H 9.088269 10.046496 10.107283 9.217213 8.168678 34 H 5.104766 5.995512 5.839045 4.726586 3.538835 35 H 6.797030 8.065431 8.393813 7.543029 6.170839 36 H 2.929249 4.246309 5.260327 5.271298 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263454 9.056077 8.681113 7.414154 6.432767 42 H 11.915618 12.912000 12.743966 11.543898 10.425605 43 H 11.040881 12.199001 12.304977 11.266953 10.007018 44 H 7.076630 8.228830 8.539784 7.771849 6.543382 45 H 5.409874 6.503000 6.797834 6.086175 4.904915 46 H 6.455268 7.445000 7.325345 6.172335 4.940655 47 H 6.782667 7.941592 8.097408 7.135859 5.821777 48 H 7.837336 8.942430 8.944954 7.838041 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382903 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625818 5.612846 6.429501 7.189263 7.200344 33 H 3.166061 3.689842 4.094503 4.083607 3.606113 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094283 36 H 7.308994 8.318832 9.600985 10.029787 9.215798 37 H 8.331430 9.142346 10.508223 11.151012 10.504474 38 H 10.045928 10.630018 12.013173 12.838797 12.368848 39 H 8.148937 8.191548 9.476923 10.606742 10.581663 40 H 5.904834 6.139075 7.478001 8.484405 8.322686 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975773 4.040430 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319635 3.649045 4.727762 5.433465 5.217271 47 H 4.007837 4.724257 5.633814 5.956964 5.404927 48 H 2.671947 3.194773 3.927327 4.236444 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466172 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434559 5.024658 4.982104 0.000000 35 H 2.827981 7.126646 4.779797 3.483583 0.000000 36 H 7.861027 8.796502 8.574214 5.230108 5.211525 37 H 9.129059 8.394281 9.261552 5.632538 6.806435 38 H 11.022704 9.124457 10.880932 7.017711 8.931501 39 H 9.437536 7.383262 9.494038 5.012694 8.081804 40 H 7.130665 6.480346 7.591262 2.756604 5.632986 41 H 3.363420 5.278892 4.253275 3.182829 4.521331 42 H 3.383811 7.967529 4.847951 6.933366 6.052491 43 H 2.132504 7.986088 4.103011 6.554082 4.562788 44 H 2.800210 5.158835 2.677555 3.644836 2.561066 45 H 4.099033 4.602621 3.783845 2.559400 3.028849 46 H 4.242160 7.415412 6.259528 2.653515 3.060121 47 H 4.428738 8.596352 6.840299 3.881579 2.514094 48 H 3.069373 7.887891 5.750525 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708585 2.455944 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814960 10.099478 7.351501 5.456591 42 H 11.091052 12.233266 13.909953 11.582871 9.502746 43 H 9.723366 11.145015 13.113410 11.541152 9.239229 44 H 6.056180 7.087187 9.032637 8.286747 6.107797 45 H 4.864744 5.513129 7.318807 6.656041 4.598804 46 H 5.798908 6.885432 8.468956 6.399616 4.061913 47 H 5.351676 6.963046 8.869688 7.555560 5.164552 48 H 6.691895 8.110852 9.929639 8.105690 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974888 4.514114 0.000000 45 H 4.571361 7.187005 6.069622 1.770110 0.000000 46 H 3.490854 6.387165 6.050620 4.763282 4.411684 47 H 4.893549 6.870053 5.983101 4.908912 4.829181 48 H 3.557999 5.131489 4.544764 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491891914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000011 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2856 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2931 903. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000083 0.000000698 0.000000203 2 9 0.000000410 0.000001092 0.000000686 3 9 -0.000000413 0.000000399 -0.000000060 4 8 -0.000000152 -0.000000065 0.000000001 5 7 0.000000799 -0.000000045 0.000000236 6 7 0.000000710 -0.000000525 0.000000253 7 7 0.000000876 -0.000000454 0.000000456 8 7 -0.000000099 -0.000000049 0.000000046 9 7 -0.000000462 -0.000002118 -0.000001149 10 6 0.000001077 -0.000000950 0.000000345 11 6 0.000001024 -0.000000076 0.000000470 12 6 0.000000316 0.000000097 0.000000437 13 6 0.000000213 0.000000429 0.000000202 14 6 -0.000000276 0.000000566 0.000000205 15 6 -0.000000577 0.000000876 -0.000000047 16 6 -0.000000492 0.000000628 -0.000000017 17 6 -0.000000129 0.000000296 0.000000064 18 6 -0.000000131 -0.000000058 -0.000000258 19 6 -0.000000366 -0.000001837 -0.000000886 20 6 -0.000000227 -0.000000503 -0.000000263 21 6 -0.000000160 -0.000000691 -0.000000318 22 6 -0.000000188 -0.000001068 -0.000000456 23 6 -0.000000375 -0.000001328 -0.000000770 24 6 -0.000000459 -0.000001199 -0.000000873 25 6 -0.000000342 -0.000000774 -0.000000629 26 6 -0.000000122 0.000000541 0.000000230 27 6 -0.000000155 0.000000390 -0.000000009 28 6 -0.000000078 0.000000551 0.000000083 29 6 -0.000000125 0.000000959 0.000000355 30 6 0.000000175 0.000001150 0.000000554 31 6 0.000000127 0.000000946 0.000000513 32 1 0.000001042 -0.000001131 0.000000178 33 1 0.000000958 0.000000148 0.000000687 34 1 -0.000000186 -0.000000101 -0.000000265 35 1 -0.000000031 0.000000958 0.000000349 36 1 -0.000000008 0.000000271 0.000000065 37 1 0.000000113 -0.000000498 -0.000000170 38 1 -0.000000034 -0.000001221 -0.000000502 39 1 -0.000000645 -0.000001387 -0.000000952 40 1 -0.000000572 -0.000000641 -0.000000549 41 1 -0.000000297 0.000000079 -0.000000160 42 1 -0.000000068 0.000001107 0.000000398 43 1 0.000000283 0.000001430 0.000000749 44 1 0.000000665 0.000000457 0.000000608 45 1 0.000000533 0.000000039 0.000000318 46 1 -0.000000796 0.000000528 -0.000000286 47 1 -0.000000778 0.000001059 -0.000000069 48 1 -0.000000661 0.000001027 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000042 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= -3.09D-11 DEPred=-7.68D-11 R= 4.03D-01 Trust test= 4.03D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.65689055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75892776D-03 Quartic linear search produced a step of -0.41460. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.432610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926448 6.673798 2 9 0 -1.988856 10.819393 2.821664 3 9 0 2.368154 9.375486 -0.054389 4 8 0 1.084422 8.418284 4.470439 5 7 0 1.125772 11.197765 5.089108 6 7 0 2.143729 10.918703 5.934780 7 7 0 2.701427 12.623952 4.566415 8 7 0 -0.492432 7.381499 6.490007 9 7 0 3.769460 4.254640 11.989868 10 6 0 3.060350 11.797199 5.582708 11 6 0 1.479444 12.213724 4.284221 12 6 0 -0.101784 10.427970 5.116083 13 6 0 -0.055049 9.191350 4.179924 14 6 0 -1.351265 8.339410 4.374019 15 6 0 -1.369217 7.118132 3.444045 16 6 0 -1.478478 7.879645 5.803462 17 6 0 -2.193898 7.228580 8.034228 18 6 0 -0.874594 7.012632 7.765504 19 6 0 2.985448 4.722396 11.278438 20 6 0 0.120967 6.429657 8.682225 21 6 0 -0.114465 6.371237 10.060158 22 6 0 0.818246 5.809924 10.914100 23 6 0 2.013887 5.301697 10.397124 24 6 0 2.264362 5.361642 9.023623 25 6 0 1.322390 5.922132 8.177879 26 6 0 0.070072 9.649270 2.730203 27 6 0 1.179241 9.294627 1.966535 28 6 0 1.283834 9.733950 0.658680 29 6 0 0.321192 10.524500 0.058036 30 6 0 -0.790609 10.885535 0.808421 31 6 0 -0.892533 10.445717 2.114773 32 1 0 4.019140 11.848639 6.079476 33 1 0 0.823865 12.619183 3.527236 34 1 0 0.912128 7.972872 5.323129 35 1 0 -2.207680 8.975042 4.140846 36 1 0 -2.744168 7.002767 8.934833 37 1 0 -1.027529 6.782019 10.475308 38 1 0 0.628926 5.770750 11.980353 39 1 0 3.191584 4.967393 8.624407 40 1 0 1.511096 5.963222 7.112417 41 1 0 1.954126 8.677054 2.399302 42 1 0 0.441630 10.846928 -0.968929 43 1 0 -1.578965 11.502557 0.394461 44 1 0 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6.332993 9.531382 4.986318 5.953853 18 C 2.540022 6.338340 8.789153 4.083020 5.355361 19 C 8.187359 11.551368 12.266428 7.976361 9.148584 20 C 3.984786 7.620191 9.489794 4.756261 6.054335 21 C 4.699644 8.700300 10.839418 6.072289 7.038813 22 C 6.072253 9.922808 11.637147 6.956663 7.940650 23 C 6.758154 10.190904 11.222985 6.760371 7.982944 24 C 6.291546 9.291997 9.926330 5.609528 7.130015 25 C 4.977344 7.977252 8.988298 4.475770 6.116491 26 C 5.273665 2.369966 3.620786 2.360646 3.012768 27 C 6.427590 3.618425 2.346101 2.654525 3.657219 28 C 7.590322 4.070281 1.346371 4.037357 4.668665 29 C 7.836049 3.613990 2.350091 4.948532 5.139292 30 C 6.924165 2.343784 3.605895 4.797233 4.700457 31 C 5.610803 1.356928 4.059894 3.683476 3.672302 32 H 8.043537 6.911490 6.816637 4.792588 3.126666 33 H 6.810120 3.412987 5.072912 4.313360 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240423 35 H 2.847627 2.278103 6.220821 3.355078 4.117232 36 H 2.453610 7.246238 10.609984 6.049182 6.882154 37 H 4.423349 8.706481 11.363594 6.572378 7.290176 38 H 6.768852 10.780684 12.682825 7.975946 8.785704 39 H 7.115207 9.734202 9.768870 5.796916 7.455431 40 H 4.919322 7.364959 7.983809 3.631725 5.625183 41 H 6.569765 4.507229 2.584536 2.261185 3.778255 42 H 8.867648 4.502956 2.590950 5.991512 6.106632 43 H 7.360454 2.554612 4.506179 5.763677 5.426621 44 H 4.183674 2.295776 6.144687 3.359310 2.073718 45 H 3.538488 3.824736 6.766941 2.721898 2.044206 46 H 4.193569 4.642374 5.468553 2.623270 5.181296 47 H 3.433501 4.388084 6.569957 3.939845 5.961136 48 H 4.592877 3.471905 4.882120 3.367054 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446283 6.433059 0.000000 9 N 9.149690 11.238048 7.628201 0.000000 10 C 1.317537 1.358380 5.739674 9.921932 0.000000 11 C 2.200613 1.319532 5.666055 11.312302 2.087780 12 C 2.439961 3.603119 3.364707 10.017257 3.477301 13 C 3.301195 4.419309 2.967043 9.999660 4.296971 14 C 4.615594 5.900731 2.476406 10.045313 5.734072 15 C 5.743595 6.938581 3.180565 10.374810 6.788859 16 C 4.730063 6.442852 1.300684 8.885557 5.999743 17 C 6.069571 8.068455 2.302822 7.749391 7.381690 18 C 5.264904 7.383021 1.381667 6.857041 6.568140 19 C 8.225411 10.371427 6.488109 1.157412 9.082939 20 C 5.638400 7.871973 2.467404 5.383559 6.859846 21 C 6.541990 8.786746 3.729540 4.825831 7.718036 22 C 7.256043 9.501076 4.874457 3.505118 8.324556 23 C 7.174966 9.385377 5.086529 2.591370 8.152621 24 C 6.358965 8.532225 4.254286 3.505622 7.340973 25 C 5.538214 7.736847 2.876151 4.827002 6.653708 26 C 4.022539 4.375436 4.426659 11.337058 4.657482 27 C 4.394863 4.490081 5.188096 11.514248 4.783110 28 C 5.475426 5.062814 6.534028 12.829537 5.626639 29 C 6.165481 5.513502 7.204907 13.912955 6.296408 30 C 5.906860 5.416543 6.681886 13.776348 6.201196 31 C 4.902556 4.865368 5.356508 12.553132 5.429398 32 H 2.098305 2.151006 6.362244 9.626209 1.081065 33 H 3.229542 2.145963 6.159868 12.257987 3.146822 34 H 3.250981 5.040511 1.919405 8.150767 4.394054 35 H 5.092227 6.131475 3.316627 10.936889 6.147819 36 H 6.944524 8.962997 3.345285 7.701480 8.241102 37 H 6.912701 9.107597 4.065506 5.629621 8.111740 38 H 8.083625 10.306702 5.830596 3.487353 9.119197 39 H 6.614393 8.679311 4.894441 3.488307 7.477661 40 H 5.132626 7.229408 2.532396 5.639946 6.226997 41 H 4.190530 4.564300 4.939430 10.715976 4.592723 42 H 7.110801 6.237350 8.277523 14.915198 7.119316 43 H 6.700334 6.081487 7.437698 14.683032 6.966202 44 H 3.266165 3.955063 4.073613 10.944324 4.121105 45 H 2.527584 4.182786 2.756331 9.188866 3.751502 46 H 5.641505 6.970077 3.005501 9.657291 6.672231 47 H 6.642025 7.926299 3.474367 10.554371 7.748523 48 H 6.090404 6.952462 4.187067 11.338845 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897950 3.918816 2.562575 1.535153 0.000000 16 C 5.462749 2.976866 2.526380 1.506942 2.481671 17 C 7.239312 4.809220 4.825225 3.916771 4.664984 18 C 6.686716 4.391035 4.274909 3.672835 4.350952 19 C 10.358914 8.947580 8.922167 8.919690 9.277951 20 C 7.392112 5.362228 5.284755 4.937130 5.489369 21 C 8.368790 6.395398 6.521788 6.142927 6.775338 22 C 9.241273 7.469257 7.585895 7.340145 7.892916 23 C 9.242799 7.657945 7.619939 7.538550 7.942930 24 C 8.368336 6.821670 6.596040 6.599899 6.886207 25 C 7.400632 5.630758 5.344976 5.240325 5.575333 26 C 3.313264 2.515618 1.525463 2.537334 2.997963 27 C 3.739373 3.584012 2.536381 3.621033 3.662622 28 C 4.396828 4.719115 3.806072 4.763637 4.651821 29 C 4.696346 5.076620 4.348426 5.118539 5.091746 30 C 4.358717 4.386320 3.844262 4.417079 4.634073 31 C 3.668600 3.103782 2.557277 3.122685 3.614832 32 H 3.131498 4.464128 5.221924 6.638111 7.639213 33 H 1.080373 2.860538 3.598406 4.874904 5.922676 34 H 4.402953 2.664280 1.930554 2.481553 3.076698 35 H 4.909633 2.738044 2.163825 1.091717 2.153292 36 H 8.162179 5.770360 5.884762 4.952557 5.661498 37 H 8.609175 6.547614 6.810467 6.305236 7.047580 38 H 10.073020 8.327174 8.544882 8.268946 8.869981 39 H 8.618466 7.278222 6.938002 7.076282 7.229297 40 H 6.860646 5.149825 4.633911 4.619329 4.804890 41 H 4.035626 3.830584 2.733478 3.865116 3.816587 42 H 5.526371 6.123577 5.431235 6.168404 6.054537 43 H 4.998986 5.062660 4.689748 5.088638 5.344824 44 H 2.720013 1.089653 2.184923 2.812926 4.225009 45 H 3.297558 1.089277 2.176728 2.737804 4.183525 46 H 6.080228 4.222729 2.784161 2.169376 1.091283 47 H 6.848250 4.710692 3.511989 2.171191 1.091842 48 H 5.884076 4.244455 2.834369 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533136 1.473560 4.226147 0.000000 21 C 4.717550 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433957 2.792189 24 C 5.542438 4.933604 3.763200 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761814 10.288139 6.767204 27 C 4.877259 7.243170 6.561537 10.529920 7.377566 28 C 6.126794 8.530545 7.910204 11.865514 8.754878 29 C 6.576017 8.989349 8.553840 12.909690 9.549056 30 C 5.870178 8.219175 7.962879 12.722585 9.092998 31 C 4.531500 6.861739 6.611895 11.479020 7.764493 32 H 6.786228 7.985477 7.083663 8.881501 7.164874 33 H 5.739792 7.647122 7.230566 11.274432 8.085679 34 H 2.440166 4.189443 3.174844 7.094361 3.780341 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742027 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644114 2.673000 3.401445 39 H 6.184531 5.870665 4.631903 2.673274 3.401507 40 H 3.784651 4.022170 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290316 9.774559 6.919999 42 H 7.639166 10.054614 9.629360 13.927630 10.618845 43 H 6.510982 8.775595 8.659552 13.611224 9.864640 44 H 3.387406 5.160523 5.010292 9.858616 6.122782 45 H 2.569720 3.956270 3.547288 8.105679 4.479182 46 H 2.769322 4.791364 4.198126 8.597382 5.102141 47 H 2.685117 4.464725 4.392225 9.448116 5.588220 48 H 3.436938 5.698737 5.407185 10.257754 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031674 9.070639 9.025601 7.925010 6.718409 27 C 8.702104 9.608974 9.365626 8.151586 7.069300 28 C 10.082206 10.990377 10.724511 9.489510 8.430290 29 C 10.838904 11.846030 11.706393 10.526764 9.387014 30 C 10.316526 11.422565 11.444985 10.360299 9.132856 31 C 8.963031 10.091853 10.173768 9.140351 7.882256 32 H 7.933124 8.371702 8.094787 7.336783 6.840997 33 H 9.088254 10.046482 10.107280 9.217223 8.168690 34 H 5.104760 5.995508 5.839048 4.726597 3.538848 35 H 6.797029 8.065431 8.393814 7.543032 6.170842 36 H 2.929253 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263448 9.056072 8.681115 7.414164 6.432778 42 H 11.915612 12.911995 12.743968 11.543908 10.425614 43 H 11.040875 12.198996 12.304980 11.266963 10.007028 44 H 7.076625 8.228828 8.539794 7.771870 6.543404 45 H 5.409863 6.502995 6.797844 6.086199 4.904940 46 H 6.455259 7.444990 7.325328 6.172314 4.940634 47 H 6.782668 7.941590 8.097397 7.135840 5.821758 48 H 7.837332 8.942422 8.944942 7.838025 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625832 5.612867 6.429529 7.189291 7.200366 33 H 3.166046 3.689816 4.094479 4.083592 3.606108 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762725 4.037449 4.989197 5.046321 4.094281 36 H 7.308992 8.318831 9.600983 10.029784 9.215795 37 H 8.331417 9.142333 10.508211 11.150999 10.504461 38 H 10.045919 10.630009 12.013165 12.838788 12.368839 39 H 8.148954 8.191565 9.476940 10.606758 10.581678 40 H 5.904853 6.139095 7.478019 8.484422 8.322703 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488535 5.708028 6.129241 5.423523 46 H 3.319639 3.649046 4.727765 5.433472 5.217279 47 H 4.007836 4.724253 5.633810 5.956963 5.404930 48 H 2.671946 3.194765 3.927322 4.236444 3.850221 31 32 33 34 35 31 C 0.000000 32 H 6.466188 0.000000 33 H 3.108863 4.161424 0.000000 34 H 4.434559 5.024654 4.982090 0.000000 35 H 2.827980 7.126650 4.779806 3.483582 0.000000 36 H 7.861023 8.796470 8.574212 5.230107 5.211526 37 H 9.129045 8.394215 9.261526 5.632527 6.806433 38 H 11.022696 9.124397 10.880911 7.017704 8.931500 39 H 9.437552 7.383297 9.494058 5.012710 8.081809 40 H 7.130683 6.480385 7.591286 2.756630 5.632991 41 H 3.363420 5.278912 4.253246 3.182828 4.521328 42 H 3.383811 7.967560 4.847936 6.933365 6.052487 43 H 2.132504 7.986110 4.103014 6.554082 4.562786 44 H 2.800207 5.158834 2.677563 3.644840 2.561076 45 H 4.099031 4.602617 3.783850 2.559406 3.028849 46 H 4.242168 7.415407 6.259516 2.653503 3.060121 47 H 4.428740 8.596348 6.840296 3.881571 2.514093 48 H 3.069380 7.887892 5.750518 3.754524 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317034 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814948 10.099470 7.351518 5.456612 42 H 11.091050 12.233253 13.909944 11.582887 9.502762 43 H 9.723362 11.145001 13.113401 11.541167 9.239245 44 H 6.056177 7.087170 9.032628 8.286777 6.107831 45 H 4.864732 5.513103 7.318794 6.656075 4.598843 46 H 5.798909 6.885428 8.468947 6.399591 4.061885 47 H 5.351684 6.963054 8.869690 7.555535 5.164524 48 H 6.691899 8.110851 9.929634 8.105671 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514110 0.000000 45 H 4.571365 7.187005 6.069619 1.770110 0.000000 46 H 3.490852 6.387171 6.050629 4.763286 4.411680 47 H 4.893542 6.870052 5.983105 4.908919 4.829179 48 H 3.557987 5.131490 4.544773 4.417732 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492778150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000002 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2042 60. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000155 0.000000630 0.000000220 2 9 0.000000388 0.000001095 0.000000674 3 9 -0.000000395 0.000000401 -0.000000070 4 8 -0.000000154 -0.000000173 -0.000000027 5 7 0.000000760 0.000000058 0.000000264 6 7 0.000000803 -0.000000705 0.000000131 7 7 0.000000931 -0.000000509 0.000000386 8 7 -0.000000270 0.000000082 0.000000049 9 7 -0.000000583 -0.000002052 -0.000001248 10 6 0.000000951 -0.000000869 0.000000355 11 6 0.000000980 -0.000000040 0.000000636 12 6 0.000000441 0.000000049 0.000000418 13 6 0.000000094 0.000000403 0.000000144 14 6 -0.000000230 0.000000622 0.000000103 15 6 -0.000000641 0.000000869 -0.000000044 16 6 -0.000000069 0.000000388 0.000000130 17 6 -0.000000113 0.000000363 0.000000149 18 6 -0.000000031 -0.000000076 -0.000000476 19 6 -0.000000128 -0.000001962 -0.000000689 20 6 -0.000000232 -0.000000503 -0.000000225 21 6 -0.000000195 -0.000000784 -0.000000411 22 6 -0.000000250 -0.000001072 -0.000000489 23 6 -0.000000440 -0.000001294 -0.000000856 24 6 -0.000000456 -0.000001154 -0.000000890 25 6 -0.000000394 -0.000000622 -0.000000595 26 6 -0.000000020 0.000000565 0.000000288 27 6 -0.000000111 0.000000359 -0.000000050 28 6 -0.000000182 0.000000558 0.000000134 29 6 -0.000000081 0.000000974 0.000000362 30 6 0.000000204 0.000001127 0.000000516 31 6 0.000000093 0.000000965 0.000000510 32 1 0.000001033 -0.000001140 0.000000159 33 1 0.000000932 0.000000203 0.000000715 34 1 -0.000000144 -0.000000069 -0.000000180 35 1 -0.000000014 0.000001041 0.000000377 36 1 -0.000000019 0.000000268 0.000000086 37 1 0.000000077 -0.000000549 -0.000000162 38 1 -0.000000048 -0.000001286 -0.000000479 39 1 -0.000000606 -0.000001342 -0.000000935 40 1 -0.000000544 -0.000000599 -0.000000554 41 1 -0.000000295 0.000000076 -0.000000158 42 1 -0.000000074 0.000001105 0.000000412 43 1 0.000000283 0.000001439 0.000000751 44 1 0.000000628 0.000000451 0.000000558 45 1 0.000000538 0.000000080 0.000000374 46 1 -0.000000804 0.000000551 -0.000000288 47 1 -0.000000795 0.000001045 -0.000000058 48 1 -0.000000666 0.000001034 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000627 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 0.000000077 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= -3.18D-12 DEPred=-6.43D-12 R= 4.95D-01 Trust test= 4.95D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.53223001D-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= 2.75892780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 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-0.00000 0.01496 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000028 0.000004 NO Predicted change in Energy=-3.962743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926430 6.673793 2 9 0 -1.988846 10.819402 2.821674 3 9 0 2.368150 9.375476 -0.054391 4 8 0 1.084419 8.418267 4.470434 5 7 0 1.125785 11.197758 5.089101 6 7 0 2.143760 10.918684 5.934745 7 7 0 2.701426 12.623958 4.566399 8 7 0 -0.492434 7.381502 6.490010 9 7 0 3.769461 4.254661 11.989881 10 6 0 3.060372 11.797188 5.582669 11 6 0 1.479437 12.213732 4.284224 12 6 0 -0.101770 10.427961 5.116088 13 6 0 -0.055046 9.191344 4.179926 14 6 0 -1.351269 8.339414 4.374023 15 6 0 -1.369237 7.118141 3.444042 16 6 0 -1.478480 7.879642 5.803464 17 6 0 -2.193905 7.228564 8.034224 18 6 0 -0.874598 7.012627 7.765504 19 6 0 2.985449 4.722413 11.278449 20 6 0 0.120964 6.429657 8.682228 21 6 0 -0.114488 6.371201 10.060156 22 6 0 0.818224 5.809893 10.914101 23 6 0 2.013887 5.301708 10.397132 24 6 0 2.264381 5.361690 9.023637 25 6 0 1.322408 5.922174 8.177890 26 6 0 0.070075 9.649266 2.730206 27 6 0 1.179240 9.294619 1.966535 28 6 0 1.283833 9.733944 0.658680 29 6 0 0.321195 10.524502 0.058040 30 6 0 -0.790603 10.885542 0.808428 31 6 0 -0.892527 10.445721 2.114779 32 1 0 4.019172 11.848622 6.079417 33 1 0 0.823841 12.619204 3.527261 34 1 0 0.912127 7.972862 5.323128 35 1 0 -2.207679 8.975055 4.140856 36 1 0 -2.744177 7.002745 8.934827 37 1 0 -1.027569 6.781948 10.475302 38 1 0 0.628889 5.770691 11.980349 39 1 0 3.191620 4.967473 8.624426 40 1 0 1.511129 5.963291 7.112432 41 1 0 1.954123 8.677041 2.399298 42 1 0 0.441633 10.846931 -0.968924 43 1 0 -1.578956 11.502569 0.394471 44 1 0 -0.929810 11.080970 4.841729 45 1 0 -0.239739 10.104710 6.147106 46 1 0 -0.487258 6.499173 3.616929 47 1 0 -2.260352 6.514500 3.627479 48 1 0 -1.377484 7.428145 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647688 4.234244 4.799819 0.000000 5 N 5.482240 3.871086 5.596400 2.847812 0.000000 6 N 5.977754 5.174892 6.188829 3.085206 1.352505 7 N 7.665849 5.319693 5.658216 4.506857 2.188586 8 N 2.551354 5.245484 7.415394 2.764061 4.375498 9 N 9.341984 12.661357 13.162482 9.004840 10.139842 10 C 7.255124 5.837274 6.174165 4.069222 2.084599 11 C 6.630302 4.014000 5.260142 3.820507 1.343540 12 C 4.117955 2.996435 5.825984 2.421319 1.449209 13 C 4.045220 2.869670 4.882134 1.407275 2.499332 14 C 2.847135 2.994434 5.875232 2.438870 3.849320 15 C 3.697724 3.804023 5.594878 2.960445 5.057136 16 C 1.734535 4.218262 7.165790 2.938628 4.278131 17 C 1.718370 6.332997 9.531384 4.986321 5.953872 18 C 2.540023 6.338339 8.789155 4.083021 5.355370 19 C 8.187360 11.551361 12.266431 7.976360 9.148578 20 C 3.984786 7.620187 9.489795 4.756261 6.054339 21 C 4.699642 8.700307 10.839430 6.072302 7.038844 22 C 6.072252 9.922812 11.637159 6.956674 7.940674 23 C 6.758155 10.190898 11.222987 6.760370 7.982940 24 C 6.291548 9.291981 9.926321 5.609512 7.129984 25 C 4.977346 7.977236 8.988288 4.475751 6.116459 26 C 5.273671 2.369966 3.620786 2.360646 3.012762 27 C 6.427593 3.618425 2.346101 2.654524 3.657214 28 C 7.590324 4.070281 1.346371 4.037356 4.668657 29 C 7.836052 3.613990 2.350091 4.948531 5.139281 30 C 6.924170 2.343784 3.605895 4.797233 4.700445 31 C 5.610809 1.356928 4.059894 3.683476 3.672293 32 H 8.043576 6.911474 6.816592 4.792592 3.126666 33 H 6.810124 3.412968 5.072957 4.313392 2.133313 34 H 4.118320 4.772391 5.745002 0.977321 3.240428 35 H 2.847627 2.278102 6.220825 3.355078 4.117227 36 H 2.453610 7.246243 10.609985 6.049186 6.882176 37 H 4.423346 8.706498 11.363615 6.572402 7.290231 38 H 6.768850 10.780694 12.682842 7.975963 8.785742 39 H 7.115210 9.734179 9.768852 5.796889 7.455377 40 H 4.919326 7.364934 7.983787 3.631685 5.625122 41 H 6.569767 4.507230 2.584536 2.261184 3.778253 42 H 8.867651 4.502956 2.590950 5.991511 6.106620 43 H 7.360459 2.554612 4.506179 5.763676 5.426609 44 H 4.183683 2.295779 6.144692 3.359310 2.073717 45 H 3.538516 3.824743 6.766937 2.721895 2.044207 46 H 4.193558 4.642368 5.468553 2.623273 5.181303 47 H 3.433480 4.388078 6.569962 3.939847 5.961139 48 H 4.592865 3.471895 4.882126 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433068 0.000000 9 N 9.149687 11.238057 7.628202 0.000000 10 C 1.317537 1.358380 5.739684 9.921940 0.000000 11 C 2.200613 1.319532 5.666058 11.312302 2.087780 12 C 2.439962 3.603119 3.364698 10.017240 3.477301 13 C 3.301189 4.419314 2.967040 9.999655 4.296969 14 C 4.615595 5.900734 2.476408 10.045317 5.734074 15 C 5.743595 6.938588 3.180577 10.374831 6.788862 16 C 4.730078 6.442863 1.300683 8.885558 5.999758 17 C 6.069607 8.068479 2.302822 7.749391 7.381725 18 C 5.264926 7.383039 1.381667 6.857042 6.568164 19 C 8.225411 10.371437 6.488110 1.157412 9.082949 20 C 5.638415 7.871988 2.467404 5.383560 6.859867 21 C 6.542041 8.786792 3.729544 4.825831 7.718093 22 C 7.256084 9.501118 4.874459 3.505118 8.324607 23 C 7.174969 9.385388 5.086530 2.591370 8.152634 24 C 6.358929 8.532205 4.254284 3.505622 7.340947 25 C 5.538179 7.736825 2.876148 4.827002 6.653682 26 C 4.022520 4.375432 4.426658 11.337055 4.657466 27 C 4.394836 4.490082 5.188096 11.514248 4.783089 28 C 5.475395 5.062807 6.534028 12.829537 5.626610 29 C 6.165451 5.513485 7.204906 13.912954 6.296376 30 C 5.906837 5.416521 6.681884 13.776344 6.201168 31 C 4.902538 4.865352 5.356506 12.553127 5.429377 32 H 2.098305 2.151006 6.362258 9.626223 1.081065 33 H 3.229542 2.145963 6.159869 12.257985 3.146821 34 H 3.250979 5.040528 1.919404 8.150765 4.394063 35 H 5.092225 6.131467 3.316625 10.936888 6.147815 36 H 6.944566 8.963024 3.345285 7.701481 8.241143 37 H 6.912782 9.107668 4.065511 5.629621 8.111827 38 H 8.083687 10.306762 5.830600 3.487353 9.119270 39 H 6.614325 8.679265 4.894438 3.488308 7.477601 40 H 5.132551 7.229355 2.532389 5.639946 6.226932 41 H 4.190503 4.564312 4.939431 10.715978 4.592707 42 H 7.110769 6.237330 8.277522 14.915197 7.119281 43 H 6.700312 6.081461 7.437696 14.683027 6.966173 44 H 3.266168 3.955059 4.073597 10.944301 4.121105 45 H 2.527592 4.182786 2.756320 9.188840 3.751507 46 H 5.641508 6.970092 3.005517 9.657320 6.672240 47 H 6.642027 7.926304 3.474380 10.554397 7.748527 48 H 6.090398 6.952465 4.187077 11.338868 6.994744 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391216 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897957 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976868 2.526381 1.506942 2.481671 17 C 7.239326 4.809229 4.825229 3.916771 4.664981 18 C 6.686725 4.391033 4.274909 3.672836 4.350958 19 C 10.358915 8.947563 8.922163 8.919693 9.277971 20 C 7.392118 5.362219 5.284753 4.937132 5.489381 21 C 8.368821 6.395411 6.521798 6.142932 6.775344 22 C 9.241299 7.469263 7.585903 7.340149 7.892926 23 C 9.242801 7.657931 7.619935 7.538553 7.942948 24 C 8.368313 6.821635 6.596024 6.599900 6.886232 25 C 7.400608 5.630722 5.344957 5.240325 5.575357 26 C 3.313270 2.515617 1.525462 2.537334 2.997962 27 C 3.739388 3.584011 2.536381 3.621034 3.662625 28 C 4.396838 4.719114 3.806072 4.763638 4.651822 29 C 4.696345 5.076620 4.348426 5.118540 5.091744 30 C 4.358708 4.386321 3.844262 4.417078 4.634068 31 C 3.668592 3.103783 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221920 6.638113 7.639215 33 H 1.080374 2.860538 3.598422 4.874906 5.922686 34 H 4.402970 2.664276 1.930553 2.481557 3.076709 35 H 4.909624 2.738041 2.163824 1.091717 2.153292 36 H 8.162194 5.770371 5.884766 4.952556 5.661492 37 H 8.609227 6.547647 6.810488 6.305243 7.047580 38 H 10.073061 8.327191 8.544896 8.268952 8.869988 39 H 8.618422 7.278171 6.937976 7.076281 7.229328 40 H 6.860596 5.149768 4.633878 4.619325 4.804922 41 H 4.035649 3.830583 2.733478 3.865118 3.816593 42 H 5.526369 6.123577 5.431235 6.168405 6.054535 43 H 4.998970 5.062661 4.689747 5.088637 5.344817 44 H 2.720005 1.089653 2.184922 2.812918 4.225002 45 H 3.297555 1.089277 2.176728 2.737808 4.183529 46 H 6.080243 4.222731 2.784162 2.169376 1.091283 47 H 6.848255 4.710692 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933606 3.763201 2.452100 2.418956 25 C 4.161076 3.753898 2.487164 3.717338 1.398343 26 C 3.869691 6.254439 5.761814 10.288136 6.767203 27 C 4.877260 7.243172 6.561538 10.529920 7.377567 28 C 6.126794 8.530547 7.910205 11.865515 8.754879 29 C 6.576017 8.989351 8.553841 12.909689 9.549056 30 C 5.870178 8.219177 7.962879 12.722581 9.092997 31 C 4.531500 6.861742 6.611895 11.479015 7.764491 32 H 6.786246 7.985520 7.083694 8.881518 7.164903 33 H 5.739794 7.647124 7.230568 11.274430 8.085680 34 H 2.440168 4.189446 3.174845 7.094359 3.780340 35 H 2.120359 4.267169 4.332009 9.797897 5.703129 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820200 2.742019 2.723897 4.581599 2.158321 38 H 6.858761 5.066110 4.644114 2.673000 3.401445 39 H 6.184529 5.870669 4.631904 2.673275 3.401507 40 H 3.784648 4.022175 2.686876 4.590108 2.148096 41 H 4.899689 7.145390 6.290318 9.774560 6.920001 42 H 7.639167 10.054616 9.629361 13.927630 10.618845 43 H 6.510983 8.775597 8.659552 13.611219 9.864638 44 H 3.387399 5.160522 5.010282 9.858594 6.122767 45 H 2.569727 3.956285 3.547286 8.105655 4.479170 46 H 2.769323 4.791362 4.198136 8.597410 5.102159 47 H 2.685116 4.464718 4.392231 9.448140 5.588233 48 H 3.436938 5.698734 5.407191 10.257776 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070647 9.025598 7.924996 6.718394 27 C 8.702116 9.608984 9.365626 8.151574 7.069287 28 C 10.082217 10.990387 10.724512 9.489499 8.430278 29 C 10.838914 11.846038 11.706392 10.526753 9.387002 30 C 10.316535 11.422572 11.444982 10.360286 9.132842 31 C 8.963040 10.091859 10.173764 9.140336 7.882241 32 H 7.933194 8.371766 8.094808 7.336757 6.840973 33 H 9.088275 10.046499 10.107279 9.217202 8.168668 34 H 5.104772 5.995517 5.839046 4.726582 3.538830 35 H 6.797030 8.065431 8.393813 7.543028 6.170838 36 H 2.929245 4.246307 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263461 9.056084 8.681117 7.414153 6.432766 42 H 11.915622 12.912004 12.743968 11.543897 10.425603 43 H 11.040883 12.199002 12.304976 11.266949 10.007014 44 H 7.076628 8.228826 8.539773 7.771832 6.543366 45 H 5.409875 6.502997 6.797822 6.086155 4.904895 46 H 6.455271 7.445006 7.325354 6.172348 4.940667 47 H 6.782670 7.941597 8.097419 7.135874 5.821792 48 H 7.837339 8.942434 8.944961 7.838050 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625811 5.612838 6.429490 7.189250 7.200333 33 H 3.166069 3.689856 4.094517 4.083616 3.606115 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046323 4.094282 36 H 7.308995 8.318833 9.600985 10.029787 9.215798 37 H 8.331437 9.142354 10.508231 11.151018 10.504479 38 H 10.045933 10.630025 12.013181 12.838803 12.368852 39 H 8.148930 8.191543 9.476920 10.606738 10.581657 40 H 5.904825 6.139068 7.477995 8.484399 8.322679 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740087 3.988218 4.920629 4.975776 4.040432 45 H 3.461014 4.488532 5.708026 6.129241 5.423526 46 H 3.319636 3.649046 4.727763 5.433466 5.217272 47 H 4.007836 4.724256 5.633812 5.956962 5.404926 48 H 2.671946 3.194771 3.927325 4.236443 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466164 0.000000 33 H 3.108867 4.161423 0.000000 34 H 4.434559 5.024661 4.982111 0.000000 35 H 2.827980 7.126646 4.779795 3.483583 0.000000 36 H 7.861027 8.796521 8.574214 5.230111 5.211525 37 H 9.129064 8.394318 9.261563 5.632548 6.806436 38 H 11.022708 9.124487 10.880940 7.017719 8.931502 39 H 9.437529 7.383232 9.494022 5.012686 8.081803 40 H 7.130657 6.480318 7.591245 2.756590 5.632985 41 H 3.363420 5.278885 4.253292 3.182829 4.521331 42 H 3.383811 7.967515 4.847960 6.933365 6.052490 43 H 2.132504 7.986076 4.103008 6.554082 4.562787 44 H 2.800212 5.158836 2.677551 3.644834 2.561064 45 H 4.099034 4.602623 3.783843 2.559397 3.028852 46 H 4.242161 7.415414 6.259537 2.653517 3.060121 47 H 4.428737 8.596353 6.840300 3.881581 2.514093 48 H 3.069373 7.887887 5.750529 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744388 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814970 10.099488 7.351497 5.456584 42 H 11.091052 12.233272 13.909959 11.582868 9.502740 43 H 9.723366 11.145019 13.113413 11.541145 9.239222 44 H 6.056179 7.087192 9.032636 8.286726 6.107775 45 H 4.864749 5.513139 7.318809 6.656016 4.598776 46 H 5.798906 6.885433 8.468960 6.399631 4.061929 47 H 5.351673 6.963042 8.869690 7.555579 5.164572 48 H 6.691893 8.110852 9.929642 8.105701 5.719927 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974891 4.514116 0.000000 45 H 4.571360 7.187005 6.069623 1.770110 0.000000 46 H 3.490855 6.387165 6.050621 4.763282 4.411684 47 H 4.893548 6.870051 5.983100 4.908910 4.829183 48 H 3.557997 5.131487 4.544764 4.417725 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491369135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000002 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2367 79. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000149 0.000000680 0.000000208 2 9 0.000000371 0.000001102 0.000000671 3 9 -0.000000420 0.000000402 -0.000000064 4 8 -0.000000191 -0.000000042 -0.000000071 5 7 0.000000703 -0.000000290 0.000000365 6 7 0.000000686 -0.000000467 0.000000238 7 7 0.000001051 -0.000000475 0.000000498 8 7 -0.000000075 -0.000000073 -0.000000050 9 7 -0.000000396 -0.000002170 -0.000001077 10 6 0.000001016 -0.000000861 0.000000296 11 6 0.000000965 -0.000000071 0.000000461 12 6 0.000000390 0.000000206 0.000000439 13 6 0.000000214 0.000000319 0.000000241 14 6 -0.000000227 0.000000546 0.000000204 15 6 -0.000000641 0.000000873 -0.000000067 16 6 -0.000000527 0.000000756 -0.000000040 17 6 -0.000000074 0.000000280 0.000000029 18 6 -0.000000211 -0.000000090 -0.000000015 19 6 -0.000000559 -0.000001699 -0.000001092 20 6 -0.000000233 -0.000000493 -0.000000344 21 6 -0.000000085 -0.000000695 -0.000000290 22 6 -0.000000132 -0.000001098 -0.000000498 23 6 -0.000000354 -0.000001349 -0.000000749 24 6 -0.000000484 -0.000001194 -0.000000785 25 6 -0.000000341 -0.000000804 -0.000000572 26 6 -0.000000041 0.000000559 0.000000173 27 6 -0.000000224 0.000000393 0.000000068 28 6 -0.000000065 0.000000552 0.000000061 29 6 -0.000000102 0.000000965 0.000000344 30 6 0.000000121 0.000001164 0.000000574 31 6 0.000000198 0.000000921 0.000000495 32 1 0.000001012 -0.000001148 0.000000171 33 1 0.000000941 0.000000178 0.000000628 34 1 -0.000000195 -0.000000082 -0.000000212 35 1 0.000000007 0.000000954 0.000000368 36 1 -0.000000027 0.000000255 0.000000062 37 1 0.000000096 -0.000000490 -0.000000151 38 1 -0.000000032 -0.000001210 -0.000000532 39 1 -0.000000661 -0.000001389 -0.000000954 40 1 -0.000000550 -0.000000657 -0.000000572 41 1 -0.000000315 0.000000088 -0.000000158 42 1 -0.000000062 0.000001107 0.000000382 43 1 0.000000270 0.000001435 0.000000740 44 1 0.000000677 0.000000443 0.000000617 45 1 0.000000530 0.000000044 0.000000296 46 1 -0.000000769 0.000000540 -0.000000272 47 1 -0.000000750 0.000001069 -0.000000069 48 1 -0.000000655 0.000001016 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002170 RMS 0.000000626 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 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= 2.00D-11 DEPred=-3.96D-11 R=-5.05D-01 Trust test=-5.05D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.12265872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75892775D-03 Quartic linear search produced a step of -0.74446. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 0.00000 1.84687 R7 2.55586 -0.00000 -0.00000 0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 0.00000 2.53892 R9 2.73861 0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 -0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 0.00000 -0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 0.00000 0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 -0.00000 0.00000 2.14209 A41 2.15741 -0.00000 -0.00000 0.00000 -0.00000 2.15741 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 -0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 -0.00000 0.00000 -0.00000 2.10756 A52 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 0.00000 2.07745 A54 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 -0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 0.00000 2.09445 A57 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 -0.00000 0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A60 2.08959 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 -0.00000 0.00000 2.09416 A62 2.09943 0.00000 -0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08386 0.00000 -0.00000 0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 -0.00000 0.00000 2.10604 A67 2.13521 -0.00000 -0.00000 0.00000 0.00000 2.13521 A68 2.04184 0.00000 -0.00000 0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 -0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 -0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 0.00000 2.08144 A81 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 -0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 -0.00000 0.00000 2.15155 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11457 -0.00000 0.00000 -0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00001 -0.00000 0.00001 1.27170 D6 -0.83568 0.00000 0.00001 -0.00000 0.00001 -0.83568 D7 -2.93454 -0.00000 0.00001 -0.00000 0.00001 -2.93453 D8 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 -0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 0.00000 0.00000 0.03450 D14 -1.55880 -0.00000 -0.00001 -0.00001 -0.00002 -1.55882 D15 2.58205 -0.00000 -0.00001 -0.00001 -0.00002 2.58203 D16 0.54246 -0.00000 -0.00001 -0.00001 -0.00002 0.54244 D17 1.55324 -0.00000 -0.00001 -0.00001 -0.00002 1.55321 D18 -0.58910 -0.00000 -0.00002 -0.00001 -0.00002 -0.58913 D19 -2.62869 -0.00000 -0.00002 -0.00001 -0.00003 -2.62872 D20 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 0.00000 -0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 0.00000 0.00000 -0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12023 -0.00000 -0.00000 0.00000 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-3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.178278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926438 6.673793 2 9 0 -1.988856 10.819399 2.821668 3 9 0 2.368143 9.375483 -0.054397 4 8 0 1.084421 8.418282 4.470434 5 7 0 1.125778 11.197757 5.089112 6 7 0 2.143732 10.918690 5.934785 7 7 0 2.701443 12.623935 4.566421 8 7 0 -0.492432 7.381502 6.490006 9 7 0 3.769463 4.254658 11.989875 10 6 0 3.060359 11.797181 5.582715 11 6 0 1.479457 12.213714 4.284224 12 6 0 -0.101782 10.427968 5.116083 13 6 0 -0.055050 9.191350 4.179922 14 6 0 -1.351266 8.339411 4.374018 15 6 0 -1.369220 7.118134 3.444043 16 6 0 -1.478478 7.879644 5.803461 17 6 0 -2.193901 7.228571 8.034223 18 6 0 -0.874595 7.012631 7.765501 19 6 0 2.985451 4.722411 11.278443 20 6 0 0.120967 6.429659 8.682224 21 6 0 -0.114474 6.371226 10.060156 22 6 0 0.818238 5.809917 10.914100 23 6 0 2.013889 5.301707 10.397127 24 6 0 2.264371 5.361667 9.023629 25 6 0 1.322399 5.922152 8.177882 26 6 0 0.070069 9.649271 2.730202 27 6 0 1.179235 9.294626 1.966530 28 6 0 1.283825 9.733949 0.658674 29 6 0 0.321184 10.524503 0.058034 30 6 0 -0.790614 10.885541 0.808422 31 6 0 -0.892535 10.445722 2.114774 32 1 0 4.019148 11.848615 6.079484 33 1 0 0.823883 12.619176 3.527238 34 1 0 0.912129 7.972872 5.323125 35 1 0 -2.207681 8.975044 4.140846 36 1 0 -2.744172 7.002753 8.934827 37 1 0 -1.027545 6.781994 10.475303 38 1 0 0.628912 5.770732 11.980350 39 1 0 3.191602 4.967432 8.624416 40 1 0 1.511111 5.963252 7.112422 41 1 0 1.954119 8.677050 2.399294 42 1 0 0.441621 10.846931 -0.968931 43 1 0 -1.578969 11.502565 0.394465 44 1 0 -0.929815 11.080981 4.841715 45 1 0 -0.239764 10.104717 6.147099 46 1 0 -0.487237 6.499173 3.616938 47 1 0 -2.260332 6.514486 3.627478 48 1 0 -1.377463 7.428132 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918002 0.000000 3 F 8.714980 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482224 3.871099 5.596413 2.847798 0.000000 6 N 5.977720 5.174905 6.188874 3.085207 1.352505 7 N 7.665834 5.319720 5.658223 4.506827 2.188586 8 N 2.551354 5.245486 7.415394 2.764064 4.375490 9 N 9.341984 12.661362 13.162487 9.004844 10.139834 10 C 7.255095 5.837294 6.174206 4.069208 2.084599 11 C 6.630296 4.014023 5.260129 3.820475 1.343540 12 C 4.117945 2.996433 5.825987 2.421317 1.449209 13 C 4.045216 2.869670 4.882134 1.407275 2.499330 14 C 2.847136 2.994437 5.875229 2.438870 3.849319 15 C 3.697731 3.804033 5.594872 2.960442 5.057133 16 C 1.734535 4.218262 7.165789 2.938629 4.278121 17 C 1.718370 6.332994 9.531383 4.986321 5.953855 18 C 2.540022 6.338340 8.789155 4.083022 5.355356 19 C 8.187359 11.551366 12.266435 7.976364 9.148569 20 C 3.984786 7.620190 9.489797 4.756264 6.054326 21 C 4.699643 8.700302 10.839425 6.072296 7.038814 22 C 6.072252 9.922809 11.637156 6.956670 7.940648 23 C 6.758154 10.190902 11.222990 6.760373 7.982930 24 C 6.291547 9.291992 9.926331 5.609525 7.129991 25 C 4.977345 7.977247 8.988298 4.475766 6.116468 26 C 5.273667 2.369966 3.620786 2.360646 3.012771 27 C 6.427590 3.618425 2.346101 2.654525 3.657223 28 C 7.590321 4.070281 1.346371 4.037357 4.668671 29 C 7.836049 3.613990 2.350091 4.948532 5.139298 30 C 6.924166 2.343784 3.605895 4.797233 4.700462 31 C 5.610805 1.356928 4.059894 3.683476 3.672306 32 H 8.043539 6.911495 6.816649 4.792583 3.126666 33 H 6.810131 3.412994 5.072908 4.313352 2.133313 34 H 4.118318 4.772391 5.745001 0.977321 3.240416 35 H 2.847627 2.278105 6.220819 3.355078 4.117234 36 H 2.453610 7.246240 10.609984 6.049186 6.882158 37 H 4.423347 8.706486 11.363603 6.572389 7.290187 38 H 6.768851 10.780687 12.682835 7.975955 8.785707 39 H 7.115208 9.734195 9.768869 5.796909 7.455398 40 H 4.919324 7.364951 7.983804 3.631713 5.625150 41 H 6.569764 4.507229 2.584536 2.261184 3.778258 42 H 8.867648 4.502956 2.590950 5.991512 6.106638 43 H 7.360455 2.554612 4.506179 5.763677 5.426627 44 H 4.183686 2.295775 6.144686 3.359309 2.073718 45 H 3.538493 3.824733 6.766943 2.721899 2.044206 46 H 4.193563 4.642378 5.468552 2.623270 5.181294 47 H 3.433492 4.388087 6.569953 3.939845 5.961136 48 H 4.592873 3.471909 4.882115 3.367053 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446271 6.433049 0.000000 9 N 9.149669 11.238022 7.628202 0.000000 10 C 1.317537 1.358380 5.739662 9.921905 0.000000 11 C 2.200613 1.319532 5.666047 11.312283 2.087780 12 C 2.439961 3.603119 3.364703 10.017250 3.477301 13 C 3.301195 4.419307 2.967042 9.999660 4.296970 14 C 4.615592 5.900730 2.476407 10.045315 5.734070 15 C 5.743593 6.938579 3.180568 10.374816 6.788856 16 C 4.730058 6.442849 1.300684 8.885558 5.999739 17 C 6.069570 8.068457 2.302822 7.749391 7.381689 18 C 5.264895 7.383015 1.381667 6.857042 6.568131 19 C 8.225391 10.371403 6.488109 1.157412 9.082913 20 C 5.638386 7.871960 2.467404 5.383559 6.859831 21 C 6.541988 8.786745 3.729541 4.825831 7.718032 22 C 7.256037 9.501070 4.874458 3.505118 8.324548 23 C 7.174946 9.385355 5.086530 2.591370 8.152598 24 C 6.358932 8.532191 4.254285 3.505622 7.340935 25 C 5.538183 7.736816 2.876150 4.827002 6.653673 26 C 4.022544 4.375438 4.426660 11.337060 4.657486 27 C 4.394871 4.490083 5.188097 11.514253 4.783116 28 C 5.475436 5.062820 6.534028 12.829542 5.626648 29 C 6.165490 5.513510 7.204907 13.912959 6.296418 30 C 5.906867 5.416551 6.681886 13.776350 6.201205 31 C 4.902561 4.865374 5.356508 12.553132 5.429404 32 H 2.098305 2.151006 6.362231 9.626176 1.081065 33 H 3.229542 2.145963 6.159863 12.257971 3.146822 34 H 3.250972 5.040499 1.919407 8.150769 4.394043 35 H 5.092227 6.131478 3.316626 10.936890 6.147820 36 H 6.944524 8.963001 3.345285 7.701480 8.241102 37 H 6.912710 9.107608 4.065507 5.629621 8.111750 38 H 8.083626 10.306703 5.830598 3.487353 9.119198 39 H 6.614350 8.679264 4.894440 3.488307 7.477610 40 H 5.132583 7.229364 2.532394 5.639946 6.226949 41 H 4.190537 4.564300 4.939431 10.715982 4.592728 42 H 7.110810 6.237360 8.277523 14.915202 7.119327 43 H 6.700341 6.081498 7.437698 14.683032 6.966211 44 H 3.266165 3.955064 4.073612 10.944318 4.121105 45 H 2.527584 4.182786 2.756325 9.188859 3.751503 46 H 5.641502 6.970073 3.005503 9.657299 6.672226 47 H 6.642022 7.926297 3.474371 10.554379 7.748520 48 H 6.090404 6.952462 4.187069 11.338851 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391205 1.551710 0.000000 14 C 4.799092 2.544395 1.563218 0.000000 15 C 5.897949 3.918817 2.562575 1.535153 0.000000 16 C 5.462748 2.976867 2.526380 1.506942 2.481670 17 C 7.239316 4.809225 4.825227 3.916771 4.664981 18 C 6.686712 4.391035 4.274910 3.672835 4.350952 19 C 10.358896 8.947573 8.922167 8.919691 9.277956 20 C 7.392103 5.362224 5.284756 4.937131 5.489371 21 C 8.368791 6.395402 6.521793 6.142928 6.775338 22 C 9.241270 7.469258 7.585899 7.340146 7.892918 23 C 9.242783 7.657939 7.619939 7.538551 7.942935 24 C 8.368309 6.821657 6.596036 6.599900 6.886214 25 C 7.400607 5.630744 5.344970 5.240325 5.575340 26 C 3.313265 2.515618 1.525463 2.537334 2.997963 27 C 3.739373 3.584014 2.536381 3.621032 3.662620 28 C 4.396830 4.719117 3.806072 4.763636 4.651819 29 C 4.696351 5.076621 4.348426 5.118539 5.091746 30 C 4.358723 4.386321 3.844262 4.417079 4.634074 31 C 3.668605 3.103782 2.557277 3.122685 3.614834 32 H 3.131499 4.464128 5.221923 6.638108 7.639209 33 H 1.080373 2.860538 3.598404 4.874906 5.922676 34 H 4.402944 2.664278 1.930553 2.481554 3.076700 35 H 4.909637 2.738045 2.163825 1.091717 2.153292 36 H 8.162185 5.770366 5.884764 4.952556 5.661494 37 H 8.609187 6.547626 6.810475 6.305238 7.047578 38 H 10.073023 8.327180 8.544888 8.268948 8.869981 39 H 8.618428 7.278202 6.937994 7.076282 7.229307 40 H 6.860610 5.149804 4.633901 4.619328 4.804900 41 H 4.035623 3.830585 2.733478 3.865114 3.816583 42 H 5.526376 6.123578 5.431235 6.168404 6.054537 43 H 4.998993 5.062660 4.689748 5.088639 5.344826 44 H 2.720014 1.089653 2.184923 2.812929 4.225012 45 H 3.297558 1.089277 2.176728 2.737802 4.183523 46 H 6.080225 4.222729 2.784161 2.169376 1.091283 47 H 6.848250 4.710693 3.511988 2.171191 1.091842 48 H 5.884076 4.244455 2.834369 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598327 2.533136 1.473560 4.226147 0.000000 21 C 4.717551 3.027121 2.500924 3.716497 1.399122 22 C 5.973048 4.402187 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717338 1.398343 26 C 3.869690 6.254438 5.761815 10.288141 6.767205 27 C 4.877258 7.243171 6.561539 10.529924 7.377569 28 C 6.126793 8.530546 7.910205 11.865519 8.754880 29 C 6.576016 8.989350 8.553841 12.909693 9.549057 30 C 5.870178 8.219175 7.962879 12.722586 9.092999 31 C 4.531500 6.861741 6.611895 11.479020 7.764493 32 H 6.786222 7.985474 7.083652 8.881470 7.164856 33 H 5.739793 7.647128 7.230564 11.274417 8.085673 34 H 2.440168 4.189446 3.174847 7.094363 3.780343 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820196 2.742023 2.723897 4.581599 2.158321 38 H 6.858758 5.066112 4.644114 2.673000 3.401445 39 H 6.184530 5.870666 4.631904 2.673275 3.401507 40 H 3.784651 4.022172 2.686876 4.590108 2.148096 41 H 4.899687 7.145389 6.290318 9.774564 6.920002 42 H 7.639166 10.054615 9.629361 13.927634 10.618847 43 H 6.510983 8.775595 8.659552 13.611224 9.864640 44 H 3.387410 5.160531 5.010294 9.858610 6.122781 45 H 2.569718 3.956274 3.547286 8.105672 4.479178 46 H 2.769321 4.791360 4.198126 8.597389 5.102144 47 H 2.685117 4.464721 4.392226 9.448123 5.588223 48 H 3.436938 5.698735 5.407186 10.257760 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070644 9.025602 7.925008 6.718406 27 C 8.702111 9.608981 9.365630 8.151585 7.069298 28 C 10.082212 10.990384 10.724515 9.489510 8.430289 29 C 10.838909 11.846035 11.706396 10.526763 9.387013 30 C 10.316530 11.422569 11.444986 10.360297 9.132853 31 C 8.963034 10.091856 10.173768 9.140348 7.882252 32 H 7.933118 8.371691 8.094758 7.336739 6.840958 33 H 9.088257 10.046480 10.107267 9.217200 8.168669 34 H 5.104767 5.995514 5.839050 4.726593 3.538844 35 H 6.797030 8.065431 8.393814 7.543031 6.170841 36 H 2.929250 4.246310 5.260326 5.271296 4.275238 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263456 9.056080 8.681120 7.414164 6.432777 42 H 11.915617 12.912000 12.743972 11.543907 10.425613 43 H 11.040877 12.198998 12.304980 11.266960 10.007025 44 H 7.076630 8.228831 8.539789 7.771859 6.543394 45 H 5.409867 6.502997 6.797837 6.086185 4.904925 46 H 6.455260 7.444992 7.325334 6.172323 4.940642 47 H 6.782667 7.941590 8.097403 7.135851 5.821769 48 H 7.837332 8.942424 8.944946 7.838032 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625836 5.612875 6.429540 7.189302 7.200376 33 H 3.166045 3.689813 4.094476 4.083593 3.606113 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762725 4.037448 4.989196 5.046319 4.094280 36 H 7.308993 8.318832 9.600984 10.029785 9.215795 37 H 8.331425 9.142342 10.508220 11.151007 10.504467 38 H 10.045926 10.630018 12.013174 12.838795 12.368844 39 H 8.148948 8.191561 9.476937 10.606754 10.581674 40 H 5.904845 6.139088 7.478013 8.484417 8.322697 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975768 4.040424 45 H 3.461014 4.488537 5.708029 6.129241 5.423522 46 H 3.319640 3.649046 4.727765 5.433473 5.217282 47 H 4.007836 4.724251 5.633807 5.956962 5.404930 48 H 2.671946 3.194762 3.927318 4.236444 3.850223 31 32 33 34 35 31 C 0.000000 32 H 6.466195 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434559 5.024643 4.982082 0.000000 35 H 2.827980 7.126650 4.779812 3.483583 0.000000 36 H 7.861025 8.796469 8.574220 5.230111 5.211526 37 H 9.129052 8.394224 9.261539 5.632537 6.806434 38 H 11.022701 9.124395 10.880915 7.017712 8.931501 39 H 9.437546 7.383238 9.494025 5.012703 8.081807 40 H 7.130676 6.480333 7.591255 2.756617 5.632990 41 H 3.363420 5.278918 4.253240 3.182828 4.521326 42 H 3.383811 7.967573 4.847938 6.933365 6.052485 43 H 2.132504 7.986120 4.103021 6.554082 4.562786 44 H 2.800206 5.158834 2.677565 3.644840 2.561080 45 H 4.099029 4.602617 3.783850 2.559405 3.028847 46 H 4.242171 7.415401 6.259515 2.653505 3.060121 47 H 4.428742 8.596344 6.840298 3.881574 2.514093 48 H 3.069382 7.887891 5.750520 3.754524 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814958 10.099480 7.351515 5.456604 42 H 11.091050 12.233260 13.909952 11.582884 9.502757 43 H 9.723363 11.145007 13.113405 11.541162 9.239239 44 H 6.056186 7.087183 9.032634 8.286760 6.107813 45 H 4.864737 5.513115 7.318801 6.656055 4.598820 46 H 5.798904 6.885426 8.468948 6.399603 4.061898 47 H 5.351678 6.963048 8.869688 7.555550 5.164540 48 H 6.691895 8.110849 9.929635 8.105680 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974882 4.514108 0.000000 45 H 4.571367 7.187005 6.069617 1.770110 0.000000 46 H 3.490849 6.387173 6.050632 4.763289 4.411678 47 H 4.893538 6.870051 5.983107 4.908923 4.829176 48 H 3.557982 5.131489 4.544777 4.417735 4.745066 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493553989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000011 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000005 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3001 885. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 0.000000035 0.000000616 0.000000194 2 9 0.000000418 0.000001093 0.000000671 3 9 -0.000000373 0.000000397 -0.000000087 4 8 -0.000000193 -0.000000250 -0.000000002 5 7 0.000000820 0.000000006 0.000000165 6 7 0.000000758 -0.000000630 0.000000206 7 7 0.000000980 -0.000000521 0.000000318 8 7 -0.000000169 0.000000116 -0.000000042 9 7 -0.000000434 -0.000002138 -0.000001117 10 6 0.000000906 -0.000000903 0.000000378 11 6 0.000000953 -0.000000004 0.000000675 12 6 0.000000395 0.000000041 0.000000467 13 6 0.000000144 0.000000440 0.000000149 14 6 -0.000000261 0.000000588 0.000000163 15 6 -0.000000645 0.000000919 -0.000000037 16 6 -0.000000351 0.000000410 -0.000000052 17 6 -0.000000160 0.000000435 0.000000109 18 6 -0.000000156 -0.000000162 -0.000000257 19 6 -0.000000565 -0.000001708 -0.000001081 20 6 -0.000000190 -0.000000486 -0.000000238 21 6 -0.000000177 -0.000000816 -0.000000317 22 6 0.000000015 -0.000001139 -0.000000549 23 6 -0.000000360 -0.000001348 -0.000000747 24 6 -0.000000489 -0.000001223 -0.000000649 25 6 -0.000000279 -0.000000677 -0.000000588 26 6 -0.000000036 0.000000550 0.000000288 27 6 -0.000000104 0.000000394 -0.000000021 28 6 -0.000000163 0.000000558 0.000000156 29 6 -0.000000113 0.000000982 0.000000338 30 6 0.000000198 0.000001128 0.000000553 31 6 0.000000104 0.000000925 0.000000515 32 1 0.000001020 -0.000001110 0.000000177 33 1 0.000000942 0.000000171 0.000000677 34 1 -0.000000138 -0.000000043 -0.000000214 35 1 0.000000012 0.000001050 0.000000388 36 1 0.000000002 0.000000277 0.000000081 37 1 0.000000082 -0.000000500 -0.000000163 38 1 -0.000000038 -0.000001228 -0.000000526 39 1 -0.000000669 -0.000001367 -0.000000951 40 1 -0.000000576 -0.000000641 -0.000000586 41 1 -0.000000288 0.000000084 -0.000000164 42 1 -0.000000075 0.000001108 0.000000409 43 1 0.000000286 0.000001435 0.000000747 44 1 0.000000614 0.000000415 0.000000544 45 1 0.000000559 0.000000145 0.000000382 46 1 -0.000000793 0.000000536 -0.000000294 47 1 -0.000000783 0.000001047 -0.000000063 48 1 -0.000000665 0.000001032 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002138 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000044 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= -3.96D-11 DEPred=-3.18D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.97795247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75892779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.315808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926433 6.673794 2 9 0 -1.988850 10.819399 2.821669 3 9 0 2.368153 9.375478 -0.054388 4 8 0 1.084418 8.418273 4.470437 5 7 0 1.125780 11.197759 5.089105 6 7 0 2.143743 10.918693 5.934767 7 7 0 2.701432 12.623948 4.566406 8 7 0 -0.492435 7.381502 6.490008 9 7 0 3.769466 4.254659 11.989874 10 6 0 3.060362 11.797190 5.582692 11 6 0 1.479445 12.213722 4.284220 12 6 0 -0.101777 10.427965 5.116087 13 6 0 -0.055049 9.191347 4.179926 14 6 0 -1.351270 8.339413 4.374021 15 6 0 -1.369234 7.118140 3.444041 16 6 0 -1.478482 7.879642 5.803462 17 6 0 -2.193904 7.228568 8.034225 18 6 0 -0.874598 7.012628 7.765503 19 6 0 2.985452 4.722411 11.278442 20 6 0 0.120965 6.429657 8.682226 21 6 0 -0.114479 6.371215 10.060156 22 6 0 0.818235 5.809907 10.914099 23 6 0 2.013890 5.301707 10.397127 24 6 0 2.264375 5.361675 9.023630 25 6 0 1.322402 5.922160 8.177884 26 6 0 0.070073 9.649267 2.730206 27 6 0 1.179240 9.294621 1.966537 28 6 0 1.283834 9.733945 0.658681 29 6 0 0.321195 10.524500 0.058039 30 6 0 -0.790604 10.885539 0.808425 31 6 0 -0.892529 10.445719 2.114776 32 1 0 4.019156 11.848628 6.079452 33 1 0 0.823861 12.619186 3.527243 34 1 0 0.912125 7.972865 5.323129 35 1 0 -2.207682 8.975052 4.140854 36 1 0 -2.744174 7.002750 8.934829 37 1 0 -1.027553 6.781974 10.475304 38 1 0 0.628906 5.770715 11.980349 39 1 0 3.191609 4.967447 8.624417 40 1 0 1.511117 5.963267 7.112425 41 1 0 1.954123 8.677045 2.399302 42 1 0 0.441634 10.846929 -0.968925 43 1 0 -1.578957 11.502565 0.394466 44 1 0 -0.929815 11.080975 4.841723 45 1 0 -0.239751 10.104716 6.147104 46 1 0 -0.487253 6.499174 3.616930 47 1 0 -2.260347 6.514496 3.627477 48 1 0 -1.377479 7.428143 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647686 4.234244 4.799819 0.000000 5 N 5.482234 3.871091 5.596403 2.847807 0.000000 6 N 5.977739 5.174898 6.188849 3.085212 1.352505 7 N 7.665844 5.319704 5.658212 4.506844 2.188586 8 N 2.551354 5.245485 7.415391 2.764060 4.375496 9 N 9.341984 12.661358 13.162474 9.004837 10.139838 10 C 7.255112 5.837283 6.174181 4.069220 2.084599 11 C 6.630301 4.014009 5.260129 3.820492 1.343540 12 C 4.117951 2.996434 5.825984 2.421318 1.449209 13 C 4.045218 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849320 15 C 3.697728 3.804023 5.594876 2.960446 5.057136 16 C 1.734535 4.218263 7.165789 2.938628 4.278129 17 C 1.718370 6.332997 9.531382 4.986318 5.953865 18 C 2.540022 6.338340 8.789152 4.083018 5.355365 19 C 8.187359 11.551362 12.266423 7.976357 9.148574 20 C 3.984786 7.620189 9.489791 4.756259 6.054334 21 C 4.699643 8.700305 10.839422 6.072294 7.038830 22 C 6.072252 9.922810 11.637150 6.956666 7.940661 23 C 6.758155 10.190899 11.222980 6.760367 7.982936 24 C 6.291548 9.291986 9.926318 5.609515 7.129991 25 C 4.977346 7.977242 8.988287 4.475755 6.116467 26 C 5.273670 2.369966 3.620786 2.360645 3.012765 27 C 6.427592 3.618425 2.346101 2.654524 3.657216 28 C 7.590324 4.070281 1.346371 4.037356 4.668660 29 C 7.836052 3.613990 2.350091 4.948531 5.139286 30 C 6.924171 2.343784 3.605895 4.797233 4.700450 31 C 5.610809 1.356928 4.059894 3.683476 3.672297 32 H 8.043560 6.911483 6.816618 4.792593 3.126666 33 H 6.810129 3.412977 5.072924 4.313371 2.133313 34 H 4.118317 4.772391 5.745001 0.977321 3.240425 35 H 2.847628 2.278102 6.220825 3.355078 4.117229 36 H 2.453610 7.246244 10.609983 6.049183 6.882168 37 H 4.423348 8.706493 11.363604 6.572391 7.290208 38 H 6.768852 10.780690 12.682831 7.975954 8.785724 39 H 7.115209 9.734186 9.768852 5.796896 7.455392 40 H 4.919324 7.364942 7.983790 3.631697 5.625141 41 H 6.569766 4.507230 2.584536 2.261183 3.778253 42 H 8.867651 4.502956 2.590950 5.991511 6.106625 43 H 7.360460 2.554612 4.506179 5.763676 5.426615 44 H 4.183685 2.295778 6.144690 3.359310 2.073718 45 H 3.538508 3.824740 6.766938 2.721897 2.044207 46 H 4.193561 4.642368 5.468551 2.623274 5.181301 47 H 3.433486 4.388078 6.569959 3.939848 5.961138 48 H 4.592869 3.471894 4.882124 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446285 6.433061 0.000000 9 N 9.149680 11.238041 7.628202 0.000000 10 C 1.317537 1.358380 5.739677 9.921925 0.000000 11 C 2.200613 1.319532 5.666054 11.312293 2.087780 12 C 2.439962 3.603120 3.364701 10.017244 3.477301 13 C 3.301194 4.419311 2.967040 9.999654 4.296971 14 C 4.615596 5.900732 2.476407 10.045315 5.734074 15 C 5.743599 6.938583 3.180574 10.374826 6.788863 16 C 4.730072 6.442858 1.300684 8.885558 5.999752 17 C 6.069590 8.068470 2.302822 7.749391 7.381709 18 C 5.264914 7.383029 1.381667 6.857042 6.568151 19 C 8.225403 10.371422 6.488110 1.157412 9.082934 20 C 5.638404 7.871976 2.467404 5.383559 6.859852 21 C 6.542015 8.786769 3.729543 4.825831 7.718064 22 C 7.256061 9.501094 4.874458 3.505118 8.324578 23 C 7.174960 9.385374 5.086530 2.591370 8.152619 24 C 6.358937 8.532202 4.254285 3.505622 7.340947 25 C 5.538187 7.736825 2.876149 4.827002 6.653684 26 C 4.022532 4.375432 4.426657 11.337052 4.657476 27 C 4.394852 4.490078 5.188094 11.514242 4.783100 28 C 5.475413 5.062807 6.534026 12.829531 5.626625 29 C 6.165468 5.513490 7.204905 13.912949 6.296393 30 C 5.906850 5.416530 6.681884 13.776342 6.201183 31 C 4.902549 4.865360 5.356506 12.553126 5.429388 32 H 2.098305 2.151006 6.362249 9.626203 1.081065 33 H 3.229542 2.145963 6.159866 12.257978 3.146821 34 H 3.250982 5.040518 1.919402 8.150763 4.394059 35 H 5.092226 6.131471 3.316625 10.936888 6.147816 36 H 6.944546 8.963014 3.345285 7.701481 8.241124 37 H 6.912744 9.107637 4.065509 5.629621 8.111787 38 H 8.083655 10.306732 5.830599 3.487353 9.119233 39 H 6.614346 8.679270 4.894439 3.488307 7.477614 40 H 5.132576 7.229366 2.532392 5.639946 6.226950 41 H 4.190520 4.564302 4.939428 10.715971 4.592716 42 H 7.110787 6.237337 8.277521 14.915192 7.119299 43 H 6.700324 6.081473 7.437696 14.683026 6.966188 44 H 3.266166 3.955062 4.073604 10.944309 4.121105 45 H 2.527586 4.182786 2.756325 9.188849 3.751503 46 H 5.641512 6.970084 3.005513 9.657313 6.672239 47 H 6.642029 7.926301 3.474377 10.554392 7.748527 48 H 6.090405 6.952462 4.187074 11.338862 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481671 17 C 7.239322 4.809227 4.825227 3.916771 4.664982 18 C 6.686720 4.391035 4.274908 3.672836 4.350957 19 C 10.358907 8.947567 8.922162 8.919692 9.277966 20 C 7.392112 5.362222 5.284753 4.937132 5.489379 21 C 8.368807 6.395405 6.521793 6.142930 6.775344 22 C 9.241285 7.469259 7.585898 7.340148 7.892925 23 C 9.242793 7.657934 7.619934 7.538552 7.942944 24 C 8.368314 6.821647 6.596028 6.599900 6.886225 25 C 7.400611 5.630734 5.344962 5.240325 5.575351 26 C 3.313264 2.515617 1.525462 2.537334 2.997961 27 C 3.739376 3.584011 2.536381 3.621034 3.662623 28 C 4.396827 4.719115 3.806072 4.763638 4.651820 29 C 4.696341 5.076620 4.348426 5.118539 5.091743 30 C 4.358709 4.386320 3.844262 4.417078 4.634067 31 C 3.668594 3.103783 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221924 6.638114 7.639218 33 H 1.080373 2.860538 3.598411 4.874903 5.922676 34 H 4.402959 2.664278 1.930553 2.481556 3.076707 35 H 4.909628 2.738041 2.163825 1.091717 2.153292 36 H 8.162191 5.770369 5.884764 4.952556 5.661495 37 H 8.609207 6.547635 6.810479 6.305240 7.047582 38 H 10.073041 8.327183 8.544889 8.268950 8.869987 39 H 8.618429 7.278189 6.937984 7.076282 7.229319 40 H 6.860607 5.149788 4.633889 4.619327 4.804913 41 H 4.035632 3.830583 2.733478 3.865118 3.816591 42 H 5.526365 6.123577 5.431235 6.168405 6.054534 43 H 4.998976 5.062660 4.689747 5.088637 5.344817 44 H 2.720011 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737807 4.183529 46 H 6.080234 4.222731 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884075 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761813 10.288134 6.767202 27 C 4.877259 7.243170 6.561536 10.529915 7.377564 28 C 6.126794 8.530546 7.910203 11.865509 8.754875 29 C 6.576017 8.989351 8.553839 12.909685 9.549053 30 C 5.870178 8.219177 7.962878 12.722579 9.092996 31 C 4.531500 6.861742 6.611894 11.479014 7.764490 32 H 6.786239 7.985499 7.083677 8.881498 7.164884 33 H 5.739794 7.647127 7.230567 11.274424 8.085677 34 H 2.440166 4.189443 3.174842 7.094357 3.780338 35 H 2.120359 4.267170 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742022 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673274 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899687 7.145388 6.290314 9.774554 6.919996 42 H 7.639167 10.054616 9.629359 13.927625 10.618843 43 H 6.510983 8.775598 8.659552 13.611218 9.864638 44 H 3.387405 5.160526 5.010288 9.858601 6.122774 45 H 2.569726 3.956281 3.547288 8.105663 4.479175 46 H 2.769323 4.791364 4.198134 8.597404 5.102155 47 H 2.685116 4.464721 4.392231 9.448135 5.588231 48 H 3.436938 5.698735 5.407190 10.257770 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070642 9.025596 7.924998 6.718397 27 C 8.702109 9.608977 9.365622 8.151574 7.069288 28 C 10.082210 10.990380 10.724507 9.489498 8.430279 29 C 10.838908 11.846032 11.706388 10.526753 9.387003 30 C 10.316531 11.422568 11.444981 10.360288 9.132845 31 C 8.963036 10.091856 10.173764 9.140340 7.882245 32 H 7.933158 8.371730 8.094787 7.336756 6.840973 33 H 9.088266 10.046490 10.107274 9.217202 8.168670 34 H 5.104765 5.995511 5.839044 4.726585 3.538834 35 H 6.797030 8.065431 8.393813 7.543030 6.170839 36 H 2.929249 4.246309 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056075 8.681111 7.414152 6.432765 42 H 11.915616 12.911997 12.743964 11.543897 10.425604 43 H 11.040879 12.198998 12.304975 11.266952 10.007017 44 H 7.076628 8.228827 8.539781 7.771846 6.543380 45 H 5.409871 6.502996 6.797830 6.086172 4.904912 46 H 6.455269 7.445003 7.325348 6.172339 4.940658 47 H 6.782672 7.941598 8.097415 7.135865 5.821783 48 H 7.837338 8.942431 8.944956 7.838043 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612855 6.429512 7.189273 7.200351 33 H 3.166051 3.689827 4.094488 4.083595 3.606106 34 H 3.200410 3.617334 4.999664 5.880579 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308994 8.318831 9.600984 10.029786 9.215798 37 H 8.331428 9.142344 10.508221 11.151010 10.504472 38 H 10.045926 10.630016 12.013171 12.838794 12.368845 39 H 8.148936 8.191547 9.476922 10.606740 10.581662 40 H 5.904833 6.139074 7.477999 8.484404 8.322685 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975773 4.040429 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319635 3.649044 4.727761 5.433465 5.217271 47 H 4.007836 4.724255 5.633811 5.956961 5.404925 48 H 2.671945 3.194769 3.927323 4.236441 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108860 4.161423 0.000000 34 H 4.434558 5.024659 4.982097 0.000000 35 H 2.827981 7.126648 4.779799 3.483583 0.000000 36 H 7.861027 8.796496 8.574218 5.230107 5.211526 37 H 9.129057 8.394269 9.261551 5.632537 6.806435 38 H 11.022702 9.124440 10.880927 7.017711 8.931501 39 H 9.437535 7.383246 9.494026 5.012693 8.081805 40 H 7.130665 6.480337 7.591252 2.756602 5.632987 41 H 3.363420 5.278902 4.253260 3.182828 4.521331 42 H 3.383811 7.967539 4.847939 6.933365 6.052490 43 H 2.132504 7.986094 4.103007 6.554082 4.562788 44 H 2.800210 5.158835 2.677560 3.644837 2.561069 45 H 4.099033 4.602618 3.783848 2.559402 3.028850 46 H 4.242161 7.415416 6.259521 2.653515 3.060121 47 H 4.428736 8.596354 6.840294 3.881579 2.514093 48 H 3.069372 7.887893 5.750517 3.754533 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814958 10.099476 7.351499 5.456589 42 H 11.091052 12.233264 13.909951 11.582870 9.502745 43 H 9.723367 11.145013 13.113407 11.541150 9.239229 44 H 6.056182 7.087185 9.032633 8.286744 6.107796 45 H 4.864744 5.513126 7.318803 6.656038 4.598802 46 H 5.798908 6.885433 8.468958 6.399620 4.061916 47 H 5.351678 6.963049 8.869694 7.555567 5.164557 48 H 6.691896 8.110853 9.929641 8.105693 5.719918 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974887 4.514113 0.000000 45 H 4.571362 7.187004 6.069621 1.770110 0.000000 46 H 3.490853 6.387164 6.050621 4.763284 4.411685 47 H 4.893546 6.870050 5.983100 4.908914 4.829182 48 H 3.557995 5.131486 4.544764 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493693175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000009 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3250 2628. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000039 0.000000708 0.000000269 2 9 0.000000367 0.000001105 0.000000678 3 9 -0.000000390 0.000000401 -0.000000084 4 8 -0.000000164 -0.000000013 -0.000000069 5 7 0.000000661 -0.000000272 0.000000395 6 7 0.000000694 -0.000000472 0.000000199 7 7 0.000001105 -0.000000485 0.000000504 8 7 -0.000000157 -0.000000084 -0.000000095 9 7 -0.000000480 -0.000002131 -0.000001136 10 6 0.000001001 -0.000000825 0.000000340 11 6 0.000000893 -0.000000174 0.000000448 12 6 0.000000479 0.000000197 0.000000408 13 6 0.000000151 0.000000271 0.000000187 14 6 -0.000000197 0.000000620 0.000000165 15 6 -0.000000666 0.000000863 -0.000000077 16 6 -0.000000255 0.000000657 0.000000099 17 6 -0.000000047 0.000000242 0.000000013 18 6 -0.000000181 -0.000000029 -0.000000022 19 6 -0.000000348 -0.000001811 -0.000000919 20 6 -0.000000247 -0.000000491 -0.000000364 21 6 -0.000000086 -0.000000651 -0.000000354 22 6 -0.000000246 -0.000001046 -0.000000493 23 6 -0.000000365 -0.000001349 -0.000000767 24 6 -0.000000490 -0.000001172 -0.000000892 25 6 -0.000000431 -0.000000778 -0.000000580 26 6 0.000000006 0.000000598 0.000000158 27 6 -0.000000213 0.000000394 0.000000056 28 6 -0.000000160 0.000000564 0.000000110 29 6 -0.000000039 0.000000961 0.000000328 30 6 0.000000109 0.000001156 0.000000530 31 6 0.000000191 0.000000927 0.000000523 32 1 0.000001016 -0.000001153 0.000000171 33 1 0.000000948 0.000000195 0.000000614 34 1 -0.000000187 -0.000000119 -0.000000124 35 1 0.000000008 0.000000959 0.000000371 36 1 -0.000000051 0.000000252 0.000000074 37 1 0.000000094 -0.000000496 -0.000000145 38 1 -0.000000035 -0.000001212 -0.000000508 39 1 -0.000000647 -0.000001399 -0.000000959 40 1 -0.000000539 -0.000000661 -0.000000571 41 1 -0.000000328 0.000000099 -0.000000169 42 1 -0.000000067 0.000001105 0.000000383 43 1 0.000000258 0.000001437 0.000000735 44 1 0.000000647 0.000000450 0.000000575 45 1 0.000000515 0.000000034 0.000000312 46 1 -0.000000759 0.000000552 -0.000000257 47 1 -0.000000754 0.000001064 -0.000000064 48 1 -0.000000657 0.000001010 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002131 RMS 0.000000623 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 0.000000049 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= 2.41D-11 DEPred=-8.32D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.85234094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75892777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 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1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.099092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926437 6.673796 2 9 0 -1.988857 10.819393 2.821662 3 9 0 2.368154 9.375481 -0.054389 4 8 0 1.084418 8.418283 4.470440 5 7 0 1.125774 11.197761 5.089111 6 7 0 2.143722 10.918700 5.934794 7 7 0 2.701441 12.623937 4.566422 8 7 0 -0.492434 7.381503 6.490007 9 7 0 3.769469 4.254652 11.989866 10 6 0 3.060350 11.797190 5.582724 11 6 0 1.479458 12.213712 4.284220 12 6 0 -0.101786 10.427971 5.116082 13 6 0 -0.055052 9.191351 4.179924 14 6 0 -1.351269 8.339413 4.374020 15 6 0 -1.369228 7.118138 3.444043 16 6 0 -1.478481 7.879645 5.803462 17 6 0 -2.193901 7.228572 8.034225 18 6 0 -0.874595 7.012631 7.765502 19 6 0 2.985455 4.722406 11.278435 20 6 0 0.120968 6.429659 8.682223 21 6 0 -0.114467 6.371231 10.060156 22 6 0 0.818246 5.809921 10.914097 23 6 0 2.013893 5.301705 10.397122 24 6 0 2.264369 5.361658 9.023622 25 6 0 1.322396 5.922145 8.177878 26 6 0 0.070071 9.649269 2.730203 27 6 0 1.179240 9.294625 1.966535 28 6 0 1.283833 9.733946 0.658679 29 6 0 0.321192 10.524497 0.058035 30 6 0 -0.790609 10.885534 0.808419 31 6 0 -0.892533 10.445716 2.114771 32 1 0 4.019136 11.848629 6.079500 33 1 0 0.823889 12.619169 3.527225 34 1 0 0.912124 7.972876 5.323132 35 1 0 -2.207683 8.975049 4.140850 36 1 0 -2.744171 7.002753 8.934830 37 1 0 -1.027535 6.782004 10.475306 38 1 0 0.628925 5.770741 11.980349 39 1 0 3.191596 4.967417 8.624406 40 1 0 1.511103 5.963241 7.112417 41 1 0 1.954124 8.677051 2.399303 42 1 0 0.441631 10.846924 -0.968930 43 1 0 -1.578964 11.502556 0.394458 44 1 0 -0.929819 11.080983 4.841709 45 1 0 -0.239770 10.104724 6.147098 46 1 0 -0.487245 6.499177 3.616933 47 1 0 -2.260339 6.514490 3.627480 48 1 0 -1.377475 7.428139 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918006 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647684 4.234243 4.799821 0.000000 5 N 5.482226 3.871100 5.596409 2.847799 0.000000 6 N 5.977718 5.174906 6.188877 3.085213 1.352505 7 N 7.665835 5.319724 5.658219 4.506828 2.188586 8 N 2.551354 5.245486 7.415390 2.764059 4.375492 9 N 9.341984 12.661362 13.162470 9.004836 10.139837 10 C 7.255094 5.837298 6.174209 4.069213 2.084599 11 C 6.630300 4.014026 5.260119 3.820473 1.343540 12 C 4.117947 2.996433 5.825985 2.421317 1.449209 13 C 4.045216 2.869669 4.882134 1.407275 2.499330 14 C 2.847136 2.994434 5.875232 2.438871 3.849318 15 C 3.697731 3.804023 5.594876 2.960447 5.057135 16 C 1.734535 4.218262 7.165789 2.938627 4.278123 17 C 1.718370 6.332997 9.531382 4.986316 5.953856 18 C 2.540022 6.338341 8.789151 4.083016 5.355358 19 C 8.187359 11.551366 12.266420 7.976355 9.148572 20 C 3.984786 7.620191 9.489789 4.756257 6.054328 21 C 4.699644 8.700303 10.839416 6.072287 7.038812 22 C 6.072253 9.922809 11.637144 6.956660 7.940646 23 C 6.758154 10.190902 11.222977 6.760365 7.982932 24 C 6.291546 9.291992 9.926320 5.609519 7.129998 25 C 4.977344 7.977248 8.988289 4.475760 6.116475 26 C 5.273669 2.369966 3.620786 2.360646 3.012770 27 C 6.427592 3.618425 2.346101 2.654526 3.657221 28 C 7.590324 4.070281 1.346371 4.037358 4.668668 29 C 7.836052 3.613990 2.350091 4.948532 5.139296 30 C 6.924171 2.343784 3.605895 4.797234 4.700461 31 C 5.610809 1.356928 4.059894 3.683476 3.672306 32 H 8.043536 6.911499 6.816656 4.792590 3.126666 33 H 6.810137 3.412997 5.072891 4.313348 2.133313 34 H 4.118314 4.772390 5.745003 0.977321 3.240416 35 H 2.847628 2.278102 6.220824 3.355078 4.117230 36 H 2.453610 7.246244 10.609983 6.049181 6.882159 37 H 4.423349 8.706487 11.363595 6.572379 7.290181 38 H 6.768853 10.780687 12.682822 7.975944 8.785702 39 H 7.115207 9.734195 9.768857 5.796905 7.455409 40 H 4.919322 7.364952 7.983797 3.631712 5.625162 41 H 6.569765 4.507229 2.584536 2.261186 3.778255 42 H 8.867652 4.502956 2.590950 5.991512 6.106636 43 H 7.360460 2.554612 4.506179 5.763677 5.426626 44 H 4.183691 2.295774 6.144683 3.359309 2.073719 45 H 3.538495 3.824733 6.766942 2.721900 2.044206 46 H 4.193565 4.642367 5.468549 2.623274 5.181297 47 H 3.433490 4.388079 6.569959 3.939849 5.961137 48 H 4.592871 3.471894 4.882125 3.367062 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446273 6.433049 0.000000 9 N 9.149671 11.238021 7.628201 0.000000 10 C 1.317537 1.358380 5.739662 9.921904 0.000000 11 C 2.200613 1.319532 5.666048 11.312284 2.087780 12 C 2.439961 3.603120 3.364706 10.017254 3.477301 13 C 3.301198 4.419308 2.967041 9.999656 4.296973 14 C 4.615593 5.900731 2.476407 10.045314 5.734071 15 C 5.743599 6.938581 3.180570 10.374818 6.788862 16 C 4.730059 6.442850 1.300684 8.885558 5.999739 17 C 6.069566 8.068457 2.302822 7.749391 7.381686 18 C 5.264894 7.383014 1.381667 6.857042 6.568129 19 C 8.225393 10.371402 6.488109 1.157412 9.082912 20 C 5.638386 7.871959 2.467404 5.383559 6.859829 21 C 6.541981 8.786739 3.729541 4.825831 7.718024 22 C 7.256030 9.501064 4.874457 3.505118 8.324539 23 C 7.174947 9.385354 5.086529 2.591370 8.152596 24 C 6.358942 8.532195 4.254285 3.505622 7.340942 25 C 5.538192 7.736820 2.876150 4.827002 6.653680 26 C 4.022547 4.375438 4.426657 11.337053 4.657490 27 C 4.394874 4.490081 5.188094 11.514241 4.783119 28 C 5.475439 5.062817 6.534025 12.829529 5.626651 29 C 6.165493 5.513509 7.204905 13.912949 6.296422 30 C 5.906870 5.416553 6.681884 13.776344 6.201209 31 C 4.902564 4.865377 5.356507 12.553128 5.429408 32 H 2.098305 2.151006 6.362231 9.626174 1.081065 33 H 3.229541 2.145963 6.159864 12.257971 3.146822 34 H 3.250976 5.040500 1.919401 8.150763 4.394046 35 H 5.092223 6.131476 3.316626 10.936888 6.147817 36 H 6.944520 8.963000 3.345285 7.701480 8.241098 37 H 6.912697 9.107598 4.065506 5.629621 8.111735 38 H 8.083616 10.306694 5.830597 3.487353 9.119184 39 H 6.614366 8.679273 4.894440 3.488307 7.477624 40 H 5.132600 7.229375 2.532395 5.639946 6.226964 41 H 4.190541 4.564296 4.939428 10.715968 4.592731 42 H 7.110813 6.237358 8.277521 14.915191 7.119331 43 H 6.700343 6.081500 7.437697 14.683028 6.966215 44 H 3.266164 3.955065 4.073615 10.944324 4.121105 45 H 2.527581 4.182785 2.756331 9.188866 3.751500 46 H 5.641512 6.970074 3.005508 9.657303 6.672234 47 H 6.642026 7.926299 3.474372 10.554380 7.748524 48 H 6.090412 6.952465 4.187071 11.338854 6.994755 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391204 1.551710 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897948 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976869 2.526380 1.506942 2.481671 17 C 7.239319 4.809227 4.825227 3.916772 4.664982 18 C 6.686714 4.391038 4.274908 3.672835 4.350955 19 C 10.358897 8.947577 8.922164 8.919690 9.277958 20 C 7.392104 5.362228 5.284754 4.937131 5.489374 21 C 8.368789 6.395402 6.521789 6.142928 6.775341 22 C 9.241267 7.469259 7.585895 7.340146 7.892921 23 C 9.242783 7.657943 7.619936 7.538550 7.942937 24 C 8.368313 6.821664 6.596034 6.599899 6.886215 25 C 7.400612 5.630751 5.344969 5.240325 5.575342 26 C 3.313263 2.515617 1.525463 2.537334 2.997961 27 C 3.739367 3.584012 2.536381 3.621034 3.662623 28 C 4.396823 4.719115 3.806072 4.763638 4.651820 29 C 4.696346 5.076619 4.348426 5.118540 5.091743 30 C 4.358721 4.386319 3.844262 4.417078 4.634068 31 C 3.668605 3.103782 2.557277 3.122684 3.614827 32 H 3.131499 4.464128 5.221927 6.638111 7.639218 33 H 1.080373 2.860539 3.598401 4.874903 5.922670 34 H 4.402942 2.664278 1.930553 2.481555 3.076707 35 H 4.909634 2.738040 2.163824 1.091717 2.153292 36 H 8.162188 5.770369 5.884764 4.952557 5.661495 37 H 8.609182 6.547623 6.810470 6.305237 7.047581 38 H 10.073018 8.327179 8.544883 8.268947 8.869985 39 H 8.618436 7.278211 6.937994 7.076282 7.229307 40 H 6.860619 5.149814 4.633902 4.619328 4.804900 41 H 4.035615 3.830584 2.733478 3.865118 3.816590 42 H 5.526371 6.123576 5.431235 6.168405 6.054534 43 H 4.998993 5.062659 4.689748 5.088637 5.344818 44 H 2.720016 1.089653 2.184923 2.812927 4.225008 45 H 3.297559 1.089277 2.176728 2.737802 4.183525 46 H 6.080223 4.222731 2.784161 2.169376 1.091283 47 H 6.848249 4.710692 3.511989 2.171191 1.091842 48 H 5.884074 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761813 10.288135 6.767202 27 C 4.877259 7.243170 6.561536 10.529913 7.377563 28 C 6.126794 8.530546 7.910202 11.865507 8.754874 29 C 6.576017 8.989351 8.553839 12.909684 9.549053 30 C 5.870178 8.219177 7.962879 12.722580 9.092997 31 C 4.531500 6.861743 6.611895 11.479016 7.764491 32 H 6.786223 7.985468 7.083649 8.881468 7.164853 33 H 5.739795 7.647133 7.230567 11.274417 8.085675 34 H 2.440164 4.189440 3.174840 7.094356 3.780336 35 H 2.120360 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820196 2.742026 2.723897 4.581599 2.158321 38 H 6.858759 5.066114 4.644115 2.673000 3.401445 39 H 6.184530 5.870665 4.631904 2.673275 3.401507 40 H 3.784651 4.022170 2.686875 4.590108 2.148096 41 H 4.899687 7.145387 6.290313 9.774551 6.919994 42 H 7.639167 10.054616 9.629359 13.927624 10.618842 43 H 6.510983 8.775599 8.659552 13.611220 9.864639 44 H 3.387412 5.160536 5.010299 9.858616 6.122787 45 H 2.569721 3.956277 3.547291 8.105680 4.479185 46 H 2.769324 4.791364 4.198131 8.597394 5.102149 47 H 2.685116 4.464721 4.392227 9.448124 5.588224 48 H 3.436938 5.698735 5.407188 10.257763 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031674 9.070638 9.025597 7.925003 6.718402 27 C 8.702103 9.608972 9.365620 8.151577 7.069292 28 C 10.082205 10.990375 10.724505 9.489500 8.430282 29 C 10.838904 11.846028 11.706388 10.526756 9.387007 30 C 10.316527 11.422565 11.444981 10.360292 9.132849 31 C 8.963033 10.091853 10.173765 9.140345 7.882250 32 H 7.933107 8.371679 8.094756 7.336747 6.840965 33 H 9.088257 10.046480 10.107268 9.217203 8.168672 34 H 5.104757 5.995504 5.839042 4.726589 3.538840 35 H 6.797029 8.065430 8.393813 7.543031 6.170841 36 H 2.929252 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263446 9.056069 8.681108 7.414155 6.432769 42 H 11.915612 12.911993 12.743963 11.543899 10.425607 43 H 11.040877 12.198996 12.304977 11.266956 10.007022 44 H 7.076634 8.228835 8.539795 7.771867 6.543401 45 H 5.409870 6.503000 6.797845 6.086196 4.904936 46 H 6.455266 7.444998 7.325339 6.172327 4.940646 47 H 6.782670 7.941593 8.097404 7.135850 5.821768 48 H 7.837335 8.942428 8.944949 7.838035 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625842 5.612881 6.429546 7.189309 7.200382 33 H 3.166037 3.689800 4.094461 4.083581 3.606106 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046323 4.094283 36 H 7.308994 8.318831 9.600984 10.029786 9.215799 37 H 8.331420 9.142335 10.508213 11.151002 10.504465 38 H 10.045920 10.630008 12.013164 12.838788 12.368840 39 H 8.148944 8.191553 9.476928 10.606747 10.581669 40 H 5.904843 6.139083 7.478007 8.484412 8.322694 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988211 4.920620 4.975765 4.040422 45 H 3.461014 4.488536 5.708028 6.129240 5.423521 46 H 3.319634 3.649043 4.727760 5.433464 5.217270 47 H 4.007836 4.724255 5.633811 5.956962 5.404927 48 H 2.671946 3.194770 3.927324 4.236442 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466200 0.000000 33 H 3.108863 4.161424 0.000000 34 H 4.434559 5.024647 4.982079 0.000000 35 H 2.827981 7.126647 4.779809 3.483582 0.000000 36 H 7.861027 8.796461 8.574226 5.230104 5.211527 37 H 9.129050 8.394205 9.261538 5.632526 6.806433 38 H 11.022697 9.124378 10.880914 7.017702 8.931499 39 H 9.437543 7.383255 9.494030 5.012702 8.081807 40 H 7.130674 6.480350 7.591261 2.756619 5.632989 41 H 3.363420 5.278924 4.253226 3.182830 4.521330 42 H 3.383811 7.967580 4.847926 6.933366 6.052490 43 H 2.132504 7.986125 4.103018 6.554082 4.562788 44 H 2.800204 5.158834 2.677569 3.644839 2.561073 45 H 4.099029 4.602614 3.783852 2.559406 3.028841 46 H 4.242160 7.415413 6.259507 2.653515 3.060121 47 H 4.428738 8.596351 6.840293 3.881578 2.514094 48 H 3.069373 7.887902 5.750511 3.754534 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317032 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744379 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814949 10.099468 7.351505 5.456599 42 H 11.091052 12.233256 13.909944 11.582875 9.502752 43 H 9.723368 11.145007 13.113403 11.541158 9.239237 44 H 6.056192 7.087184 9.032637 8.286770 6.107823 45 H 4.864740 5.513114 7.318802 6.656069 4.598835 46 H 5.798908 6.885433 8.468955 6.399605 4.061900 47 H 5.351678 6.963052 8.869692 7.555547 5.164536 48 H 6.691896 8.110852 9.929638 8.105682 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974879 4.514106 0.000000 45 H 4.571367 7.187004 6.069616 1.770110 0.000000 46 H 3.490851 6.387163 6.050620 4.763286 4.411684 47 H 4.893545 6.870051 5.983101 4.908919 4.829177 48 H 3.557996 5.131487 4.544764 4.417728 4.745067 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494269317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2279 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000096 0.000000746 0.000000290 2 9 0.000000361 0.000001140 0.000000656 3 9 -0.000000342 0.000000383 -0.000000100 4 8 -0.000000140 -0.000000087 -0.000000188 5 7 0.000000715 -0.000000085 0.000000264 6 7 0.000000874 -0.000000763 0.000000221 7 7 0.000001055 -0.000000551 0.000000442 8 7 -0.000000245 0.000000209 -0.000000028 9 7 -0.000000408 -0.000002151 -0.000001088 10 6 0.000000875 -0.000000789 0.000000181 11 6 0.000000891 0.000000076 0.000000692 12 6 0.000000439 0.000000082 0.000000414 13 6 0.000000045 0.000000430 0.000000182 14 6 -0.000000176 0.000000681 0.000000153 15 6 -0.000000607 0.000000878 -0.000000006 16 6 -0.000000055 0.000000216 0.000000058 17 6 -0.000000100 0.000000317 0.000000063 18 6 -0.000000162 -0.000000141 -0.000000270 19 6 -0.000000656 -0.000001651 -0.000001172 20 6 -0.000000233 -0.000000494 -0.000000349 21 6 -0.000000098 -0.000000746 -0.000000292 22 6 0.000000020 -0.000001221 -0.000000588 23 6 -0.000000317 -0.000001369 -0.000000698 24 6 -0.000000502 -0.000001147 -0.000000587 25 6 -0.000000345 -0.000000741 -0.000000566 26 6 -0.000000023 0.000000533 0.000000281 27 6 -0.000000125 0.000000358 -0.000000002 28 6 -0.000000269 0.000000592 0.000000155 29 6 -0.000000051 0.000000960 0.000000353 30 6 0.000000198 0.000001132 0.000000551 31 6 0.000000139 0.000000952 0.000000464 32 1 0.000001005 -0.000001165 0.000000140 33 1 0.000000917 0.000000223 0.000000706 34 1 -0.000000174 -0.000000169 -0.000000188 35 1 -0.000000045 0.000000980 0.000000353 36 1 -0.000000034 0.000000281 0.000000090 37 1 0.000000036 -0.000000530 -0.000000156 38 1 -0.000000067 -0.000001263 -0.000000547 39 1 -0.000000659 -0.000001320 -0.000000948 40 1 -0.000000536 -0.000000585 -0.000000582 41 1 -0.000000286 0.000000063 -0.000000154 42 1 -0.000000069 0.000001106 0.000000417 43 1 0.000000283 0.000001440 0.000000755 44 1 0.000000680 0.000000477 0.000000583 45 1 0.000000524 0.000000070 0.000000384 46 1 -0.000000788 0.000000552 -0.000000264 47 1 -0.000000789 0.000001050 -0.000000064 48 1 -0.000000658 0.000001040 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002151 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000088 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= -3.23D-11 DEPred=-1.10D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.83162288D-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= 2.75892777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85725 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 -0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 -0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 0.00000 0.00000 -0.00001 -0.00001 1.27169 D6 -0.83568 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93454 0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.569268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926431 6.673792 2 9 0 -1.988843 10.819405 2.821678 3 9 0 2.368148 9.375478 -0.054393 4 8 0 1.084419 8.418262 4.470432 5 7 0 1.125786 11.197755 5.089100 6 7 0 2.143765 10.918679 5.934739 7 7 0 2.701423 12.623959 4.566396 8 7 0 -0.492435 7.381499 6.490009 9 7 0 3.769461 4.254668 11.989886 10 6 0 3.060374 11.797186 5.582662 11 6 0 1.479432 12.213734 4.284226 12 6 0 -0.101768 10.427956 5.116090 13 6 0 -0.055046 9.191341 4.179925 14 6 0 -1.351269 8.339411 4.374021 15 6 0 -1.369237 7.118140 3.444039 16 6 0 -1.478481 7.879639 5.803462 17 6 0 -2.193906 7.228566 8.034223 18 6 0 -0.874599 7.012625 7.765503 19 6 0 2.985448 4.722418 11.278452 20 6 0 0.120963 6.429656 8.682228 21 6 0 -0.114491 6.371199 10.060156 22 6 0 0.818222 5.809894 10.914101 23 6 0 2.013886 5.301711 10.397134 24 6 0 2.264381 5.361692 9.023639 25 6 0 1.322408 5.922175 8.177891 26 6 0 0.070075 9.649266 2.730206 27 6 0 1.179240 9.294619 1.966534 28 6 0 1.283832 9.733946 0.658680 29 6 0 0.321195 10.524506 0.058042 30 6 0 -0.790601 10.885547 0.808431 31 6 0 -0.892525 10.445723 2.114782 32 1 0 4.019177 11.848618 6.079405 33 1 0 0.823833 12.619208 3.527267 34 1 0 0.912127 7.972856 5.323124 35 1 0 -2.207679 8.975053 4.140855 36 1 0 -2.744177 7.002749 8.934827 37 1 0 -1.027572 6.781945 10.475301 38 1 0 0.628886 5.770691 11.980350 39 1 0 3.191622 4.967477 8.624430 40 1 0 1.511130 5.963292 7.112434 41 1 0 1.954121 8.677038 2.399296 42 1 0 0.441632 10.846938 -0.968921 43 1 0 -1.578953 11.502577 0.394476 44 1 0 -0.929809 11.080965 4.841734 45 1 0 -0.239734 10.104704 6.147108 46 1 0 -0.487259 6.499170 3.616927 47 1 0 -2.260353 6.514499 3.627475 48 1 0 -1.377481 7.428144 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918005 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647687 4.234244 4.799819 0.000000 5 N 5.482239 3.871081 5.596399 2.847814 0.000000 6 N 5.977755 5.174887 6.188823 3.085206 1.352506 7 N 7.665847 5.319685 5.658215 4.506861 2.188586 8 N 2.551354 5.245483 7.415395 2.764062 4.375499 9 N 9.341984 12.661353 13.162485 9.004840 10.139838 10 C 7.255125 5.837267 6.174159 4.069224 2.084599 11 C 6.630298 4.013993 5.260146 3.820512 1.343540 12 C 4.117951 2.996433 5.825985 2.421319 1.449209 13 C 4.045219 2.869669 4.882134 1.407276 2.499332 14 C 2.847135 2.994435 5.875232 2.438870 3.849320 15 C 3.697726 3.804026 5.594877 2.960443 5.057136 16 C 1.734535 4.218261 7.165791 2.938629 4.278132 17 C 1.718370 6.332994 9.531384 4.986321 5.953870 18 C 2.540023 6.338337 8.789156 4.083021 5.355370 19 C 8.187360 11.551358 12.266434 7.976360 9.148575 20 C 3.984787 7.620185 9.489797 4.756262 6.054338 21 C 4.699642 8.700305 10.839432 6.072304 7.038844 22 C 6.072252 9.922809 11.637161 6.956675 7.940673 23 C 6.758155 10.190895 11.222990 6.760370 7.982938 24 C 6.291549 9.291979 9.926324 5.609512 7.129981 25 C 4.977347 7.977235 8.988291 4.475751 6.116457 26 C 5.273669 2.369966 3.620786 2.360645 3.012760 27 C 6.427592 3.618425 2.346101 2.654524 3.657213 28 C 7.590323 4.070281 1.346371 4.037356 4.668655 29 C 7.836051 3.613990 2.350091 4.948531 5.139278 30 C 6.924168 2.343784 3.605895 4.797233 4.700440 31 C 5.610807 1.356928 4.059894 3.683476 3.672288 32 H 8.043579 6.911467 6.816583 4.792593 3.126666 33 H 6.810117 3.412959 5.072966 4.313399 2.133313 34 H 4.118320 4.772390 5.745001 0.977321 3.240431 35 H 2.847627 2.278102 6.220823 3.355077 4.117227 36 H 2.453610 7.246239 10.609985 6.049186 6.882173 37 H 4.423346 8.706496 11.363617 6.572404 7.290232 38 H 6.768850 10.780691 12.682845 7.975965 8.785742 39 H 7.115211 9.734177 9.768856 5.796889 7.455374 40 H 4.919327 7.364933 7.983789 3.631685 5.625120 41 H 6.569767 4.507230 2.584536 2.261184 3.778254 42 H 8.867650 4.502956 2.590950 5.991511 6.106616 43 H 7.360457 2.554612 4.506179 5.763676 5.426603 44 H 4.183676 2.295777 6.144695 3.359311 2.073717 45 H 3.538514 3.824744 6.766937 2.721894 2.044208 46 H 4.193559 4.642371 5.468555 2.623271 5.181304 47 H 3.433483 4.388080 6.569960 3.939846 5.961139 48 H 4.592867 3.471899 4.882123 3.367055 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446293 6.433071 0.000000 9 N 9.149684 11.238057 7.628202 0.000000 10 C 1.317537 1.358380 5.739688 9.921940 0.000000 11 C 2.200613 1.319532 5.666059 11.312300 2.087780 12 C 2.439962 3.603120 3.364695 10.017233 3.477301 13 C 3.301187 4.419315 2.967039 9.999653 4.296968 14 C 4.615596 5.900734 2.476408 10.045317 5.734074 15 C 5.743594 6.938588 3.180577 10.374833 6.788861 16 C 4.730081 6.442864 1.300684 8.885558 5.999761 17 C 6.069609 8.068478 2.302822 7.749392 7.381727 18 C 5.264929 7.383040 1.381667 6.857042 6.568168 19 C 8.225409 10.371438 6.488110 1.157412 9.082950 20 C 5.638417 7.871990 2.467405 5.383559 6.859870 21 C 6.542045 8.786795 3.729544 4.825830 7.718099 22 C 7.256087 9.501120 4.874460 3.505117 8.324611 23 C 7.174969 9.385389 5.086531 2.591370 8.152636 24 C 6.358927 8.532206 4.254285 3.505622 7.340947 25 C 5.538178 7.736827 2.876148 4.827002 6.653683 26 C 4.022516 4.375429 4.426658 11.337054 4.657462 27 C 4.394831 4.490082 5.188097 11.514249 4.783084 28 C 5.475389 5.062804 6.534028 12.829538 5.626603 29 C 6.165445 5.513478 7.204907 13.912954 6.296367 30 C 5.906830 5.416513 6.681884 13.776343 6.201159 31 C 4.902532 4.865346 5.356506 12.553125 5.429370 32 H 2.098305 2.151006 6.362263 9.626225 1.081065 33 H 3.229542 2.145963 6.159869 12.257983 3.146821 34 H 3.250982 5.040534 1.919405 8.150765 4.394067 35 H 5.092226 6.131466 3.316625 10.936888 6.147814 36 H 6.944567 8.963021 3.345285 7.701481 8.241144 37 H 6.912789 9.107672 4.065512 5.629620 8.111834 38 H 8.083690 10.306765 5.830601 3.487353 9.119275 39 H 6.614321 8.679265 4.894438 3.488307 7.477599 40 H 5.132548 7.229356 2.532390 5.639946 6.226931 41 H 4.190499 4.564315 4.939432 10.715980 4.592705 42 H 7.110762 6.237323 8.277523 14.915198 7.119271 43 H 6.700305 6.081450 7.437696 14.683025 6.966163 44 H 3.266169 3.955058 4.073593 10.944293 4.121105 45 H 2.527592 4.182786 2.756317 9.188831 3.751507 46 H 5.641507 6.970095 3.005516 9.657322 6.672240 47 H 6.642028 7.926304 3.474381 10.554402 7.748527 48 H 6.090395 6.952462 4.187076 11.338869 6.994740 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391218 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897958 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976867 2.526381 1.506942 2.481671 17 C 7.239322 4.809224 4.825228 3.916771 4.664982 18 C 6.686724 4.391030 4.274908 3.672836 4.350960 19 C 10.358914 8.947557 8.922161 8.919693 9.277973 20 C 7.392118 5.362215 5.284753 4.937132 5.489383 21 C 8.368821 6.395407 6.521798 6.142932 6.775346 22 C 9.241299 7.469258 7.585902 7.340150 7.892928 23 C 9.242800 7.657925 7.619934 7.538553 7.942951 24 C 8.368312 6.821630 6.596023 6.599900 6.886234 25 C 7.400608 5.630717 5.344956 5.240325 5.575360 26 C 3.313271 2.515617 1.525462 2.537334 2.997962 27 C 3.739391 3.584012 2.536381 3.621034 3.662624 28 C 4.396839 4.719115 3.806072 4.763637 4.651822 29 C 4.696343 5.076620 4.348426 5.118540 5.091745 30 C 4.358702 4.386320 3.844262 4.417079 4.634070 31 C 3.668588 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221919 6.638114 7.639214 33 H 1.080374 2.860538 3.598424 4.874906 5.922688 34 H 4.402975 2.664276 1.930553 2.481556 3.076706 35 H 4.909623 2.738041 2.163825 1.091717 2.153292 36 H 8.162189 5.770366 5.884764 4.952556 5.661495 37 H 8.609228 6.547645 6.810488 6.305243 7.047581 38 H 10.073060 8.327187 8.544895 8.268952 8.869989 39 H 8.618421 7.278166 6.937975 7.076282 7.229331 40 H 6.860596 5.149763 4.633877 4.619326 4.804925 41 H 4.035655 3.830584 2.733478 3.865118 3.816591 42 H 5.526366 6.123577 5.431235 6.168405 6.054536 43 H 4.998962 5.062660 4.689747 5.088637 5.344820 44 H 2.720004 1.089653 2.184921 2.812917 4.225001 45 H 3.297555 1.089277 2.176729 2.737810 4.183530 46 H 6.080247 4.222731 2.784162 2.169376 1.091283 47 H 6.848255 4.710691 3.511989 2.171191 1.091842 48 H 5.884081 4.244453 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716496 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933607 3.763201 2.452099 2.418957 25 C 4.161077 3.753900 2.487165 3.717337 1.398343 26 C 3.869690 6.254438 5.761814 10.288136 6.767203 27 C 4.877260 7.243172 6.561539 10.529921 7.377568 28 C 6.126794 8.530547 7.910205 11.865516 8.754880 29 C 6.576017 8.989350 8.553841 12.909689 9.549056 30 C 5.870178 8.219175 7.962878 12.722580 9.092996 31 C 4.531500 6.861740 6.611893 11.479014 7.764490 32 H 6.786250 7.985524 7.083700 8.881521 7.164908 33 H 5.739792 7.647118 7.230566 11.274428 8.085678 34 H 2.440168 4.189447 3.174846 7.094359 3.780341 35 H 2.120359 4.267169 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820200 2.742018 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644115 2.672999 3.401445 39 H 6.184530 5.870670 4.631904 2.673274 3.401507 40 H 3.784649 4.022177 2.686877 4.590108 2.148096 41 H 4.899689 7.145391 6.290319 9.774563 6.920002 42 H 7.639167 10.054615 9.629361 13.927631 10.618846 43 H 6.510983 8.775595 8.659550 13.611218 9.864637 44 H 3.387396 5.160514 5.010276 9.858585 6.122760 45 H 2.569728 3.956281 3.547282 8.105646 4.479164 46 H 2.769323 4.791364 4.198137 8.597412 5.102160 47 H 2.685117 4.464722 4.392235 9.448145 5.588237 48 H 3.436938 5.698736 5.407192 10.257777 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397438 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070647 9.025598 7.924996 6.718394 27 C 8.702117 9.608986 9.365627 8.151575 7.069288 28 C 10.082218 10.990389 10.724513 9.489501 8.430280 29 C 10.838915 11.846039 11.706393 10.526754 9.387003 30 C 10.316534 11.422571 11.444982 10.360286 9.132842 31 C 8.963038 10.091858 10.173763 9.140336 7.882240 32 H 7.933203 8.371773 8.094812 7.336759 6.840975 33 H 9.088272 10.046497 10.107278 9.217202 8.168667 34 H 5.104774 5.995519 5.839047 4.726582 3.538830 35 H 6.797031 8.065431 8.393813 7.543029 6.170838 36 H 2.929244 4.246307 5.260327 5.271301 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403716 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263464 9.056086 8.681119 7.414156 6.432768 42 H 11.915623 12.912004 12.743969 11.543899 10.425605 43 H 11.040881 12.199000 12.304975 11.266949 10.007014 44 H 7.076621 8.228818 8.539766 7.771825 6.543359 45 H 5.409870 6.502991 6.797814 6.086147 4.904887 46 H 6.455271 7.445007 7.325356 6.172350 4.940669 47 H 6.782673 7.941601 8.097424 7.135879 5.821797 48 H 7.837340 8.942435 8.944962 7.838052 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625806 5.612831 6.429480 7.189239 7.200323 33 H 3.166072 3.689864 4.094524 4.083619 3.606112 34 H 3.200410 3.617334 4.999665 5.880579 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094281 36 H 7.308993 8.318833 9.600985 10.029785 9.215795 37 H 8.331437 9.142355 10.508232 11.151019 10.504478 38 H 10.045933 10.630027 12.013183 12.838803 12.368850 39 H 8.148930 8.191545 9.476922 10.606739 10.581657 40 H 5.904825 6.139069 7.477996 8.484401 8.322680 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740088 3.988220 4.920631 4.975778 4.040433 45 H 3.461014 4.488532 5.708025 6.129241 5.423526 46 H 3.319638 3.649048 4.727765 5.433470 5.217276 47 H 4.007836 4.724255 5.633811 5.956962 5.404927 48 H 2.671945 3.194768 3.927323 4.236443 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466156 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434558 5.024665 4.982117 0.000000 35 H 2.827980 7.126646 4.779792 3.483583 0.000000 36 H 7.861024 8.796524 8.574206 5.230111 5.211524 37 H 9.129063 8.394329 9.261561 5.632550 6.806437 38 H 11.022706 9.124496 10.880937 7.017721 8.931502 39 H 9.437529 7.383231 9.494022 5.012685 8.081804 40 H 7.130657 6.480317 7.591245 2.756588 5.632986 41 H 3.363420 5.278881 4.253302 3.182829 4.521330 42 H 3.383811 7.967503 4.847962 6.933365 6.052488 43 H 2.132504 7.986065 4.103002 6.554082 4.562786 44 H 2.800213 5.158836 2.677550 3.644834 2.561064 45 H 4.099034 4.602624 3.783843 2.559396 3.028856 46 H 4.242165 7.415414 6.259541 2.653514 3.060121 47 H 4.428737 8.596353 6.840300 3.881580 2.514093 48 H 3.069376 7.887882 5.750531 3.754531 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282705 4.951729 4.298252 0.000000 40 H 4.744390 4.292328 4.950966 2.470188 0.000000 41 H 8.221340 8.814972 10.099490 7.351499 5.456586 42 H 11.091050 12.233272 13.909959 11.582870 9.502743 43 H 9.723363 11.145017 13.113410 11.541146 9.239223 44 H 6.056169 7.087186 9.032629 8.286719 6.107769 45 H 4.864744 5.513136 7.318803 6.656006 4.598769 46 H 5.798908 6.885433 8.468961 6.399635 4.061931 47 H 5.351679 6.963045 8.869694 7.555585 5.164577 48 H 6.691896 8.110853 9.929643 8.105703 5.719929 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478999 5.974892 4.514116 0.000000 45 H 4.571359 7.187005 6.069623 1.770110 0.000000 46 H 3.490856 6.387169 6.050625 4.763281 4.411684 47 H 4.893546 6.870051 5.983101 4.908909 4.829185 48 H 3.557993 5.131488 4.544768 4.417725 4.745072 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493192337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2355 1319. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000036 0.000000655 0.000000235 2 9 0.000000299 0.000001119 0.000000695 3 9 -0.000000464 0.000000415 -0.000000028 4 8 -0.000000190 0.000000038 -0.000000067 5 7 0.000000644 -0.000000306 0.000000614 6 7 0.000000617 -0.000000489 0.000000062 7 7 0.000001064 -0.000000437 0.000000653 8 7 -0.000000107 -0.000000180 -0.000000161 9 7 -0.000000448 -0.000002156 -0.000001127 10 6 0.000001119 -0.000000743 0.000000272 11 6 0.000000920 -0.000000306 0.000000269 12 6 0.000000552 0.000000436 0.000000390 13 6 0.000000140 0.000000142 0.000000244 14 6 -0.000000183 0.000000628 0.000000110 15 6 -0.000000678 0.000000773 -0.000000122 16 6 -0.000000328 0.000000805 0.000000181 17 6 -0.000000027 0.000000205 0.000000065 18 6 -0.000000175 0.000000063 -0.000000028 19 6 -0.000000390 -0.000001777 -0.000000948 20 6 -0.000000246 -0.000000516 -0.000000394 21 6 -0.000000093 -0.000000661 -0.000000298 22 6 -0.000000304 -0.000001013 -0.000000479 23 6 -0.000000292 -0.000001386 -0.000000747 24 6 -0.000000488 -0.000001188 -0.000000916 25 6 -0.000000464 -0.000000768 -0.000000579 26 6 0.000000060 0.000000582 0.000000149 27 6 -0.000000264 0.000000393 0.000000104 28 6 -0.000000066 0.000000567 -0.000000025 29 6 -0.000000050 0.000000946 0.000000392 30 6 0.000000078 0.000001164 0.000000545 31 6 0.000000235 0.000000912 0.000000435 32 1 0.000001021 -0.000001163 0.000000203 33 1 0.000000952 0.000000196 0.000000637 34 1 -0.000000176 -0.000000087 -0.000000130 35 1 0.000000006 0.000000931 0.000000394 36 1 -0.000000060 0.000000227 0.000000061 37 1 0.000000096 -0.000000490 -0.000000155 38 1 -0.000000044 -0.000001219 -0.000000512 39 1 -0.000000640 -0.000001389 -0.000000964 40 1 -0.000000532 -0.000000648 -0.000000583 41 1 -0.000000321 0.000000091 -0.000000144 42 1 -0.000000058 0.000001105 0.000000376 43 1 0.000000262 0.000001437 0.000000737 44 1 0.000000647 0.000000427 0.000000632 45 1 0.000000524 0.000000003 0.000000278 46 1 -0.000000774 0.000000570 -0.000000266 47 1 -0.000000753 0.000001075 -0.000000060 48 1 -0.000000656 0.000001014 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000053 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= 1.82D-12 DEPred=-4.57D-11 R=-3.98D-02 Trust test=-3.98D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.57848183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75892776D-03 Quartic linear search produced a step of -0.59450. 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 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 -0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 -0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85725 -0.00000 -0.00000 0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 -0.00000 -0.00000 -0.00000 1.89643 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.006612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978133 7.926419 6.673787 2 9 0 -1.988854 10.819403 2.821671 3 9 0 2.368143 9.375481 -0.054397 4 8 0 1.084416 8.418273 4.470431 5 7 0 1.125784 11.197750 5.089112 6 7 0 2.143739 10.918678 5.934783 7 7 0 2.701451 12.623927 4.566423 8 7 0 -0.492434 7.381504 6.490006 9 7 0 3.769471 4.254682 11.989880 10 6 0 3.060367 11.797168 5.582714 11 6 0 1.479464 12.213708 4.284228 12 6 0 -0.101778 10.427964 5.116085 13 6 0 -0.055051 9.191347 4.179922 14 6 0 -1.351271 8.339413 4.374018 15 6 0 -1.369236 7.118141 3.444037 16 6 0 -1.478482 7.879640 5.803459 17 6 0 -2.193906 7.228556 8.034218 18 6 0 -0.874598 7.012626 7.765499 19 6 0 2.985457 4.722429 11.278447 20 6 0 0.120966 6.429660 8.682224 21 6 0 -0.114479 6.371219 10.060154 22 6 0 0.818235 5.809916 10.914099 23 6 0 2.013893 5.301720 10.397130 24 6 0 2.264380 5.361686 9.023632 25 6 0 1.322406 5.922166 8.177884 26 6 0 0.070069 9.649269 2.730202 27 6 0 1.179234 9.294623 1.966530 28 6 0 1.283826 9.733948 0.658675 29 6 0 0.321187 10.524506 0.058037 30 6 0 -0.790610 10.885545 0.808425 31 6 0 -0.892534 10.445723 2.114776 32 1 0 4.019157 11.848599 6.079481 33 1 0 0.823888 12.619175 3.527244 34 1 0 0.912126 7.972868 5.323125 35 1 0 -2.207683 8.975052 4.140852 36 1 0 -2.744177 7.002731 8.934820 37 1 0 -1.027556 6.781976 10.475300 38 1 0 0.628905 5.770725 11.980349 39 1 0 3.191616 4.967462 8.624421 40 1 0 1.511122 5.963272 7.112425 41 1 0 1.954117 8.677045 2.399293 42 1 0 0.441624 10.846936 -0.968928 43 1 0 -1.578964 11.502572 0.394469 44 1 0 -0.929810 11.080979 4.841718 45 1 0 -0.239760 10.104713 6.147100 46 1 0 -0.487253 6.499177 3.616922 47 1 0 -2.260347 6.514494 3.627476 48 1 0 -1.377486 7.428145 2.397803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918010 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647688 4.234244 4.799820 0.000000 5 N 5.482238 3.871099 5.596410 2.847800 0.000000 6 N 5.977734 5.174905 6.188868 3.085208 1.352505 7 N 7.665848 5.319720 5.658222 4.506832 2.188586 8 N 2.551354 5.245484 7.415393 2.764060 4.375485 9 N 9.341983 12.661355 13.162481 9.004839 10.139816 10 C 7.255110 5.837295 6.174201 4.069211 2.084599 11 C 6.630310 4.014024 5.260128 3.820479 1.343540 12 C 4.117958 2.996434 5.825985 2.421318 1.449209 13 C 4.045221 2.869670 4.882134 1.407275 2.499330 14 C 2.847135 2.994435 5.875231 2.438870 3.849318 15 C 3.697722 3.804025 5.594875 2.960446 5.057134 16 C 1.734535 4.218263 7.165789 2.938628 4.278124 17 C 1.718370 6.332999 9.531383 4.986321 5.953864 18 C 2.540022 6.338340 8.789154 4.083020 5.355356 19 C 8.187359 11.551359 12.266430 7.976358 9.148553 20 C 3.984786 7.620188 9.489794 4.756260 6.054320 21 C 4.699643 8.700302 10.839425 6.072296 7.038815 22 C 6.072252 9.922807 11.637155 6.956668 7.940643 23 C 6.758154 10.190897 11.222986 6.760369 7.982916 24 C 6.291547 9.291985 9.926325 5.609517 7.129971 25 C 4.977346 7.977242 8.988292 4.475757 6.116450 26 C 5.273672 2.369966 3.620786 2.360646 3.012770 27 C 6.427593 3.618425 2.346101 2.654524 3.657221 28 C 7.590324 4.070281 1.346371 4.037357 4.668668 29 C 7.836053 3.613990 2.350091 4.948531 5.139295 30 C 6.924172 2.343784 3.605895 4.797233 4.700460 31 C 5.610811 1.356928 4.059894 3.683476 3.672306 32 H 8.043554 6.911495 6.816643 4.792586 3.126666 33 H 6.810144 3.412994 5.072910 4.313357 2.133313 34 H 4.118320 4.772391 5.745002 0.977321 3.240413 35 H 2.847628 2.278103 6.220823 3.355078 4.117231 36 H 2.453610 7.246246 10.609984 6.049186 6.882169 37 H 4.423347 8.706489 11.363606 6.572392 7.290195 38 H 6.768851 10.780686 12.682836 7.975955 8.785706 39 H 7.115209 9.734186 9.768860 5.796898 7.455371 40 H 4.919325 7.364944 7.983796 3.631699 5.625126 41 H 6.569766 4.507229 2.584536 2.261184 3.778255 42 H 8.867652 4.502956 2.590950 5.991511 6.106635 43 H 7.360461 2.554612 4.506179 5.763676 5.426625 44 H 4.183701 2.295776 6.144685 3.359310 2.073718 45 H 3.538509 3.824734 6.766942 2.721900 2.044207 46 H 4.193558 4.642367 5.468545 2.623272 5.181295 47 H 3.433476 4.388082 6.569958 3.939847 5.961137 48 H 4.592863 3.471896 4.882125 3.367062 5.264925 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446266 6.433045 0.000000 9 N 9.149648 11.238000 7.628202 0.000000 10 C 1.317537 1.358380 5.739657 9.921881 0.000000 11 C 2.200613 1.319532 5.666043 11.312264 2.087780 12 C 2.439961 3.603119 3.364698 10.017237 3.477301 13 C 3.301195 4.419309 2.967039 9.999654 4.296971 14 C 4.615592 5.900731 2.476408 10.045316 5.734070 15 C 5.743595 6.938582 3.180577 10.374832 6.788860 16 C 4.730061 6.442852 1.300684 8.885558 5.999742 17 C 6.069579 8.068466 2.302822 7.749390 7.381699 18 C 5.264895 7.383015 1.381667 6.857042 6.568131 19 C 8.225371 10.371383 6.488110 1.157412 9.082892 20 C 5.638379 7.871953 2.467404 5.383559 6.859824 21 C 6.541989 8.786745 3.729542 4.825830 7.718034 22 C 7.256032 9.501065 4.874458 3.505117 8.324543 23 C 7.174930 9.385339 5.086530 2.591370 8.152580 24 C 6.358907 8.532167 4.254286 3.505622 7.340909 25 C 5.538161 7.736796 2.876150 4.827002 6.653651 26 C 4.022542 4.375439 4.426657 11.337054 4.657486 27 C 4.394866 4.490083 5.188095 11.514247 4.783113 28 C 5.475431 5.062818 6.534027 12.829536 5.626644 29 C 6.165486 5.513508 7.204906 13.912953 6.296414 30 C 5.906864 5.416550 6.681884 13.776343 6.201203 31 C 4.902559 4.865374 5.356506 12.553126 5.429403 32 H 2.098305 2.151006 6.362226 9.626149 1.081065 33 H 3.229542 2.145963 6.159859 12.257953 3.146822 34 H 3.250968 5.040499 1.919403 8.150764 4.394042 35 H 5.092224 6.131475 3.316625 10.936888 6.147817 36 H 6.944536 8.963012 3.345285 7.701479 8.241115 37 H 6.912721 9.107617 4.065508 5.629621 8.111761 38 H 8.083626 10.306702 5.830598 3.487353 9.119197 39 H 6.614316 8.679232 4.894440 3.488307 7.477573 40 H 5.132552 7.229338 2.532394 5.639946 6.226919 41 H 4.190532 4.564300 4.939430 10.715977 4.592725 42 H 7.110806 6.237357 8.277522 14.915196 7.119323 43 H 6.700338 6.081496 7.437697 14.683026 6.966209 44 H 3.266165 3.955063 4.073607 10.944305 4.121105 45 H 2.527585 4.182786 2.756319 9.188845 3.751503 46 H 5.641506 6.970075 3.005518 9.657323 6.672230 47 H 6.642023 7.926299 3.474378 10.554395 7.748522 48 H 6.090408 6.952466 4.187078 11.338870 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391207 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897950 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976869 2.526381 1.506942 2.481671 17 C 7.239324 4.809232 4.825230 3.916771 4.664979 18 C 6.686712 4.391034 4.274909 3.672836 4.350958 19 C 10.358879 8.947561 8.922161 8.919692 9.277972 20 C 7.392097 5.362219 5.284753 4.937132 5.489382 21 C 8.368791 6.395402 6.521793 6.142929 6.775346 22 C 9.241265 7.469254 7.585897 7.340148 7.892928 23 C 9.242768 7.657929 7.619934 7.538553 7.942949 24 C 8.368289 6.821642 6.596028 6.599902 6.886231 25 C 7.400590 5.630731 5.344963 5.240327 5.575357 26 C 3.313267 2.515618 1.525463 2.537334 2.997961 27 C 3.739374 3.584012 2.536381 3.621033 3.662622 28 C 4.396830 4.719115 3.806072 4.763637 4.651819 29 C 4.696350 5.076620 4.348426 5.118540 5.091743 30 C 4.358722 4.386320 3.844262 4.417079 4.634069 31 C 3.668605 3.103782 2.557277 3.122685 3.614828 32 H 3.131499 4.464128 5.221924 6.638109 7.639214 33 H 1.080373 2.860538 3.598407 4.874906 5.922676 34 H 4.402943 2.664275 1.930553 2.481557 3.076709 35 H 4.909634 2.738041 2.163824 1.091717 2.153292 36 H 8.162195 5.770375 5.884767 4.952556 5.661491 37 H 8.609195 6.547632 6.810478 6.305239 7.047582 38 H 10.073022 8.327178 8.544888 8.268949 8.869990 39 H 8.618401 7.278183 6.937984 7.076284 7.229327 40 H 6.860587 5.149786 4.633890 4.619330 4.804920 41 H 4.035624 3.830584 2.733478 3.865116 3.816588 42 H 5.526375 6.123577 5.431235 6.168405 6.054534 43 H 4.998992 5.062660 4.689748 5.088638 5.344819 44 H 2.720012 1.089653 2.184923 2.812927 4.225008 45 H 3.297558 1.089277 2.176728 2.737802 4.183525 46 H 6.080225 4.222730 2.784160 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171192 1.091842 48 H 5.884079 4.244455 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717551 3.027121 2.500925 3.716496 1.399122 22 C 5.973049 4.402187 3.771720 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433957 2.792190 24 C 5.542439 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254440 5.761814 10.288135 6.767203 27 C 4.877259 7.243172 6.561538 10.529919 7.377566 28 C 6.126794 8.530547 7.910204 11.865514 8.754878 29 C 6.576017 8.989352 8.553840 12.909688 9.549055 30 C 5.870179 8.219178 7.962879 12.722580 9.092997 31 C 4.531501 6.861744 6.611895 11.479014 7.764491 32 H 6.786226 7.985484 7.083653 8.881446 7.164849 33 H 5.739796 7.647135 7.230564 11.274401 8.085667 34 H 2.440168 4.189446 3.174845 7.094358 3.780340 35 H 2.120359 4.267169 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820197 2.742022 2.723897 4.581598 2.158321 38 H 6.858759 5.066111 4.644114 2.672999 3.401445 39 H 6.184531 5.870667 4.631904 2.673274 3.401507 40 H 3.784652 4.022173 2.686877 4.590108 2.148096 41 H 4.899687 7.145389 6.290316 9.774559 6.919999 42 H 7.639167 10.054617 9.629361 13.927629 10.618845 43 H 6.510984 8.775599 8.659552 13.611218 9.864638 44 H 3.387412 5.160539 5.010294 9.858598 6.122776 45 H 2.569721 3.956283 3.547286 8.105659 4.479172 46 H 2.769325 4.791363 4.198138 8.597413 5.102161 47 H 2.685114 4.464714 4.392229 9.448138 5.588231 48 H 3.436938 5.698732 5.407191 10.257778 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070643 9.025598 7.925000 6.718399 27 C 8.702111 9.608980 9.365625 8.151578 7.069292 28 C 10.082212 10.990383 10.724511 9.489503 8.430283 29 C 10.838909 11.846034 11.706391 10.526757 9.387007 30 C 10.316530 11.422567 11.444982 10.360290 9.132847 31 C 8.963035 10.091855 10.173764 9.140341 7.882246 32 H 7.933120 8.371686 8.094739 7.336709 6.840934 33 H 9.088256 10.046476 10.107254 9.217182 8.168654 34 H 5.104767 5.995512 5.839045 4.726586 3.538836 35 H 6.797028 8.065429 8.393812 7.543030 6.170840 36 H 2.929249 4.246309 5.260326 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263456 9.056079 8.681116 7.414157 6.432770 42 H 11.915617 12.911999 12.743967 11.543901 10.425608 43 H 11.040878 12.198997 12.304975 11.266953 10.007019 44 H 7.076630 8.228827 8.539779 7.771845 6.543381 45 H 5.409867 6.502992 6.797826 6.086169 4.904910 46 H 6.455275 7.445010 7.325357 6.172349 4.940667 47 H 6.782671 7.941598 8.097417 7.135869 5.821785 48 H 7.837340 8.942436 8.944963 7.838052 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625835 5.612871 6.429535 7.189298 7.200373 33 H 3.166048 3.689816 4.094479 4.083595 3.606114 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037451 4.989200 5.046323 4.094283 36 H 7.308996 8.318833 9.600985 10.029787 9.215799 37 H 8.331428 9.142345 10.508222 11.151009 10.504470 38 H 10.045926 10.630018 12.013174 12.838795 12.368844 39 H 8.148938 8.191551 9.476928 10.606745 10.581665 40 H 5.904836 6.139078 7.478004 8.484409 8.322690 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920622 4.975767 4.040424 45 H 3.461014 4.488536 5.708028 6.129240 5.423522 46 H 3.319633 3.649039 4.727757 5.433462 5.217270 47 H 4.007837 4.724254 5.633811 5.956963 5.404929 48 H 2.671947 3.194770 3.927324 4.236443 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466193 0.000000 33 H 3.108868 4.161424 0.000000 34 H 4.434559 5.024641 4.982082 0.000000 35 H 2.827981 7.126647 4.779809 3.483583 0.000000 36 H 7.861029 8.796481 8.574229 5.230110 5.211526 37 H 9.129054 8.394236 9.261545 5.632539 6.806432 38 H 11.022700 9.124396 10.880913 7.017712 8.931498 39 H 9.437537 7.383197 9.494001 5.012694 8.081807 40 H 7.130668 6.480300 7.591236 2.756604 5.632990 41 H 3.363420 5.278914 4.253243 3.182829 4.521329 42 H 3.383811 7.967568 4.847939 6.933366 6.052489 43 H 2.132504 7.986117 4.103021 6.554082 4.562788 44 H 2.800206 5.158834 2.677563 3.644837 2.561074 45 H 4.099029 4.602617 3.783849 2.559402 3.028842 46 H 4.242160 7.415406 6.259513 2.653517 3.060121 47 H 4.428740 8.596347 6.840298 3.881580 2.514095 48 H 3.069375 7.887898 5.750520 3.754538 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814961 10.099480 7.351505 5.456594 42 H 11.091053 12.233263 13.909952 11.582876 9.502750 43 H 9.723368 11.145010 13.113405 11.541153 9.239233 44 H 6.056197 7.087188 9.032633 8.286742 6.107797 45 H 4.864748 5.513122 7.318799 6.656035 4.598801 46 H 5.798906 6.885438 8.468965 6.399631 4.061926 47 H 5.351669 6.963046 8.869693 7.555572 5.164561 48 H 6.691891 8.110853 9.929644 8.105703 5.719928 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974881 4.514108 0.000000 45 H 4.571366 7.187004 6.069617 1.770110 0.000000 46 H 3.490847 6.387161 6.050620 4.763286 4.411683 47 H 4.893543 6.870053 5.983105 4.908920 4.829177 48 H 3.557996 5.131488 4.544766 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494879320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000011 0.000002 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 0.000000723 0.000000253 2 9 0.000000399 0.000001113 0.000000661 3 9 -0.000000362 0.000000394 -0.000000093 4 8 -0.000000176 -0.000000141 -0.000000051 5 7 0.000000824 0.000000007 0.000000159 6 7 0.000000773 -0.000000638 0.000000272 7 7 0.000000962 -0.000000522 0.000000295 8 7 -0.000000207 0.000000091 -0.000000051 9 7 -0.000000532 -0.000002086 -0.000001206 10 6 0.000000888 -0.000000904 0.000000349 11 6 0.000000907 -0.000000015 0.000000686 12 6 0.000000471 0.000000041 0.000000427 13 6 0.000000058 0.000000418 0.000000134 14 6 -0.000000230 0.000000642 0.000000164 15 6 -0.000000594 0.000000893 -0.000000028 16 6 -0.000000171 0.000000381 0.000000033 17 6 -0.000000125 0.000000358 0.000000081 18 6 -0.000000127 -0.000000141 -0.000000229 19 6 -0.000000272 -0.000001878 -0.000000827 20 6 -0.000000211 -0.000000502 -0.000000276 21 6 -0.000000148 -0.000000732 -0.000000383 22 6 -0.000000151 -0.000001083 -0.000000533 23 6 -0.000000411 -0.000001317 -0.000000792 24 6 -0.000000492 -0.000001183 -0.000000818 25 6 -0.000000400 -0.000000701 -0.000000578 26 6 -0.000000006 0.000000560 0.000000278 27 6 -0.000000113 0.000000380 -0.000000009 28 6 -0.000000221 0.000000570 0.000000172 29 6 -0.000000070 0.000000975 0.000000336 30 6 0.000000184 0.000001128 0.000000540 31 6 0.000000114 0.000000943 0.000000517 32 1 0.000001029 -0.000001125 0.000000178 33 1 0.000000962 0.000000179 0.000000700 34 1 -0.000000163 -0.000000122 -0.000000184 35 1 -0.000000037 0.000000975 0.000000345 36 1 -0.000000016 0.000000269 0.000000082 37 1 0.000000083 -0.000000507 -0.000000158 38 1 -0.000000038 -0.000001242 -0.000000500 39 1 -0.000000643 -0.000001375 -0.000000947 40 1 -0.000000555 -0.000000626 -0.000000583 41 1 -0.000000296 0.000000083 -0.000000164 42 1 -0.000000076 0.000001106 0.000000407 43 1 0.000000277 0.000001435 0.000000744 44 1 0.000000607 0.000000434 0.000000546 45 1 0.000000565 0.000000121 0.000000391 46 1 -0.000000797 0.000000542 -0.000000263 47 1 -0.000000796 0.000001048 -0.000000076 48 1 -0.000000650 0.000001031 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000030 Search for a local minimum. Step number 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= 4.55D-13 DEPred=-1.01D-11 R=-4.52D-02 Trust test=-4.52D-02 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.44737759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75892776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 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-0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.633127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926432 6.673794 2 9 0 -1.988848 10.819402 2.821672 3 9 0 2.368150 9.375476 -0.054391 4 8 0 1.084418 8.418270 4.470436 5 7 0 1.125782 11.197758 5.089103 6 7 0 2.143749 10.918690 5.934760 7 7 0 2.701430 12.623951 4.566403 8 7 0 -0.492434 7.381502 6.490009 9 7 0 3.769464 4.254661 11.989877 10 6 0 3.060366 11.797189 5.582684 11 6 0 1.479443 12.213725 4.284221 12 6 0 -0.101774 10.427963 5.116087 13 6 0 -0.055048 9.191345 4.179926 14 6 0 -1.351269 8.339413 4.374022 15 6 0 -1.369235 7.118141 3.444041 16 6 0 -1.478481 7.879642 5.803463 17 6 0 -2.193904 7.228567 8.034224 18 6 0 -0.874598 7.012628 7.765503 19 6 0 2.985451 4.722413 11.278445 20 6 0 0.120965 6.429657 8.682227 21 6 0 -0.114483 6.371208 10.060156 22 6 0 0.818230 5.809900 10.914099 23 6 0 2.013889 5.301708 10.397129 24 6 0 2.264378 5.361682 9.023633 25 6 0 1.322405 5.922167 8.177887 26 6 0 0.070074 9.649267 2.730206 27 6 0 1.179240 9.294620 1.966535 28 6 0 1.283833 9.733944 0.658680 29 6 0 0.321194 10.524501 0.058040 30 6 0 -0.790603 10.885541 0.808427 31 6 0 -0.892528 10.445721 2.114778 32 1 0 4.019162 11.848625 6.079440 33 1 0 0.823855 12.619191 3.527248 34 1 0 0.912125 7.972863 5.323128 35 1 0 -2.207681 8.975053 4.140854 36 1 0 -2.744175 7.002749 8.934828 37 1 0 -1.027561 6.781961 10.475303 38 1 0 0.628898 5.770703 11.980349 39 1 0 3.191615 4.967460 8.624421 40 1 0 1.511123 5.963279 7.112428 41 1 0 1.954122 8.677041 2.399299 42 1 0 0.441633 10.846930 -0.968925 43 1 0 -1.578956 11.502568 0.394469 44 1 0 -0.929813 11.080973 4.841725 45 1 0 -0.239746 10.104713 6.147105 46 1 0 -0.487255 6.499174 3.616929 47 1 0 -2.260349 6.514497 3.627478 48 1 0 -1.377481 7.428144 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918007 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647686 4.234243 4.799819 0.000000 5 N 5.482236 3.871088 5.596403 2.847809 0.000000 6 N 5.977744 5.174895 6.188844 3.085211 1.352506 7 N 7.665845 5.319699 5.658215 4.506849 2.188586 8 N 2.551354 5.245484 7.415392 2.764060 4.375497 9 N 9.341984 12.661357 13.162478 9.004838 10.139839 10 C 7.255116 5.837278 6.174178 4.069221 2.084599 11 C 6.630301 4.014004 5.260134 3.820497 1.343540 12 C 4.117952 2.996433 5.825985 2.421318 1.449209 13 C 4.045218 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875232 2.438870 3.849320 15 C 3.697726 3.804024 5.594876 2.960445 5.057136 16 C 1.734535 4.218262 7.165790 2.938628 4.278129 17 C 1.718370 6.332996 9.531383 4.986319 5.953867 18 C 2.540023 6.338340 8.789153 4.083019 5.355367 19 C 8.187360 11.551361 12.266427 7.976358 9.148575 20 C 3.984787 7.620188 9.489793 4.756260 6.054336 21 C 4.699643 8.700306 10.839426 6.072298 7.038836 22 C 6.072252 9.922811 11.637154 6.956670 7.940666 23 C 6.758155 10.190898 11.222984 6.760368 7.982937 24 C 6.291548 9.291983 9.926320 5.609513 7.129986 25 C 4.977346 7.977239 8.988288 4.475753 6.116462 26 C 5.273670 2.369966 3.620786 2.360646 3.012764 27 C 6.427592 3.618425 2.346101 2.654524 3.657216 28 C 7.590324 4.070281 1.346371 4.037356 4.668660 29 C 7.836052 3.613990 2.350091 4.948531 5.139284 30 C 6.924170 2.343784 3.605895 4.797233 4.700448 31 C 5.610809 1.356928 4.059894 3.683476 3.672295 32 H 8.043566 6.911479 6.816611 4.792594 3.126666 33 H 6.810127 3.412972 5.072936 4.313379 2.133313 34 H 4.118317 4.772390 5.745001 0.977321 3.240427 35 H 2.847627 2.278102 6.220824 3.355078 4.117228 36 H 2.453610 7.246243 10.609984 6.049184 6.882171 37 H 4.423347 8.706495 11.363609 6.572396 7.290219 38 H 6.768851 10.780692 12.682837 7.975958 8.785732 39 H 7.115210 9.734182 9.768852 5.796892 7.455384 40 H 4.919325 7.364938 7.983788 3.631691 5.625132 41 H 6.569766 4.507230 2.584536 2.261184 3.778255 42 H 8.867651 4.502956 2.590950 5.991511 6.106623 43 H 7.360459 2.554612 4.506179 5.763676 5.426611 44 H 4.183683 2.295777 6.144691 3.359310 2.073718 45 H 3.538510 3.824740 6.766938 2.721896 2.044207 46 H 4.193560 4.642368 5.468550 2.623273 5.181301 47 H 3.433484 4.388079 6.569959 3.939847 5.961138 48 H 4.592868 3.471896 4.882123 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446287 6.433063 0.000000 9 N 9.149681 11.238046 7.628202 0.000000 10 C 1.317537 1.358380 5.739679 9.921929 0.000000 11 C 2.200613 1.319532 5.666055 11.312296 2.087780 12 C 2.439962 3.603120 3.364699 10.017242 3.477301 13 C 3.301192 4.419312 2.967040 9.999654 4.296971 14 C 4.615596 5.900733 2.476407 10.045316 5.734074 15 C 5.743597 6.938585 3.180575 10.374828 6.788862 16 C 4.730074 6.442860 1.300684 8.885558 5.999754 17 C 6.069596 8.068473 2.302822 7.749392 7.381715 18 C 5.264918 7.383032 1.381667 6.857042 6.568156 19 C 8.225405 10.371426 6.488110 1.157412 9.082939 20 C 5.638408 7.871981 2.467404 5.383559 6.859857 21 C 6.542026 8.786779 3.729543 4.825831 7.718076 22 C 7.256070 9.501104 4.874459 3.505118 8.324590 23 C 7.174963 9.385378 5.086530 2.591370 8.152624 24 C 6.358932 8.532201 4.254285 3.505622 7.340945 25 C 5.538183 7.736823 2.876149 4.827002 6.653681 26 C 4.022528 4.375432 4.426657 11.337053 4.657472 27 C 4.394848 4.490080 5.188095 11.514245 4.783098 28 C 5.475408 5.062807 6.534026 12.829534 5.626621 29 C 6.165463 5.513488 7.204906 13.912951 6.296387 30 C 5.906845 5.416526 6.681884 13.776343 6.201177 31 C 4.902544 4.865356 5.356506 12.553126 5.429384 32 H 2.098305 2.151006 6.362253 9.626209 1.081065 33 H 3.229542 2.145963 6.159867 12.257980 3.146821 34 H 3.250982 5.040522 1.919403 8.150764 4.394061 35 H 5.092226 6.131469 3.316625 10.936888 6.147816 36 H 6.944553 8.963017 3.345285 7.701481 8.241130 37 H 6.912761 9.107652 4.065510 5.629621 8.111805 38 H 8.083668 10.306745 5.830600 3.487353 9.119248 39 H 6.614335 8.679265 4.894439 3.488307 7.477606 40 H 5.132564 7.229359 2.532391 5.639946 6.226940 41 H 4.190516 4.564307 4.939430 10.715974 4.592716 42 H 7.110781 6.237334 8.277522 14.915194 7.119293 43 H 6.700319 6.081467 7.437696 14.683026 6.966181 44 H 3.266166 3.955061 4.073601 10.944305 4.121105 45 H 2.527587 4.182786 2.756323 9.188845 3.751504 46 H 5.641511 6.970086 3.005514 9.657316 6.672239 47 H 6.642029 7.926302 3.474378 10.554394 7.748527 48 H 6.090403 6.952462 4.187075 11.338864 6.994746 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976868 2.526381 1.506942 2.481671 17 C 7.239323 4.809227 4.825228 3.916771 4.664982 18 C 6.686722 4.391034 4.274908 3.672836 4.350958 19 C 10.358909 8.947565 8.922162 8.919692 9.277968 20 C 7.392114 5.362221 5.284753 4.937132 5.489380 21 C 8.368813 6.395408 6.521796 6.142931 6.775344 22 C 9.241291 7.469261 7.585900 7.340149 7.892925 23 C 9.242795 7.657932 7.619934 7.538552 7.942946 24 C 8.368311 6.821641 6.596026 6.599900 6.886228 25 C 7.400608 5.630728 5.344960 5.240325 5.575354 26 C 3.313266 2.515617 1.525462 2.537334 2.997961 27 C 3.739381 3.584012 2.536381 3.621034 3.662623 28 C 4.396831 4.719115 3.806072 4.763637 4.651820 29 C 4.696342 5.076620 4.348426 5.118539 5.091743 30 C 4.358708 4.386320 3.844262 4.417078 4.634068 31 C 3.668592 3.103782 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221923 6.638114 7.639217 33 H 1.080373 2.860538 3.598414 4.874904 5.922679 34 H 4.402964 2.664277 1.930553 2.481556 3.076706 35 H 4.909626 2.738041 2.163825 1.091717 2.153292 36 H 8.162191 5.770369 5.884765 4.952556 5.661494 37 H 8.609217 6.547641 6.810483 6.305242 7.047581 38 H 10.073050 8.327187 8.544892 8.268951 8.869987 39 H 8.618423 7.278180 6.937980 7.076281 7.229323 40 H 6.860600 5.149778 4.633883 4.619326 4.804917 41 H 4.035639 3.830584 2.733478 3.865118 3.816590 42 H 5.526366 6.123577 5.431235 6.168404 6.054534 43 H 4.998972 5.062659 4.689747 5.088637 5.344818 44 H 2.720009 1.089653 2.184922 2.812920 4.225003 45 H 3.297556 1.089277 2.176729 2.737808 4.183529 46 H 6.080237 4.222731 2.784162 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761813 10.288135 6.767202 27 C 4.877259 7.243171 6.561537 10.529917 7.377565 28 C 6.126794 8.530546 7.910204 11.865512 8.754877 29 C 6.576017 8.989351 8.553840 12.909686 9.549054 30 C 5.870178 8.219177 7.962878 12.722580 9.092996 31 C 4.531500 6.861742 6.611894 11.479015 7.764490 32 H 6.786241 7.985506 7.083683 8.881504 7.164890 33 H 5.739793 7.647126 7.230567 11.274425 8.085678 34 H 2.440166 4.189444 3.174843 7.094358 3.780339 35 H 2.120360 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644115 2.672999 3.401445 39 H 6.184530 5.870669 4.631904 2.673275 3.401507 40 H 3.784649 4.022175 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774557 6.919998 42 H 7.639167 10.054616 9.629360 13.927627 10.618844 43 H 6.510983 8.775597 8.659552 13.611218 9.864638 44 H 3.387402 5.160524 5.010285 9.858597 6.122771 45 H 2.569727 3.956282 3.547287 8.105659 4.479173 46 H 2.769324 4.791363 4.198135 8.597407 5.102157 47 H 2.685116 4.464720 4.392231 9.448137 5.588232 48 H 3.436938 5.698735 5.407190 10.257772 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070644 9.025597 7.924997 6.718395 27 C 8.702112 9.608980 9.365624 8.151574 7.069287 28 C 10.082214 10.990384 10.724509 9.489498 8.430279 29 C 10.838911 11.846035 11.706390 10.526753 9.387003 30 C 10.316533 11.422570 11.444981 10.360287 9.132843 31 C 8.963038 10.091857 10.173764 9.140338 7.882243 32 H 7.933173 8.371744 8.094794 7.336754 6.840971 33 H 9.088271 10.046494 10.107275 9.217201 8.168667 34 H 5.104768 5.995514 5.839045 4.726583 3.538832 35 H 6.797030 8.065431 8.393813 7.543029 6.170839 36 H 2.929247 4.246308 5.260327 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263457 9.056079 8.681114 7.414153 6.432765 42 H 11.915619 12.912001 12.743966 11.543897 10.425603 43 H 11.040881 12.199000 12.304975 11.266950 10.007016 44 H 7.076628 8.228827 8.539777 7.771840 6.543373 45 H 5.409873 6.502997 6.797826 6.086164 4.904904 46 H 6.455270 7.445004 7.325351 6.172343 4.940662 47 H 6.782671 7.941597 8.097416 7.135869 5.821787 48 H 7.837338 8.942432 8.944958 7.838046 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625820 5.612851 6.429506 7.189265 7.200344 33 H 3.166057 3.689837 4.094498 4.083602 3.606107 34 H 3.200410 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308994 8.318832 9.600984 10.029786 9.215797 37 H 8.331433 9.142349 10.508226 11.151014 10.504476 38 H 10.045929 10.630020 12.013176 12.838798 12.368848 39 H 8.148933 8.191545 9.476921 10.606739 10.581659 40 H 5.904829 6.139071 7.477997 8.484402 8.322682 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920628 4.975774 4.040429 45 H 3.461014 4.488534 5.708026 6.129241 5.423525 46 H 3.319635 3.649044 4.727761 5.433465 5.217272 47 H 4.007836 4.724254 5.633810 5.956961 5.404926 48 H 2.671945 3.194768 3.927323 4.236442 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466172 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434558 5.024661 4.982102 0.000000 35 H 2.827980 7.126647 4.779797 3.483582 0.000000 36 H 7.861026 8.796505 8.574216 5.230108 5.211525 37 H 9.129060 8.394290 9.261558 5.632542 6.806436 38 H 11.022705 9.124459 10.880933 7.017714 8.931501 39 H 9.437532 7.383238 9.494022 5.012689 8.081805 40 H 7.130661 6.480326 7.591246 2.756596 5.632986 41 H 3.363420 5.278899 4.253272 3.182829 4.521330 42 H 3.383811 7.967531 4.847945 6.933365 6.052489 43 H 2.132504 7.986086 4.103005 6.554082 4.562787 44 H 2.800210 5.158835 2.677558 3.644836 2.561067 45 H 4.099033 4.602620 3.783847 2.559400 3.028851 46 H 4.242162 7.415415 6.259526 2.653515 3.060121 47 H 4.428737 8.596354 6.840296 3.881579 2.514094 48 H 3.069373 7.887891 5.750521 3.754533 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317018 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814964 10.099482 7.351498 5.456587 42 H 11.091051 12.233268 13.909955 11.582869 9.502743 43 H 9.723366 11.145016 13.113410 11.541148 9.239226 44 H 6.056180 7.087189 9.032635 8.286736 6.107786 45 H 4.864746 5.513133 7.318806 6.656027 4.598790 46 H 5.798907 6.885433 8.468959 6.399625 4.061922 47 H 5.351677 6.963046 8.869692 7.555572 5.164564 48 H 6.691895 8.110853 9.929641 8.105697 5.719922 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974888 4.514113 0.000000 45 H 4.571362 7.187005 6.069621 1.770110 0.000000 46 H 3.490852 6.387165 6.050621 4.763283 4.411685 47 H 4.893545 6.870050 5.983101 4.908913 4.829183 48 H 3.557994 5.131487 4.544765 4.417726 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493177915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000011 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000011 0.000000659 0.000000250 2 9 0.000000326 0.000001123 0.000000682 3 9 -0.000000419 0.000000407 -0.000000060 4 8 -0.000000164 0.000000006 -0.000000079 5 7 0.000000645 -0.000000325 0.000000528 6 7 0.000000607 -0.000000468 0.000000096 7 7 0.000001163 -0.000000466 0.000000543 8 7 -0.000000167 -0.000000020 -0.000000137 9 7 -0.000000458 -0.000002124 -0.000001120 10 6 0.000001034 -0.000000765 0.000000332 11 6 0.000000883 -0.000000279 0.000000395 12 6 0.000000557 0.000000346 0.000000417 13 6 0.000000108 0.000000234 0.000000207 14 6 -0.000000168 0.000000718 0.000000138 15 6 -0.000000671 0.000000787 -0.000000085 16 6 -0.000000228 0.000000605 0.000000122 17 6 -0.000000032 0.000000194 0.000000043 18 6 -0.000000196 0.000000003 -0.000000036 19 6 -0.000000397 -0.000001791 -0.000000966 20 6 -0.000000250 -0.000000503 -0.000000375 21 6 -0.000000072 -0.000000664 -0.000000317 22 6 -0.000000240 -0.000001048 -0.000000491 23 6 -0.000000345 -0.000001348 -0.000000778 24 6 -0.000000481 -0.000001180 -0.000000854 25 6 -0.000000451 -0.000000783 -0.000000574 26 6 0.000000053 0.000000578 0.000000163 27 6 -0.000000249 0.000000390 0.000000093 28 6 -0.000000126 0.000000569 0.000000037 29 6 -0.000000038 0.000000950 0.000000362 30 6 0.000000093 0.000001162 0.000000546 31 6 0.000000213 0.000000921 0.000000464 32 1 0.000001014 -0.000001159 0.000000181 33 1 0.000000945 0.000000205 0.000000603 34 1 -0.000000164 -0.000000111 -0.000000136 35 1 0.000000004 0.000000934 0.000000390 36 1 -0.000000055 0.000000239 0.000000070 37 1 0.000000087 -0.000000495 -0.000000149 38 1 -0.000000032 -0.000001215 -0.000000516 39 1 -0.000000646 -0.000001385 -0.000000955 40 1 -0.000000533 -0.000000655 -0.000000579 41 1 -0.000000318 0.000000089 -0.000000154 42 1 -0.000000059 0.000001108 0.000000383 43 1 0.000000265 0.000001442 0.000000740 44 1 0.000000656 0.000000443 0.000000602 45 1 0.000000505 0.000000018 0.000000292 46 1 -0.000000770 0.000000563 -0.000000266 47 1 -0.000000758 0.000001074 -0.000000058 48 1 -0.000000658 0.000001018 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000624 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 0.000000048 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= -6.37D-12 DEPred=-5.63D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00334 0.00465 0.00558 0.00852 Eigenvalues --- 0.00876 0.01094 0.01340 0.01647 0.01669 Eigenvalues --- 0.01855 0.01988 0.02126 0.02129 0.02170 Eigenvalues --- 0.02180 0.02191 0.02217 0.02232 0.02238 Eigenvalues --- 0.02242 0.02248 0.02265 0.02275 0.02289 Eigenvalues --- 0.02300 0.02324 0.02354 0.02413 0.02480 Eigenvalues --- 0.02536 0.02978 0.03085 0.03441 0.04388 Eigenvalues --- 0.04898 0.05133 0.05250 0.05502 0.05565 Eigenvalues --- 0.05623 0.05993 0.06765 0.07247 0.07380 Eigenvalues --- 0.07661 0.08513 0.08579 0.09628 0.12863 Eigenvalues --- 0.15307 0.15665 0.15847 0.15972 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16038 0.16089 0.16304 0.17529 0.17870 Eigenvalues --- 0.19203 0.19732 0.21546 0.22021 0.22189 Eigenvalues --- 0.22892 0.23103 0.23471 0.23517 0.23720 Eigenvalues --- 0.24174 0.24621 0.24978 0.25007 0.25093 Eigenvalues --- 0.25335 0.25775 0.25972 0.26682 0.28033 Eigenvalues --- 0.28462 0.29597 0.29780 0.30632 0.31583 Eigenvalues --- 0.33190 0.33682 0.34470 0.34583 0.34714 Eigenvalues --- 0.34761 0.35059 0.35132 0.35350 0.35512 Eigenvalues --- 0.35543 0.35578 0.35607 0.35637 0.35736 Eigenvalues --- 0.35977 0.36051 0.36128 0.36625 0.37916 Eigenvalues --- 0.39805 0.40726 0.41301 0.42845 0.43003 Eigenvalues --- 0.43625 0.45528 0.46121 0.46324 0.47087 Eigenvalues --- 0.47206 0.47463 0.47675 0.48102 0.48377 Eigenvalues --- 0.48726 0.50147 0.51124 0.51456 0.52394 Eigenvalues --- 0.52884 0.53965 0.55838 0.56123 0.60228 Eigenvalues --- 0.66770 0.69127 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.65418073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75892777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 -0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 -0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14208 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 -0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27170 0.00000 0.00000 -0.00000 -0.00000 1.27169 D6 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D7 -2.93454 -0.00000 0.00000 -0.00000 -0.00000 -2.93454 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 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0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.726118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978138 7.926410 6.673786 2 9 0 -1.988856 10.819401 2.821667 3 9 0 2.368146 9.375481 -0.054392 4 8 0 1.084412 8.418276 4.470435 5 7 0 1.125783 11.197748 5.089116 6 7 0 2.143727 10.918680 5.934801 7 7 0 2.701461 12.623913 4.566432 8 7 0 -0.492436 7.381506 6.490005 9 7 0 3.769481 4.254692 11.989873 10 6 0 3.060362 11.797163 5.582735 11 6 0 1.479476 12.213697 4.284225 12 6 0 -0.101782 10.427967 5.116083 13 6 0 -0.055055 9.191348 4.179923 14 6 0 -1.351275 8.339415 4.374019 15 6 0 -1.369242 7.118144 3.444035 16 6 0 -1.478486 7.879640 5.803459 17 6 0 -2.193909 7.228547 8.034216 18 6 0 -0.874599 7.012624 7.765498 19 6 0 2.985465 4.722438 11.278441 20 6 0 0.120967 6.429661 8.682221 21 6 0 -0.114473 6.371227 10.060153 22 6 0 0.818244 5.809926 10.914097 23 6 0 2.013899 5.301725 10.397125 24 6 0 2.264380 5.361685 9.023626 25 6 0 1.322403 5.922162 8.177879 26 6 0 0.070068 9.649269 2.730202 27 6 0 1.179234 9.294623 1.966533 28 6 0 1.283828 9.733948 0.658678 29 6 0 0.321189 10.524504 0.058037 30 6 0 -0.790609 10.885543 0.808423 31 6 0 -0.892534 10.445722 2.114774 32 1 0 4.019147 11.848595 6.079514 33 1 0 0.823912 12.619158 3.527229 34 1 0 0.912121 7.972872 5.323129 35 1 0 -2.207687 8.975056 4.140854 36 1 0 -2.744180 7.002718 8.934816 37 1 0 -1.027547 6.781988 10.475300 38 1 0 0.628918 5.770741 11.980348 39 1 0 3.191613 4.967456 8.624413 40 1 0 1.511115 5.963262 7.112419 41 1 0 1.954117 8.677046 2.399298 42 1 0 0.441628 10.846934 -0.968927 43 1 0 -1.578963 11.502570 0.394465 44 1 0 -0.929811 11.080984 4.841711 45 1 0 -0.239770 10.104719 6.147099 46 1 0 -0.487259 6.499180 3.616918 47 1 0 -2.260354 6.514498 3.627475 48 1 0 -1.377494 7.428149 2.397802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918017 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647687 4.234243 4.799820 0.000000 5 N 5.482244 3.871105 5.596409 2.847796 0.000000 6 N 5.977731 5.174911 6.188882 3.085212 1.352505 7 N 7.665854 5.319732 5.658218 4.506823 2.188586 8 N 2.551354 5.245484 7.415390 2.764056 4.375480 9 N 9.341984 12.661353 13.162467 9.004831 10.139803 10 C 7.255109 5.837304 6.174213 4.069210 2.084599 11 C 6.630321 4.014034 5.260115 3.820467 1.343540 12 C 4.117966 2.996433 5.825984 2.421318 1.449209 13 C 4.045224 2.869670 4.882134 1.407275 2.499330 14 C 2.847136 2.994434 5.875232 2.438871 3.849318 15 C 3.697719 3.804020 5.594876 2.960449 5.057134 16 C 1.734535 4.218264 7.165789 2.938627 4.278123 17 C 1.718370 6.333004 9.531382 4.986319 5.953866 18 C 2.540022 6.338342 8.789151 4.083016 5.355353 19 C 8.187359 11.551358 12.266418 7.976350 9.148541 20 C 3.984786 7.620188 9.489788 4.756255 6.054314 21 C 4.699644 8.700301 10.839417 6.072288 7.038803 22 C 6.072253 9.922805 11.637144 6.956659 7.940630 23 C 6.758154 10.190895 11.222975 6.760361 7.982906 24 C 6.291546 9.291985 9.926316 5.609512 7.129965 25 C 4.977344 7.977242 8.988286 4.475753 6.116447 26 C 5.273675 2.369966 3.620786 2.360646 3.012772 27 C 6.427595 3.618425 2.346101 2.654525 3.657221 28 C 7.590327 4.070281 1.346371 4.037357 4.668669 29 C 7.836057 3.613990 2.350091 4.948532 5.139298 30 C 6.924177 2.343784 3.605895 4.797233 4.700464 31 C 5.610817 1.356928 4.059894 3.683476 3.672310 32 H 8.043550 6.911505 6.816664 4.792588 3.126666 33 H 6.810160 3.413006 5.072880 4.313341 2.133313 34 H 4.118318 4.772390 5.745003 0.977321 3.240407 35 H 2.847630 2.278103 6.220827 3.355078 4.117230 36 H 2.453610 7.246253 10.609984 6.049184 6.882173 37 H 4.423349 8.706487 11.363598 6.572383 7.290182 38 H 6.768852 10.780684 12.682824 7.975945 8.785690 39 H 7.115208 9.734186 9.768850 5.796894 7.455368 40 H 4.919322 7.364946 7.983791 3.631700 5.625129 41 H 6.569766 4.507229 2.584536 2.261185 3.778253 42 H 8.867656 4.502956 2.590950 5.991512 6.106638 43 H 7.360467 2.554612 4.506179 5.763677 5.426630 44 H 4.183717 2.295774 6.144680 3.359309 2.073719 45 H 3.538514 3.824731 6.766942 2.721902 2.044206 46 H 4.193554 4.642363 5.468544 2.623275 5.181295 47 H 3.433470 4.388078 6.569960 3.939849 5.961136 48 H 4.592860 3.471889 4.882128 3.367067 5.264925 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446257 6.433036 0.000000 9 N 9.149629 11.237972 7.628201 0.000000 10 C 1.317537 1.358380 5.739647 9.921852 0.000000 11 C 2.200613 1.319532 5.666036 11.312245 2.087780 12 C 2.439961 3.603120 3.364699 10.017235 3.477301 13 C 3.301199 4.419307 2.967037 9.999649 4.296973 14 C 4.615592 5.900731 2.476408 10.045315 5.734070 15 C 5.743599 6.938580 3.180579 10.374834 6.788862 16 C 4.730057 6.442850 1.300684 8.885558 5.999737 17 C 6.069572 8.068466 2.302822 7.749391 7.381692 18 C 5.264885 7.383007 1.381667 6.857042 6.568119 19 C 8.225353 10.371357 6.488109 1.157412 9.082864 20 C 5.638366 7.871940 2.467404 5.383559 6.859807 21 C 6.541966 8.786725 3.729541 4.825831 7.718008 22 C 7.256008 9.501041 4.874457 3.505118 8.324513 23 C 7.174912 9.385316 5.086529 2.591370 8.152555 24 C 6.358899 8.532150 4.254286 3.505622 7.340893 25 C 5.538155 7.736784 2.876151 4.827002 6.653639 26 C 4.022551 4.375441 4.426655 11.337047 4.657494 27 C 4.394879 4.490081 5.188092 11.514237 4.783123 28 C 5.475444 5.062818 6.534025 12.829525 5.626657 29 C 6.165498 5.513514 7.204904 13.912943 6.296429 30 C 5.906875 5.416560 6.681883 13.776337 6.201217 31 C 4.902568 4.865383 5.356505 12.553120 5.429414 32 H 2.098305 2.151006 6.362214 9.626113 1.081066 33 H 3.229541 2.145963 6.159855 12.257937 3.146822 34 H 3.250966 5.040488 1.919399 8.150757 4.394035 35 H 5.092222 6.131477 3.316625 10.936886 6.147817 36 H 6.944529 8.963014 3.345285 7.701480 8.241108 37 H 6.912694 9.107597 4.065506 5.629621 8.111731 38 H 8.083598 10.306675 5.830597 3.487353 9.119163 39 H 6.614314 8.679216 4.894441 3.488307 7.477562 40 H 5.132557 7.229332 2.532396 5.639946 6.226918 41 H 4.190544 4.564292 4.939426 10.715965 4.592732 42 H 7.110819 6.237364 8.277520 14.915186 7.119338 43 H 6.700348 6.081509 7.437696 14.683020 6.966223 44 H 3.266163 3.955066 4.073612 10.944306 4.121105 45 H 2.527580 4.182785 2.756322 9.188848 3.751500 46 H 5.641511 6.970070 3.005521 9.657326 6.672232 47 H 6.642025 7.926298 3.474380 10.554399 7.748523 48 H 6.090415 6.952467 4.187079 11.338872 6.994758 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391203 1.551711 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897947 3.918817 2.562575 1.535153 0.000000 16 C 5.462752 2.976872 2.526381 1.506942 2.481671 17 C 7.239330 4.809239 4.825231 3.916772 4.664978 18 C 6.686710 4.391038 4.274908 3.672836 4.350959 19 C 10.358862 8.947559 8.922157 8.919691 9.277974 20 C 7.392089 5.362221 5.284751 4.937132 5.489383 21 C 8.368779 6.395399 6.521788 6.142928 6.775348 22 C 9.241250 7.469251 7.585892 7.340146 7.892930 23 C 9.242753 7.657928 7.619930 7.538552 7.942951 24 C 8.368277 6.821645 6.596026 6.599901 6.886232 25 C 7.400582 5.630735 5.344962 5.240327 5.575357 26 C 3.313263 2.515617 1.525463 2.537334 2.997960 27 C 3.739363 3.584011 2.536381 3.621034 3.662623 28 C 4.396820 4.719114 3.806073 4.763638 4.651820 29 C 4.696347 5.076619 4.348426 5.118540 5.091742 30 C 4.358725 4.386319 3.844262 4.417079 4.634066 31 C 3.668609 3.103782 2.557277 3.122684 3.614825 32 H 3.131499 4.464128 5.221928 6.638109 7.639218 33 H 1.080373 2.860539 3.598399 4.874904 5.922668 34 H 4.402932 2.664275 1.930553 2.481558 3.076714 35 H 4.909636 2.738039 2.163824 1.091717 2.153292 36 H 8.162204 5.770383 5.884769 4.952557 5.661488 37 H 8.609183 6.547626 6.810472 6.305237 7.047584 38 H 10.073005 8.327173 8.544881 8.268948 8.869993 39 H 8.618390 7.278187 6.937983 7.076284 7.229327 40 H 6.860584 5.149794 4.633892 4.619331 4.804919 41 H 4.035609 3.830583 2.733478 3.865117 3.816591 42 H 5.526372 6.123576 5.431235 6.168405 6.054533 43 H 4.998999 5.062659 4.689748 5.088638 5.344815 44 H 2.720017 1.089653 2.184923 2.812929 4.225009 45 H 3.297559 1.089277 2.176728 2.737801 4.183525 46 H 6.080218 4.222731 2.784160 2.169376 1.091283 47 H 6.848249 4.710692 3.511989 2.171192 1.091842 48 H 5.884075 4.244455 2.834373 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869691 6.254442 5.761813 10.288129 6.767200 27 C 4.877259 7.243172 6.561535 10.529909 7.377561 28 C 6.126794 8.530548 7.910202 11.865504 8.754873 29 C 6.576018 8.989354 8.553839 12.909679 9.549052 30 C 5.870180 8.219182 7.962879 12.722574 9.092995 31 C 4.531502 6.861747 6.611896 11.479009 7.764489 32 H 6.786219 7.985472 7.083637 8.881411 7.164827 33 H 5.739798 7.647147 7.230566 11.274386 8.085663 34 H 2.440166 4.189442 3.174840 7.094351 3.780334 35 H 2.120359 4.267171 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820196 2.742026 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644114 2.672999 3.401445 39 H 6.184531 5.870665 4.631904 2.673275 3.401507 40 H 3.784652 4.022170 2.686876 4.590108 2.148096 41 H 4.899686 7.145387 6.290313 9.774548 6.919993 42 H 7.639168 10.054619 9.629360 13.927620 10.618841 43 H 6.510985 8.775604 8.659553 13.611213 9.864637 44 H 3.387419 5.160553 5.010303 9.858600 6.122783 45 H 2.569723 3.956290 3.547291 8.105663 4.479177 46 H 2.769325 4.791361 4.198138 8.597416 5.102163 47 H 2.685114 4.464711 4.392229 9.448142 5.588233 48 H 3.436938 5.698731 5.407192 10.257779 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031674 9.070636 9.025592 7.924996 6.718397 27 C 8.702104 9.608971 9.365617 8.151571 7.069287 28 C 10.082206 10.990374 10.724502 9.489496 8.430278 29 C 10.838904 11.846027 11.706384 10.526751 9.387003 30 C 10.316527 11.422563 11.444977 10.360287 9.132845 31 C 8.963032 10.091850 10.173760 9.140338 7.882245 32 H 7.933087 8.371648 8.094708 7.336690 6.840919 33 H 9.088251 10.046466 10.107242 9.217171 8.168647 34 H 5.104758 5.995503 5.839038 4.726582 3.538833 35 H 6.797026 8.065427 8.393811 7.543030 6.170840 36 H 2.929253 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263447 9.056069 8.681106 7.414149 6.432764 42 H 11.915612 12.911992 12.743960 11.543895 10.425603 43 H 11.040876 12.198993 12.304972 11.266951 10.007018 44 H 7.076633 8.228829 8.539783 7.771851 6.543389 45 H 5.409866 6.502992 6.797830 6.086177 4.904919 46 H 6.455278 7.445013 7.325359 6.172350 4.940667 47 H 6.782675 7.941602 8.097420 7.135870 5.821786 48 H 7.837342 8.942437 8.944964 7.838052 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383630 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625847 5.612886 6.429554 7.189318 7.200391 33 H 3.166034 3.689791 4.094453 4.083577 3.606107 34 H 3.200411 3.617336 4.999666 5.880581 5.636091 35 H 2.762728 4.037454 4.989203 5.046326 4.094285 36 H 7.308998 8.318833 9.600986 10.029790 9.215804 37 H 8.331422 9.142338 10.508215 11.151004 10.504467 38 H 10.045919 10.630008 12.013165 12.838787 12.368838 39 H 8.148935 8.191545 9.476921 10.606739 10.581661 40 H 5.904836 6.139076 7.478001 8.484407 8.322689 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740079 3.988208 4.920617 4.975762 4.040419 45 H 3.461013 4.488536 5.708028 6.129239 5.423520 46 H 3.319630 3.649038 4.727755 5.433458 5.217265 47 H 4.007836 4.724255 5.633812 5.956963 5.404927 48 H 2.671946 3.194773 3.927326 4.236442 3.850212 31 32 33 34 35 31 C 0.000000 32 H 6.466207 0.000000 33 H 3.108865 4.161424 0.000000 34 H 4.434559 5.024636 4.982069 0.000000 35 H 2.827983 7.126647 4.779813 3.483583 0.000000 36 H 7.861033 8.796469 8.574245 5.230107 5.211527 37 H 9.129051 8.394199 9.261541 5.632529 6.806429 38 H 11.022695 9.124352 10.880903 7.017702 8.931496 39 H 9.437535 7.383184 9.493989 5.012692 8.081807 40 H 7.130668 6.480298 7.591230 2.756607 5.632991 41 H 3.363420 5.278927 4.253215 3.182830 4.521331 42 H 3.383811 7.967590 4.847922 6.933366 6.052492 43 H 2.132504 7.986135 4.103022 6.554082 4.562790 44 H 2.800202 5.158834 2.677570 3.644838 2.561075 45 H 4.099028 4.602613 3.783853 2.559404 3.028837 46 H 4.242155 7.415411 6.259501 2.653524 3.060121 47 H 4.428737 8.596349 6.840294 3.881584 2.514095 48 H 3.069370 7.887907 5.750510 3.754543 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317033 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744379 4.292328 4.950966 2.470188 0.000000 41 H 8.221336 8.814952 10.099469 7.351497 5.456591 42 H 11.091055 12.233258 13.909944 11.582869 9.502747 43 H 9.723374 11.145007 13.113401 11.541150 9.239232 44 H 6.056212 7.087189 9.032633 8.286749 6.107808 45 H 4.864755 5.513117 7.318796 6.656046 4.598815 46 H 5.798903 6.885440 8.468968 6.399631 4.061925 47 H 5.351665 6.963050 8.869699 7.555572 5.164559 48 H 6.691889 8.110854 9.929646 8.105704 5.719927 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478989 5.974876 4.514103 0.000000 45 H 4.571368 7.187003 6.069614 1.770110 0.000000 46 H 3.490848 6.387157 6.050614 4.763287 4.411686 47 H 4.893546 6.870052 5.983102 4.908922 4.829176 48 H 3.558001 5.131487 4.544761 4.417727 4.745067 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298964 0.0724521 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4497082222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000023 -0.000001 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3107 1486. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000044 0.000000855 0.000000321 2 9 0.000000420 0.000001102 0.000000636 3 9 -0.000000290 0.000000375 -0.000000139 4 8 -0.000000090 -0.000000134 -0.000000143 5 7 0.000000667 0.000000063 0.000000056 6 7 0.000001095 -0.000000821 0.000000435 7 7 0.000000937 -0.000000610 0.000000415 8 7 -0.000000298 0.000000129 -0.000000058 9 7 -0.000000501 -0.000002141 -0.000001166 10 6 0.000000786 -0.000000829 0.000000127 11 6 0.000001015 0.000000263 0.000000768 12 6 0.000000317 -0.000000219 0.000000368 13 6 0.000000002 0.000000571 0.000000096 14 6 -0.000000195 0.000000585 0.000000222 15 6 -0.000000544 0.000000948 0.000000015 16 6 -0.000000043 0.000000212 0.000000022 17 6 -0.000000138 0.000000394 0.000000039 18 6 -0.000000130 -0.000000183 -0.000000261 19 6 -0.000000458 -0.000001740 -0.000000998 20 6 -0.000000204 -0.000000489 -0.000000285 21 6 -0.000000101 -0.000000719 -0.000000378 22 6 0.000000017 -0.000001218 -0.000000603 23 6 -0.000000430 -0.000001330 -0.000000728 24 6 -0.000000509 -0.000001150 -0.000000655 25 6 -0.000000349 -0.000000737 -0.000000561 26 6 -0.000000083 0.000000549 0.000000322 27 6 -0.000000037 0.000000359 -0.000000080 28 6 -0.000000351 0.000000595 0.000000292 29 6 -0.000000047 0.000000975 0.000000304 30 6 0.000000244 0.000001112 0.000000508 31 6 0.000000067 0.000000979 0.000000572 32 1 0.000000985 -0.000001154 0.000000118 33 1 0.000000900 0.000000215 0.000000742 34 1 -0.000000184 -0.000000194 -0.000000183 35 1 -0.000000061 0.000000983 0.000000328 36 1 -0.000000011 0.000000302 0.000000104 37 1 0.000000040 -0.000000520 -0.000000152 38 1 -0.000000062 -0.000001271 -0.000000531 39 1 -0.000000658 -0.000001345 -0.000000942 40 1 -0.000000543 -0.000000581 -0.000000583 41 1 -0.000000287 0.000000076 -0.000000172 42 1 -0.000000087 0.000001100 0.000000425 43 1 0.000000273 0.000001429 0.000000747 44 1 0.000000663 0.000000507 0.000000550 45 1 0.000000559 0.000000097 0.000000439 46 1 -0.000000803 0.000000539 -0.000000267 47 1 -0.000000803 0.000001040 -0.000000071 48 1 -0.000000648 0.000001031 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002141 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000096 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 102 187 DE= 2.68D-11 DEPred=-1.73D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00265 0.00315 0.00426 0.00499 0.00647 Eigenvalues --- 0.00885 0.01017 0.01346 0.01549 0.01671 Eigenvalues --- 0.01854 0.01988 0.02122 0.02127 0.02146 Eigenvalues --- 0.02177 0.02190 0.02218 0.02232 0.02238 Eigenvalues --- 0.02248 0.02248 0.02265 0.02280 0.02292 Eigenvalues --- 0.02298 0.02305 0.02334 0.02355 0.02484 Eigenvalues --- 0.02531 0.02952 0.03100 0.03445 0.04441 Eigenvalues --- 0.04897 0.04999 0.05274 0.05508 0.05560 Eigenvalues --- 0.05624 0.05972 0.06763 0.07190 0.07380 Eigenvalues --- 0.07568 0.08541 0.08703 0.09642 0.12854 Eigenvalues --- 0.15299 0.15811 0.15889 0.15974 0.15981 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16024 Eigenvalues --- 0.16038 0.16108 0.16315 0.17556 0.17834 Eigenvalues --- 0.19178 0.19704 0.21489 0.22023 0.22330 Eigenvalues --- 0.22765 0.23125 0.23494 0.23512 0.23728 Eigenvalues --- 0.24179 0.24605 0.24983 0.25005 0.25088 Eigenvalues --- 0.25430 0.25760 0.25903 0.27059 0.28083 Eigenvalues --- 0.28456 0.29565 0.29763 0.30636 0.31636 Eigenvalues --- 0.33209 0.33804 0.34477 0.34596 0.34713 Eigenvalues --- 0.34769 0.35074 0.35199 0.35401 0.35513 Eigenvalues --- 0.35547 0.35582 0.35611 0.35663 0.35736 Eigenvalues --- 0.35988 0.36082 0.36174 0.36670 0.37930 Eigenvalues --- 0.40096 0.40880 0.41335 0.42860 0.43052 Eigenvalues --- 0.43634 0.45530 0.46122 0.46367 0.47073 Eigenvalues --- 0.47202 0.47464 0.47724 0.48190 0.48381 Eigenvalues --- 0.48738 0.50242 0.51293 0.51502 0.52648 Eigenvalues --- 0.52889 0.54016 0.55891 0.56861 0.60300 Eigenvalues --- 0.67232 0.69397 1.31050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.90097570D-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= 2.64557686D-03 Quartic linear search produced a step of -0.75467. Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A7 1.78798 0.00000 -0.00000 0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 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 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.440188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926434 6.673794 2 9 0 -1.988851 10.819399 2.821669 3 9 0 2.368152 9.375480 -0.054390 4 8 0 1.084418 8.418273 4.470437 5 7 0 1.125779 11.197758 5.089106 6 7 0 2.143740 10.918691 5.934772 7 7 0 2.701434 12.623945 4.566411 8 7 0 -0.492435 7.381501 6.490007 9 7 0 3.769467 4.254662 11.989873 10 6 0 3.060360 11.797188 5.582699 11 6 0 1.479448 12.213720 4.284222 12 6 0 -0.101778 10.427965 5.116085 13 6 0 -0.055049 9.191346 4.179925 14 6 0 -1.351270 8.339412 4.374021 15 6 0 -1.369233 7.118139 3.444041 16 6 0 -1.478482 7.879642 5.803462 17 6 0 -2.193904 7.228569 8.034224 18 6 0 -0.874598 7.012628 7.765502 19 6 0 2.985454 4.722413 11.278442 20 6 0 0.120965 6.429658 8.682225 21 6 0 -0.114477 6.371218 10.060156 22 6 0 0.818237 5.809911 10.914099 23 6 0 2.013891 5.301708 10.397126 24 6 0 2.264375 5.361673 9.023628 25 6 0 1.322401 5.922158 8.177883 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179240 9.294622 1.966535 28 6 0 1.283833 9.733946 0.658680 29 6 0 0.321194 10.524502 0.058039 30 6 0 -0.790605 10.885540 0.808425 31 6 0 -0.892530 10.445719 2.114776 32 1 0 4.019153 11.848624 6.079462 33 1 0 0.823867 12.619183 3.527241 34 1 0 0.912124 7.972866 5.323129 35 1 0 -2.207682 8.975051 4.140852 36 1 0 -2.744174 7.002751 8.934828 37 1 0 -1.027551 6.781979 10.475304 38 1 0 0.628909 5.770721 11.980349 39 1 0 3.191607 4.967443 8.624415 40 1 0 1.511114 5.963262 7.112423 41 1 0 1.954123 8.677045 2.399300 42 1 0 0.441633 10.846931 -0.968925 43 1 0 -1.578958 11.502566 0.394467 44 1 0 -0.929815 11.080975 4.841720 45 1 0 -0.239755 10.104716 6.147103 46 1 0 -0.487252 6.499173 3.616931 47 1 0 -2.260346 6.514495 3.627477 48 1 0 -1.377477 7.428142 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918006 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647685 4.234243 4.799821 0.000000 5 N 5.482232 3.871091 5.596404 2.847806 0.000000 6 N 5.977734 5.174898 6.188854 3.085211 1.352505 7 N 7.665841 5.319707 5.658216 4.506842 2.188586 8 N 2.551354 5.245484 7.415392 2.764059 4.375495 9 N 9.341984 12.661357 13.162474 9.004836 10.139835 10 C 7.255108 5.837285 6.174187 4.069218 2.084599 11 C 6.630300 4.014012 5.260128 3.820489 1.343540 12 C 4.117950 2.996433 5.825984 2.421318 1.449209 13 C 4.045218 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849319 15 C 3.697728 3.804024 5.594877 2.960446 5.057135 16 C 1.734535 4.218262 7.165790 2.938627 4.278127 17 C 1.718370 6.332996 9.531383 4.986318 5.953862 18 C 2.540022 6.338339 8.789153 4.083018 5.355363 19 C 8.187359 11.551361 12.266424 7.976355 9.148571 20 C 3.984786 7.620188 9.489792 4.756258 6.054332 21 C 4.699643 8.700303 10.839422 6.072293 7.038825 22 C 6.072253 9.922808 11.637150 6.956665 7.940656 23 C 6.758154 10.190898 11.222981 6.760366 7.982933 24 C 6.291547 9.291985 9.926320 5.609515 7.129990 25 C 4.977345 7.977241 8.988289 4.475755 6.116466 26 C 5.273670 2.369966 3.620786 2.360646 3.012766 27 C 6.427592 3.618425 2.346101 2.654525 3.657217 28 C 7.590324 4.070281 1.346371 4.037357 4.668662 29 C 7.836052 3.613990 2.350091 4.948532 5.139287 30 C 6.924170 2.343784 3.605895 4.797233 4.700451 31 C 5.610808 1.356928 4.059894 3.683476 3.672298 32 H 8.043555 6.911485 6.816626 4.792592 3.126666 33 H 6.810130 3.412981 5.072919 4.313369 2.133313 34 H 4.118316 4.772390 5.745002 0.977321 3.240423 35 H 2.847628 2.278102 6.220824 3.355078 4.117229 36 H 2.453610 7.246242 10.609984 6.049182 6.882166 37 H 4.423348 8.706490 11.363604 6.572388 7.290203 38 H 6.768852 10.780688 12.682831 7.975951 8.785718 39 H 7.115209 9.734186 9.768854 5.796897 7.455392 40 H 4.919324 7.364943 7.983793 3.631699 5.625144 41 H 6.569766 4.507229 2.584536 2.261185 3.778254 42 H 8.867651 4.502956 2.590950 5.991512 6.106626 43 H 7.360459 2.554612 4.506179 5.763677 5.426616 44 H 4.183685 2.295775 6.144688 3.359310 2.073718 45 H 3.538504 3.824737 6.766939 2.721898 2.044207 46 H 4.193561 4.642368 5.468552 2.623274 5.181300 47 H 3.433487 4.388078 6.569960 3.939848 5.961138 48 H 4.592870 3.471896 4.882124 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433058 0.000000 9 N 9.149674 11.238033 7.628201 0.000000 10 C 1.317537 1.358380 5.739673 9.921915 0.000000 11 C 2.200613 1.319532 5.666053 11.312288 2.087780 12 C 2.439961 3.603120 3.364701 10.017244 3.477301 13 C 3.301194 4.419311 2.967040 9.999653 4.296971 14 C 4.615595 5.900732 2.476407 10.045315 5.734073 15 C 5.743597 6.938584 3.180573 10.374825 6.788862 16 C 4.730069 6.442856 1.300684 8.885558 5.999749 17 C 6.069585 8.068466 2.302822 7.749392 7.381703 18 C 5.264909 7.383025 1.381667 6.857042 6.568145 19 C 8.225397 10.371414 6.488109 1.157412 9.082925 20 C 5.638399 7.871972 2.467404 5.383559 6.859846 21 C 6.542007 8.786762 3.729542 4.825831 7.718054 22 C 7.256052 9.501086 4.874458 3.505118 8.324568 23 C 7.174954 9.385367 5.086530 2.591370 8.152611 24 C 6.358934 8.532198 4.254285 3.505622 7.340943 25 C 5.538185 7.736822 2.876149 4.827002 6.653680 26 C 4.022534 4.375434 4.426657 11.337052 4.657478 27 C 4.394856 4.490081 5.188095 11.514242 4.783105 28 C 5.475418 5.062810 6.534026 12.829531 5.626631 29 C 6.165472 5.513495 7.204906 13.912949 6.296398 30 C 5.906853 5.416535 6.681884 13.776342 6.201188 31 C 4.902550 4.865363 5.356506 12.553125 5.429392 32 H 2.098305 2.151006 6.362245 9.626192 1.081065 33 H 3.229542 2.145963 6.159866 12.257973 3.146822 34 H 3.250979 5.040514 1.919402 8.150762 4.394056 35 H 5.092225 6.131472 3.316626 10.936888 6.147816 36 H 6.944540 8.963010 3.345285 7.701481 8.241118 37 H 6.912735 9.107629 4.065509 5.629621 8.111776 38 H 8.083645 10.306722 5.830598 3.487353 9.119220 39 H 6.614345 8.679268 4.894439 3.488307 7.477612 40 H 5.132578 7.229366 2.532392 5.639946 6.226950 41 H 4.190524 4.564303 4.939430 10.715971 4.592720 42 H 7.110791 6.237342 8.277522 14.915192 7.119305 43 H 6.700326 6.081478 7.437696 14.683025 6.966192 44 H 3.266166 3.955063 4.073606 10.944309 4.121106 45 H 2.527585 4.182785 2.756325 9.188850 3.751503 46 H 5.641511 6.970083 3.005512 9.657311 6.672238 47 H 6.642028 7.926301 3.474376 10.554391 7.748526 48 H 6.090405 6.952463 4.187073 11.338860 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976868 2.526381 1.506942 2.481671 17 C 7.239321 4.809226 4.825227 3.916771 4.664982 18 C 6.686718 4.391034 4.274908 3.672836 4.350957 19 C 10.358902 8.947567 8.922161 8.919691 9.277965 20 C 7.392110 5.362222 5.284753 4.937131 5.489378 21 C 8.368802 6.395404 6.521792 6.142929 6.775344 22 C 9.241279 7.469258 7.585897 7.340147 7.892924 23 C 9.242788 7.657934 7.619934 7.538551 7.942943 24 C 8.368311 6.821648 6.596028 6.599899 6.886223 25 C 7.400609 5.630736 5.344963 5.240325 5.575349 26 C 3.313265 2.515617 1.525463 2.537334 2.997961 27 C 3.739375 3.584012 2.536381 3.621034 3.662624 28 C 4.396828 4.719114 3.806072 4.763638 4.651821 29 C 4.696343 5.076619 4.348426 5.118540 5.091744 30 C 4.358712 4.386319 3.844262 4.417079 4.634069 31 C 3.668596 3.103781 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221924 6.638113 7.639217 33 H 1.080374 2.860539 3.598410 4.874904 5.922676 34 H 4.402956 2.664277 1.930553 2.481556 3.076707 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162189 5.770368 5.884764 4.952557 5.661495 37 H 8.609201 6.547632 6.810477 6.305240 7.047582 38 H 10.073035 8.327181 8.544887 8.268949 8.869987 39 H 8.618428 7.278191 6.937984 7.076282 7.229317 40 H 6.860609 5.149792 4.633890 4.619327 4.804911 41 H 4.035631 3.830584 2.733478 3.865118 3.816591 42 H 5.526367 6.123576 5.431235 6.168405 6.054535 43 H 4.998979 5.062659 4.689747 5.088637 5.344819 44 H 2.720012 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737806 4.183528 46 H 6.080233 4.222731 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884076 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761813 10.288134 6.767202 27 C 4.877259 7.243171 6.561537 10.529915 7.377564 28 C 6.126794 8.530546 7.910203 11.865509 8.754876 29 C 6.576017 8.989351 8.553839 12.909685 9.549054 30 C 5.870178 8.219177 7.962878 12.722579 9.092996 31 C 4.531500 6.861742 6.611894 11.479014 7.764490 32 H 6.786235 7.985492 7.083670 8.881487 7.164875 33 H 5.739794 7.647128 7.230567 11.274420 8.085676 34 H 2.440166 4.189442 3.174842 7.094356 3.780337 35 H 2.120360 4.267170 4.332010 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673275 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774554 6.919997 42 H 7.639167 10.054616 9.629360 13.927625 10.618843 43 H 6.510983 8.775597 8.659551 13.611218 9.864638 44 H 3.387405 5.160527 5.010289 9.858602 6.122775 45 H 2.569725 3.956280 3.547288 8.105664 4.479176 46 H 2.769323 4.791363 4.198133 8.597402 5.102153 47 H 2.685117 4.464722 4.392231 9.448134 5.588231 48 H 3.436938 5.698736 5.407190 10.257769 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070641 9.025596 7.924999 6.718398 27 C 8.702108 9.608976 9.365622 8.151575 7.069289 28 C 10.082210 10.990380 10.724507 9.489499 8.430280 29 C 10.838908 11.846031 11.706388 10.526754 9.387005 30 C 10.316529 11.422567 11.444980 10.360288 9.132846 31 C 8.963034 10.091854 10.173763 9.140340 7.882245 32 H 7.933146 8.371716 8.094777 7.336750 6.840968 33 H 9.088263 10.046486 10.107271 9.217201 8.168669 34 H 5.104763 5.995509 5.839043 4.726585 3.538834 35 H 6.797030 8.065431 8.393813 7.543030 6.170839 36 H 2.929249 4.246310 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056075 8.681111 7.414154 6.432767 42 H 11.915616 12.911997 12.743964 11.543898 10.425605 43 H 11.040878 12.198997 12.304975 11.266952 10.007018 44 H 7.076628 8.228827 8.539782 7.771848 6.543383 45 H 5.409869 6.502995 6.797831 6.086174 4.904915 46 H 6.455268 7.445002 7.325346 6.172337 4.940655 47 H 6.782672 7.941598 8.097414 7.135864 5.821781 48 H 7.837337 8.942431 8.944955 7.838041 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612860 6.429519 7.189279 7.200357 33 H 3.166050 3.689824 4.094485 4.083594 3.606106 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308994 8.318832 9.600984 10.029786 9.215797 37 H 8.331427 9.142343 10.508221 11.151009 10.504471 38 H 10.045924 10.630015 12.013171 12.838793 12.368843 39 H 8.148937 8.191548 9.476924 10.606742 10.581663 40 H 5.904835 6.139077 7.478002 8.484407 8.322687 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319636 3.649045 4.727763 5.433467 5.217273 47 H 4.007836 4.724255 5.633811 5.956962 5.404926 48 H 2.671945 3.194769 3.927323 4.236443 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466181 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434559 5.024656 4.982094 0.000000 35 H 2.827980 7.126647 4.779802 3.483582 0.000000 36 H 7.861026 8.796488 8.574219 5.230106 5.211526 37 H 9.129055 8.394256 9.261548 5.632535 6.806435 38 H 11.022700 9.124425 10.880922 7.017708 8.931500 39 H 9.437536 7.383243 9.494025 5.012693 8.081805 40 H 7.130666 6.480336 7.591253 2.756605 5.632988 41 H 3.363420 5.278907 4.253256 3.182830 4.521330 42 H 3.383811 7.967547 4.847937 6.933366 6.052489 43 H 2.132504 7.986099 4.103009 6.554082 4.562787 44 H 2.800207 5.158835 2.677562 3.644837 2.561069 45 H 4.099031 4.602617 3.783849 2.559402 3.028848 46 H 4.242162 7.415415 6.259521 2.653515 3.060121 47 H 4.428737 8.596353 6.840295 3.881579 2.514093 48 H 3.069374 7.887894 5.750518 3.754533 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814958 10.099476 7.351501 5.456593 42 H 11.091052 12.233262 13.909949 11.582872 9.502747 43 H 9.723366 11.145011 13.113405 11.541151 9.239230 44 H 6.056183 7.087185 9.032633 8.286747 6.107800 45 H 4.864743 5.513123 7.318801 6.656042 4.598807 46 H 5.798907 6.885433 8.468957 6.399617 4.061913 47 H 5.351679 6.963050 8.869694 7.555564 5.164554 48 H 6.691896 8.110853 9.929640 8.105691 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514109 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490854 6.387166 6.050622 4.763284 4.411685 47 H 4.893546 6.870051 5.983101 4.908914 4.829181 48 H 3.557994 5.131488 4.544766 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494601308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000001 0.000005 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000019 0.000003 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1414 581. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000071 0.000000715 0.000000279 2 9 0.000000311 0.000001134 0.000000668 3 9 -0.000000398 0.000000399 -0.000000062 4 8 -0.000000138 -0.000000012 -0.000000168 5 7 0.000000747 -0.000000212 0.000000390 6 7 0.000000684 -0.000000594 0.000000217 7 7 0.000001081 -0.000000546 0.000000461 8 7 -0.000000185 0.000000085 -0.000000101 9 7 -0.000000461 -0.000002138 -0.000001135 10 6 0.000000958 -0.000000741 0.000000243 11 6 0.000000866 -0.000000105 0.000000543 12 6 0.000000547 0.000000276 0.000000399 13 6 0.000000049 0.000000254 0.000000215 14 6 -0.000000161 0.000000672 0.000000129 15 6 -0.000000652 0.000000821 -0.000000062 16 6 -0.000000132 0.000000439 0.000000134 17 6 -0.000000068 0.000000263 0.000000061 18 6 -0.000000178 -0.000000066 -0.000000167 19 6 -0.000000452 -0.000001751 -0.000000996 20 6 -0.000000231 -0.000000513 -0.000000352 21 6 -0.000000083 -0.000000668 -0.000000310 22 6 -0.000000179 -0.000001103 -0.000000531 23 6 -0.000000322 -0.000001368 -0.000000751 24 6 -0.000000488 -0.000001169 -0.000000775 25 6 -0.000000427 -0.000000772 -0.000000578 26 6 0.000000003 0.000000558 0.000000229 27 6 -0.000000179 0.000000368 0.000000051 28 6 -0.000000185 0.000000592 0.000000052 29 6 -0.000000057 0.000000949 0.000000387 30 6 0.000000145 0.000001133 0.000000563 31 6 0.000000201 0.000000952 0.000000403 32 1 0.000001011 -0.000001164 0.000000173 33 1 0.000000945 0.000000206 0.000000668 34 1 -0.000000180 -0.000000132 -0.000000159 35 1 -0.000000013 0.000000957 0.000000379 36 1 -0.000000046 0.000000258 0.000000076 37 1 0.000000070 -0.000000509 -0.000000154 38 1 -0.000000050 -0.000001243 -0.000000518 39 1 -0.000000647 -0.000001361 -0.000000951 40 1 -0.000000531 -0.000000618 -0.000000578 41 1 -0.000000295 0.000000071 -0.000000141 42 1 -0.000000063 0.000001101 0.000000401 43 1 0.000000278 0.000001432 0.000000748 44 1 0.000000673 0.000000473 0.000000611 45 1 0.000000504 0.000000023 0.000000339 46 1 -0.000000773 0.000000563 -0.000000265 47 1 -0.000000768 0.000001064 -0.000000058 48 1 -0.000000658 0.000001026 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002138 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000018 Search for a local minimum. Step number 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= -1.05D-11 DEPred=-3.44D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00265 0.00315 0.00426 0.00499 0.00647 Eigenvalues --- 0.00885 0.01017 0.01346 0.01549 0.01671 Eigenvalues --- 0.01854 0.01988 0.02122 0.02127 0.02146 Eigenvalues --- 0.02177 0.02190 0.02218 0.02232 0.02238 Eigenvalues --- 0.02248 0.02248 0.02265 0.02280 0.02292 Eigenvalues --- 0.02298 0.02305 0.02334 0.02355 0.02484 Eigenvalues --- 0.02531 0.02952 0.03100 0.03445 0.04441 Eigenvalues --- 0.04897 0.04999 0.05274 0.05508 0.05560 Eigenvalues --- 0.05624 0.05972 0.06763 0.07190 0.07380 Eigenvalues --- 0.07568 0.08541 0.08703 0.09642 0.12854 Eigenvalues --- 0.15299 0.15811 0.15889 0.15974 0.15981 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16024 Eigenvalues --- 0.16038 0.16108 0.16315 0.17556 0.17834 Eigenvalues --- 0.19178 0.19704 0.21489 0.22023 0.22330 Eigenvalues --- 0.22765 0.23125 0.23494 0.23512 0.23728 Eigenvalues --- 0.24179 0.24605 0.24983 0.25005 0.25088 Eigenvalues --- 0.25430 0.25760 0.25903 0.27059 0.28083 Eigenvalues --- 0.28456 0.29565 0.29763 0.30636 0.31636 Eigenvalues --- 0.33209 0.33804 0.34477 0.34596 0.34713 Eigenvalues --- 0.34769 0.35074 0.35199 0.35401 0.35513 Eigenvalues --- 0.35547 0.35582 0.35611 0.35663 0.35736 Eigenvalues --- 0.35988 0.36082 0.36174 0.36670 0.37930 Eigenvalues --- 0.40096 0.40880 0.41335 0.42860 0.43052 Eigenvalues --- 0.43634 0.45530 0.46122 0.46367 0.47073 Eigenvalues --- 0.47202 0.47464 0.47724 0.48190 0.48381 Eigenvalues --- 0.48738 0.50242 0.51293 0.51502 0.52648 Eigenvalues --- 0.52889 0.54016 0.55891 0.56861 0.60300 Eigenvalues --- 0.67232 0.69397 1.31050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.34099880D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64557694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 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0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.134305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.926421 6.673791 2 9 0 -1.988849 10.819405 2.821672 3 9 0 2.368146 9.375473 -0.054393 4 8 0 1.084416 8.418270 4.470435 5 7 0 1.125786 11.197754 5.089105 6 7 0 2.143749 10.918683 5.934766 7 7 0 2.701442 12.623939 4.566407 8 7 0 -0.492435 7.381506 6.490009 9 7 0 3.769469 4.254675 11.989879 10 6 0 3.060371 11.797178 5.582691 11 6 0 1.479454 12.213718 4.284222 12 6 0 -0.101773 10.427964 5.116087 13 6 0 -0.055050 9.191346 4.179925 14 6 0 -1.351272 8.339416 4.374022 15 6 0 -1.369241 7.118144 3.444041 16 6 0 -1.478483 7.879643 5.803463 17 6 0 -2.193908 7.228556 8.034221 18 6 0 -0.874599 7.012625 7.765502 19 6 0 2.985455 4.722424 11.278446 20 6 0 0.120965 6.429658 8.682226 21 6 0 -0.114487 6.371201 10.060154 22 6 0 0.818227 5.809897 10.914098 23 6 0 2.013891 5.301715 10.397130 24 6 0 2.264385 5.361697 9.023634 25 6 0 1.322410 5.922178 8.177887 26 6 0 0.070072 9.649267 2.730205 27 6 0 1.179236 9.294619 1.966534 28 6 0 1.283830 9.733943 0.658679 29 6 0 0.321192 10.524501 0.058039 30 6 0 -0.790605 10.885543 0.808426 31 6 0 -0.892529 10.445722 2.114778 32 1 0 4.019165 11.848611 6.079451 33 1 0 0.823871 12.619184 3.527245 34 1 0 0.912124 7.972866 5.323129 35 1 0 -2.207683 8.975058 4.140857 36 1 0 -2.744180 7.002732 8.934822 37 1 0 -1.027569 6.781946 10.475300 38 1 0 0.628892 5.770694 11.980347 39 1 0 3.191625 4.967484 8.624424 40 1 0 1.511131 5.963296 7.112430 41 1 0 1.954118 8.677039 2.399298 42 1 0 0.441630 10.846930 -0.968926 43 1 0 -1.578957 11.502571 0.394469 44 1 0 -0.929809 11.080977 4.841723 45 1 0 -0.239749 10.104715 6.147104 46 1 0 -0.487261 6.499176 3.616926 47 1 0 -2.260355 6.514501 3.627479 48 1 0 -1.377489 7.428148 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918014 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647688 4.234244 4.799819 0.000000 5 N 5.482245 3.871092 5.596404 2.847806 0.000000 6 N 5.977749 5.174899 6.188850 3.085210 1.352505 7 N 7.665855 5.319706 5.658216 4.506843 2.188586 8 N 2.551354 5.245484 7.415391 2.764059 4.375492 9 N 9.341984 12.661356 13.162475 9.004836 10.139827 10 C 7.255122 5.837284 6.174184 4.069218 2.084599 11 C 6.630312 4.014011 5.260131 3.820491 1.343540 12 C 4.117962 2.996434 5.825984 2.421318 1.449209 13 C 4.045222 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994435 5.875231 2.438870 3.849319 15 C 3.697720 3.804022 5.594875 2.960446 5.057135 16 C 1.734535 4.218264 7.165789 2.938628 4.278129 17 C 1.718370 6.333001 9.531382 4.986321 5.953873 18 C 2.540023 6.338342 8.789152 4.083019 5.355366 19 C 8.187359 11.551360 12.266425 7.976356 9.148564 20 C 3.984786 7.620189 9.489792 4.756259 6.054331 21 C 4.699643 8.700309 10.839427 6.072300 7.038837 22 C 6.072252 9.922813 11.637155 6.956671 7.940664 23 C 6.758155 10.190897 11.222982 6.760366 7.982928 24 C 6.291548 9.291980 9.926315 5.609509 7.129971 25 C 4.977346 7.977237 8.988284 4.475748 6.116448 26 C 5.273673 2.369966 3.620786 2.360646 3.012765 27 C 6.427594 3.618425 2.346101 2.654524 3.657216 28 C 7.590325 4.070281 1.346371 4.037356 4.668661 29 C 7.836054 3.613990 2.350091 4.948531 5.139287 30 C 6.924174 2.343784 3.605895 4.797233 4.700451 31 C 5.610813 1.356928 4.059894 3.683476 3.672298 32 H 8.043570 6.911485 6.816620 4.792591 3.126666 33 H 6.810141 3.412980 5.072926 4.313371 2.133313 34 H 4.118319 4.772391 5.745002 0.977321 3.240421 35 H 2.847628 2.278103 6.220825 3.355078 4.117229 36 H 2.453610 7.246249 10.609984 6.049186 6.882179 37 H 4.423347 8.706500 11.363612 6.572400 7.290226 38 H 6.768851 10.780695 12.682839 7.975961 8.785733 39 H 7.115210 9.734178 9.768845 5.796886 7.455363 40 H 4.919326 7.364934 7.983782 3.631683 5.625112 41 H 6.569766 4.507229 2.584536 2.261184 3.778254 42 H 8.867653 4.502956 2.590950 5.991511 6.106626 43 H 7.360464 2.554612 4.506179 5.763676 5.426616 44 H 4.183698 2.295777 6.144689 3.359310 2.073718 45 H 3.538519 3.824739 6.766939 2.721898 2.044207 46 H 4.193555 4.642366 5.468547 2.623273 5.181300 47 H 3.433474 4.388078 6.569959 3.939848 5.961138 48 H 4.592862 3.471893 4.882124 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446278 6.433056 0.000000 9 N 9.149665 11.238024 7.628202 0.000000 10 C 1.317537 1.358380 5.739671 9.921907 0.000000 11 C 2.200613 1.319532 5.666050 11.312280 2.087780 12 C 2.439962 3.603119 3.364698 10.017237 3.477301 13 C 3.301193 4.419311 2.967038 9.999652 4.296971 14 C 4.615595 5.900732 2.476408 10.045316 5.734073 15 C 5.743597 6.938584 3.180578 10.374833 6.788862 16 C 4.730071 6.442859 1.300684 8.885558 5.999751 17 C 6.069598 8.068478 2.302822 7.749391 7.381717 18 C 5.264914 7.383029 1.381667 6.857042 6.568150 19 C 8.225389 10.371407 6.488110 1.157412 9.082918 20 C 5.638399 7.871972 2.467404 5.383559 6.859847 21 C 6.542023 8.786777 3.729543 4.825830 7.718072 22 C 7.256064 9.501097 4.874459 3.505118 8.324581 23 C 7.174949 9.385362 5.086530 2.591370 8.152606 24 C 6.358912 8.532177 4.254284 3.505622 7.340919 25 C 5.538164 7.736803 2.876149 4.827002 6.653659 26 C 4.022532 4.375434 4.426656 11.337051 4.657476 27 C 4.394853 4.490081 5.188094 11.514243 4.783102 28 C 5.475415 5.062810 6.534026 12.829531 5.626628 29 C 6.165469 5.513494 7.204905 13.912949 6.296395 30 C 5.906851 5.416533 6.681884 13.776341 6.201185 31 C 4.902549 4.865362 5.356506 12.553124 5.429390 32 H 2.098305 2.151006 6.362243 9.626182 1.081065 33 H 3.229542 2.145963 6.159863 12.257966 3.146822 34 H 3.250976 5.040513 1.919402 8.150762 4.394053 35 H 5.092225 6.131471 3.316625 10.936887 6.147816 36 H 6.944557 8.963025 3.345285 7.701481 8.241135 37 H 6.912764 9.107657 4.065511 5.629621 8.111808 38 H 8.083665 10.306743 5.830600 3.487353 9.119244 39 H 6.614309 8.679233 4.894438 3.488308 7.477573 40 H 5.132540 7.229332 2.532391 5.639946 6.226912 41 H 4.190520 4.564304 4.939428 10.715972 4.592718 42 H 7.110788 6.237341 8.277521 14.915192 7.119302 43 H 6.700325 6.081476 7.437696 14.683024 6.966190 44 H 3.266166 3.955062 4.073602 10.944302 4.121105 45 H 2.527587 4.182786 2.756321 9.188842 3.751504 46 H 5.641510 6.970083 3.005518 9.657322 6.672237 47 H 6.642027 7.926301 3.474381 10.554399 7.748526 48 H 6.090405 6.952463 4.187078 11.338869 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551711 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976870 2.526381 1.506942 2.481671 17 C 7.239331 4.809235 4.825231 3.916771 4.664978 18 C 6.686721 4.391037 4.274909 3.672836 4.350958 19 C 10.358895 8.947561 8.922160 8.919692 9.277972 20 C 7.392109 5.362221 5.284753 4.937132 5.489381 21 C 8.368814 6.395412 6.521798 6.142931 6.775344 22 C 9.241288 7.469263 7.585901 7.340149 7.892927 23 C 9.242783 7.657929 7.619933 7.538553 7.942950 24 C 8.368293 6.821634 6.596022 6.599900 6.886233 25 C 7.400592 5.630722 5.344956 5.240325 5.575359 26 C 3.313266 2.515617 1.525463 2.537334 2.997961 27 C 3.739378 3.584012 2.536381 3.621034 3.662623 28 C 4.396830 4.719115 3.806072 4.763637 4.651820 29 C 4.696344 5.076620 4.348426 5.118540 5.091743 30 C 4.358712 4.386320 3.844262 4.417079 4.634067 31 C 3.668596 3.103783 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221923 6.638112 7.639216 33 H 1.080374 2.860538 3.598412 4.874904 5.922677 34 H 4.402955 2.664275 1.930553 2.481557 3.076710 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162202 5.770379 5.884768 4.952556 5.661489 37 H 8.609225 6.547649 6.810488 6.305243 7.047579 38 H 10.073051 8.327191 8.544894 8.268952 8.869988 39 H 8.618398 7.278169 6.937973 7.076281 7.229330 40 H 6.860578 5.149768 4.633876 4.619326 4.804924 41 H 4.035633 3.830583 2.733478 3.865117 3.816590 42 H 5.526368 6.123577 5.431235 6.168405 6.054533 43 H 4.998978 5.062660 4.689748 5.088638 5.344817 44 H 2.720010 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183528 46 H 6.080233 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171192 1.091842 48 H 5.884077 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254441 5.761814 10.288133 6.767202 27 C 4.877259 7.243172 6.561537 10.529915 7.377564 28 C 6.126794 8.530547 7.910204 11.865510 8.754876 29 C 6.576017 8.989353 8.553840 12.909684 9.549054 30 C 5.870179 8.219180 7.962879 12.722578 9.092996 31 C 4.531501 6.861745 6.611896 11.479013 7.764491 32 H 6.786237 7.985506 7.083676 8.881479 7.164877 33 H 5.739795 7.647136 7.230569 11.274414 8.085675 34 H 2.440167 4.189445 3.174843 7.094356 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820199 2.742020 2.723897 4.581598 2.158321 38 H 6.858760 5.066110 4.644114 2.672999 3.401445 39 H 6.184529 5.870669 4.631904 2.673275 3.401507 40 H 3.784650 4.022175 2.686877 4.590108 2.148096 41 H 4.899687 7.145388 6.290315 9.774555 6.919997 42 H 7.639167 10.054617 9.629360 13.927625 10.618843 43 H 6.510984 8.775601 8.659553 13.611217 9.864638 44 H 3.387407 5.160536 5.010291 9.858595 6.122773 45 H 2.569727 3.956291 3.547290 8.105657 4.479174 46 H 2.769324 4.791360 4.198136 8.597412 5.102159 47 H 2.685115 4.464713 4.392230 9.448141 5.588233 48 H 3.436938 5.698731 5.407191 10.257777 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031683 9.070646 9.025596 7.924993 6.718392 27 C 8.702114 9.608981 9.365622 8.151569 7.069283 28 C 10.082215 10.990384 10.724507 9.489494 8.430275 29 C 10.838913 11.846036 11.706388 10.526749 9.386999 30 C 10.316535 11.422571 11.444980 10.360283 9.132840 31 C 8.963040 10.091859 10.173763 9.140335 7.882240 32 H 7.933165 8.371732 8.094771 7.336724 6.840945 33 H 9.088273 10.046493 10.107266 9.217185 8.168654 34 H 5.104770 5.995514 5.839043 4.726579 3.538827 35 H 6.797030 8.065431 8.393812 7.543028 6.170838 36 H 2.929247 4.246308 5.260327 5.271300 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263458 9.056080 8.681112 7.414148 6.432761 42 H 11.915621 12.912002 12.743964 11.543893 10.425600 43 H 11.040883 12.199001 12.304974 11.266947 10.007013 44 H 7.076635 8.228831 8.539776 7.771835 6.543369 45 H 5.409878 6.503000 6.797825 6.086159 4.904899 46 H 6.455271 7.445007 7.325356 6.172350 4.940668 47 H 6.782669 7.941597 8.097420 7.135876 5.821793 48 H 7.837339 8.942434 8.944962 7.838052 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612856 6.429514 7.189275 7.200353 33 H 3.166053 3.689829 4.094491 4.083598 3.606109 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094284 36 H 7.308997 8.318833 9.600985 10.029788 9.215801 37 H 8.331437 9.142353 10.508230 11.151018 10.504480 38 H 10.045932 10.630023 12.013179 12.838801 12.368851 39 H 8.148927 8.191538 9.476914 10.606733 10.581654 40 H 5.904823 6.139064 7.477991 8.484396 8.322677 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975772 4.040428 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319634 3.649042 4.727759 5.433463 5.217269 47 H 4.007836 4.724254 5.633810 5.956961 5.404926 48 H 2.671945 3.194769 3.927323 4.236441 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108863 4.161424 0.000000 34 H 4.434559 5.024653 4.982094 0.000000 35 H 2.827982 7.126647 4.779801 3.483583 0.000000 36 H 7.861031 8.796507 8.574230 5.230110 5.211526 37 H 9.129065 8.394291 9.261568 5.632545 6.806436 38 H 11.022707 9.124451 10.880936 7.017716 8.931501 39 H 9.437527 7.383199 9.493999 5.012683 8.081803 40 H 7.130656 6.480295 7.591227 2.756588 5.632986 41 H 3.363420 5.278903 4.253261 3.182829 4.521330 42 H 3.383811 7.967542 4.847942 6.933365 6.052491 43 H 2.132504 7.986096 4.103010 6.554082 4.562789 44 H 2.800209 5.158835 2.677560 3.644835 2.561068 45 H 4.099032 4.602619 3.783848 2.559400 3.028847 46 H 4.242159 7.415413 6.259521 2.653519 3.060121 47 H 4.428737 8.596352 6.840296 3.881582 2.514094 48 H 3.069372 7.887894 5.750519 3.754538 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814967 10.099484 7.351491 5.456579 42 H 11.091053 12.233272 13.909957 11.582863 9.502737 43 H 9.723370 11.145020 13.113412 11.541143 9.239221 44 H 6.056194 7.087201 9.032641 8.286727 6.107778 45 H 4.864756 5.513142 7.318812 6.656019 4.598781 46 H 5.798902 6.885432 8.468961 6.399634 4.061931 47 H 5.351668 6.963041 8.869690 7.555582 5.164573 48 H 6.691890 8.110852 9.929642 8.105704 5.719929 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974886 4.514112 0.000000 45 H 4.571363 7.187004 6.069620 1.770110 0.000000 46 H 3.490850 6.387162 6.050619 4.763284 4.411685 47 H 4.893545 6.870050 5.983101 4.908915 4.829181 48 H 3.557996 5.131486 4.544763 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493299149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3163 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2453 1409. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000115 0.000000742 0.000000243 2 9 0.000000439 0.000001089 0.000000653 3 9 -0.000000337 0.000000397 -0.000000115 4 8 -0.000000145 -0.000000076 -0.000000031 5 7 0.000000683 -0.000000014 0.000000326 6 7 0.000000906 -0.000000625 0.000000321 7 7 0.000000948 -0.000000484 0.000000450 8 7 -0.000000211 -0.000000007 -0.000000137 9 7 -0.000000497 -0.000002117 -0.000001173 10 6 0.000000890 -0.000000887 0.000000323 11 6 0.000001021 -0.000000070 0.000000411 12 6 0.000000338 -0.000000037 0.000000357 13 6 0.000000056 0.000000485 0.000000060 14 6 -0.000000172 0.000000628 0.000000246 15 6 -0.000000598 0.000000883 -0.000000040 16 6 -0.000000305 0.000000510 -0.000000064 17 6 -0.000000095 0.000000279 0.000000035 18 6 -0.000000180 -0.000000092 0.000000030 19 6 -0.000000334 -0.000001831 -0.000000883 20 6 -0.000000216 -0.000000500 -0.000000335 21 6 -0.000000083 -0.000000677 -0.000000367 22 6 -0.000000106 -0.000001082 -0.000000525 23 6 -0.000000453 -0.000001302 -0.000000775 24 6 -0.000000507 -0.000001212 -0.000000807 25 6 -0.000000434 -0.000000770 -0.000000562 26 6 0.000000002 0.000000539 0.000000209 27 6 -0.000000187 0.000000410 0.000000028 28 6 -0.000000215 0.000000541 0.000000239 29 6 -0.000000014 0.000000971 0.000000267 30 6 0.000000134 0.000001156 0.000000512 31 6 0.000000094 0.000000899 0.000000674 32 1 0.000001009 -0.000001128 0.000000171 33 1 0.000000955 0.000000176 0.000000689 34 1 -0.000000157 -0.000000136 -0.000000178 35 1 -0.000000016 0.000000969 0.000000349 36 1 -0.000000016 0.000000275 0.000000087 37 1 0.000000091 -0.000000463 -0.000000150 38 1 -0.000000019 -0.000001205 -0.000000521 39 1 -0.000000663 -0.000001408 -0.000000949 40 1 -0.000000559 -0.000000654 -0.000000595 41 1 -0.000000312 0.000000108 -0.000000185 42 1 -0.000000076 0.000001114 0.000000389 43 1 0.000000253 0.000001442 0.000000728 44 1 0.000000657 0.000000485 0.000000570 45 1 0.000000549 0.000000059 0.000000352 46 1 -0.000000796 0.000000549 -0.000000276 47 1 -0.000000783 0.000001048 -0.000000065 48 1 -0.000000656 0.000001020 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 RMS 0.000000625 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 0.000000067 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 102 189 DE= 3.64D-12 DEPred=-2.13D-12 R=-1.70D+00 Trust test=-1.70D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00287 0.00356 0.00485 0.00620 0.00667 Eigenvalues --- 0.00886 0.01031 0.01326 0.01574 0.01669 Eigenvalues --- 0.01854 0.01988 0.02125 0.02128 0.02157 Eigenvalues --- 0.02177 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02248 0.02265 0.02279 0.02291 Eigenvalues --- 0.02300 0.02325 0.02343 0.02356 0.02480 Eigenvalues --- 0.02533 0.02973 0.03092 0.03446 0.04425 Eigenvalues --- 0.04904 0.05043 0.05265 0.05507 0.05562 Eigenvalues --- 0.05624 0.05975 0.06763 0.07215 0.07380 Eigenvalues --- 0.07640 0.08536 0.08658 0.09637 0.12873 Eigenvalues --- 0.15304 0.15800 0.15864 0.15974 0.15981 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16022 Eigenvalues --- 0.16038 0.16104 0.16311 0.17548 0.17850 Eigenvalues --- 0.19177 0.19709 0.21529 0.22023 0.22302 Eigenvalues --- 0.22872 0.23148 0.23485 0.23504 0.23723 Eigenvalues --- 0.24177 0.24614 0.24982 0.25007 0.25100 Eigenvalues --- 0.25397 0.25763 0.25915 0.26945 0.27966 Eigenvalues --- 0.28466 0.29565 0.29763 0.30636 0.31626 Eigenvalues --- 0.33205 0.33802 0.34477 0.34592 0.34714 Eigenvalues --- 0.34767 0.35070 0.35181 0.35393 0.35513 Eigenvalues --- 0.35546 0.35581 0.35609 0.35652 0.35736 Eigenvalues --- 0.35991 0.36076 0.36161 0.36650 0.37926 Eigenvalues --- 0.40058 0.40811 0.41354 0.42860 0.43017 Eigenvalues --- 0.43629 0.45531 0.46122 0.46366 0.47072 Eigenvalues --- 0.47205 0.47464 0.47702 0.48164 0.48370 Eigenvalues --- 0.48739 0.50202 0.51263 0.51495 0.52565 Eigenvalues --- 0.52887 0.54009 0.55888 0.56769 0.60294 Eigenvalues --- 0.67115 0.69382 1.31028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-9.89865109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86743045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00001 0.00001 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00001 0.00001 1.27170 D6 -0.83568 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93454 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 -0.00000 0.00000 -0.00000 -0.00000 -1.55881 D15 2.58204 -0.00000 0.00000 -0.00000 -0.00000 2.58203 D16 0.54245 0.00000 0.00000 -0.00000 -0.00000 0.54244 D17 1.55322 -0.00000 0.00000 -0.00000 -0.00000 1.55322 D18 -0.58912 -0.00000 0.00000 -0.00000 -0.00000 -0.58912 D19 -2.62870 0.00000 0.00000 -0.00000 -0.00000 -2.62871 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 -0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14055 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0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.532997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978122 7.926454 6.673800 2 9 0 -1.988855 10.819388 2.821664 3 9 0 2.368162 9.375489 -0.054384 4 8 0 1.084421 8.418280 4.470441 5 7 0 1.125769 11.197766 5.089106 6 7 0 2.143729 10.918706 5.934775 7 7 0 2.701417 12.623961 4.566414 8 7 0 -0.492433 7.381495 6.490005 9 7 0 3.769460 4.254635 11.989865 10 6 0 3.060345 11.797207 5.582704 11 6 0 1.479435 12.213729 4.284222 12 6 0 -0.101785 10.427966 5.116084 13 6 0 -0.055048 9.191347 4.179925 14 6 0 -1.351266 8.339408 4.374019 15 6 0 -1.369220 7.118132 3.444043 16 6 0 -1.478479 7.879643 5.803462 17 6 0 -2.193896 7.228589 8.034231 18 6 0 -0.874594 7.012634 7.765504 19 6 0 2.985448 4.722392 11.278436 20 6 0 0.120967 6.429657 8.682225 21 6 0 -0.114462 6.371241 10.060159 22 6 0 0.818249 5.809927 10.914100 23 6 0 2.013887 5.301694 10.397123 24 6 0 2.264359 5.361635 9.023621 25 6 0 1.322387 5.922126 8.177877 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179245 9.294627 1.966538 28 6 0 1.283840 9.733950 0.658683 29 6 0 0.321198 10.524500 0.058038 30 6 0 -0.790605 10.885533 0.808422 31 6 0 -0.892530 10.445713 2.114773 32 1 0 4.019136 11.848650 6.079469 33 1 0 0.823853 12.619188 3.527239 34 1 0 0.912127 7.972868 5.323130 35 1 0 -2.207680 8.975042 4.140846 36 1 0 -2.744165 7.002781 8.934839 37 1 0 -1.027523 6.782027 10.475310 38 1 0 0.628932 5.770757 11.980353 39 1 0 3.191579 4.967380 8.624404 40 1 0 1.511090 5.963213 7.112415 41 1 0 1.954131 8.677054 2.399305 42 1 0 0.441637 10.846929 -0.968926 43 1 0 -1.578961 11.502555 0.394461 44 1 0 -0.929824 11.080972 4.841716 45 1 0 -0.239761 10.104718 6.147101 46 1 0 -0.487238 6.499170 3.616937 47 1 0 -2.260332 6.514484 3.627477 48 1 0 -1.377462 7.428131 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917995 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647682 4.234243 4.799821 0.000000 5 N 5.482213 3.871091 5.596403 2.847806 0.000000 6 N 5.977716 5.174898 6.188854 3.085213 1.352506 7 N 7.665821 5.319708 5.658216 4.506844 2.188586 8 N 2.551354 5.245485 7.415393 2.764061 4.375502 9 N 9.341984 12.661362 13.162474 9.004839 10.139854 10 C 7.255088 5.837285 6.174188 4.069220 2.084599 11 C 6.630281 4.014012 5.260128 3.820491 1.343540 12 C 4.117931 2.996432 5.825984 2.421318 1.449210 13 C 4.045211 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875233 2.438871 3.849320 15 C 3.697740 3.804024 5.594880 2.960445 5.057135 16 C 1.734534 4.218259 7.165791 2.938628 4.278125 17 C 1.718370 6.332988 9.531383 4.986315 5.953848 18 C 2.540022 6.338337 8.789153 4.083017 5.355361 19 C 8.187359 11.551366 12.266424 7.976358 9.148589 20 C 3.984786 7.620188 9.489792 4.756258 6.054336 21 C 4.699644 8.700297 10.839415 6.072284 7.038812 22 C 6.072253 9.922805 11.637144 6.956658 7.940650 23 C 6.758154 10.190901 11.222981 6.760368 7.982948 24 C 6.291546 9.291995 9.926328 5.609526 7.130022 25 C 4.977344 7.977250 8.988297 4.475768 6.116497 26 C 5.273664 2.369966 3.620786 2.360646 3.012766 27 C 6.427590 3.618424 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668661 29 C 7.836049 3.613990 2.350091 4.948532 5.139287 30 C 6.924164 2.343784 3.605895 4.797233 4.700451 31 C 5.610801 1.356928 4.059894 3.683476 3.672298 32 H 8.043536 6.911486 6.816627 4.792595 3.126666 33 H 6.810111 3.412981 5.072918 4.313369 2.133313 34 H 4.118312 4.772390 5.745002 0.977321 3.240428 35 H 2.847626 2.278100 6.220823 3.355078 4.117230 36 H 2.453610 7.246233 10.609984 6.049179 6.882147 37 H 4.423350 8.706478 11.363591 6.572373 7.290172 38 H 6.768853 10.780681 12.682820 7.975941 8.785702 39 H 7.115207 9.734202 9.768869 5.796915 7.455441 40 H 4.919321 7.364958 7.983810 3.631725 5.625193 41 H 6.569766 4.507229 2.584536 2.261186 3.778254 42 H 8.867648 4.502956 2.590950 5.991512 6.106626 43 H 7.360452 2.554612 4.506179 5.763677 5.426615 44 H 4.183664 2.295775 6.144687 3.359310 2.073718 45 H 3.538483 3.824737 6.766939 2.721897 2.044206 46 H 4.193573 4.642370 5.468557 2.623273 5.181301 47 H 3.433506 4.388078 6.569962 3.939847 5.961138 48 H 4.592880 3.471898 4.882125 3.367057 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433066 0.000000 9 N 9.149698 11.238059 7.628201 0.000000 10 C 1.317537 1.358380 5.739681 9.921943 0.000000 11 C 2.200613 1.319532 5.666059 11.312309 2.087780 12 C 2.439962 3.603120 3.364707 10.017257 3.477301 13 C 3.301195 4.419312 2.967042 9.999658 4.296972 14 C 4.615596 5.900733 2.476406 10.045313 5.734074 15 C 5.743598 6.938585 3.180566 10.374812 6.788863 16 C 4.730067 6.442855 1.300684 8.885558 5.999747 17 C 6.069570 8.068451 2.302822 7.749391 7.381688 18 C 5.264907 7.383023 1.381667 6.857042 6.568143 19 C 8.225419 10.371437 6.488109 1.157412 9.082950 20 C 5.638405 7.871977 2.467404 5.383559 6.859852 21 C 6.541992 8.786747 3.729541 4.825831 7.718038 22 C 7.256045 9.501079 4.874457 3.505118 8.324560 23 C 7.174972 9.385385 5.086529 2.591370 8.152631 24 C 6.358975 8.532239 4.254286 3.505622 7.340988 25 C 5.538223 7.736859 2.876151 4.827002 6.653720 26 C 4.022535 4.375435 4.426658 11.337055 4.657480 27 C 4.394857 4.490082 5.188096 11.514244 4.783106 28 C 5.475418 5.062811 6.534027 12.829533 5.626632 29 C 6.165472 5.513496 7.204906 13.912952 6.296399 30 C 5.906853 5.416536 6.681885 13.776345 6.201188 31 C 4.902551 4.865364 5.356507 12.553129 5.429392 32 H 2.098305 2.151006 6.362254 9.626224 1.081065 33 H 3.229542 2.145963 6.159871 12.257993 3.146822 34 H 3.250987 5.040521 1.919403 8.150765 4.394063 35 H 5.092226 6.131472 3.316626 10.936889 6.147817 36 H 6.944520 8.962989 3.345285 7.701480 8.241097 37 H 6.912700 9.107593 4.065506 5.629622 8.111738 38 H 8.083626 10.306701 5.830597 3.487353 9.119199 39 H 6.614406 8.679330 4.894441 3.488307 7.477680 40 H 5.132639 7.229424 2.532395 5.639946 6.227013 41 H 4.190525 4.564304 4.939431 10.715972 4.592722 42 H 7.110791 6.237342 8.277522 14.915194 7.119306 43 H 6.700326 6.081478 7.437697 14.683029 6.966193 44 H 3.266165 3.955063 4.073610 10.944323 4.121105 45 H 2.527585 4.182785 2.756332 9.188864 3.751502 46 H 5.641512 6.970086 3.005503 9.657295 6.672239 47 H 6.642028 7.926302 3.474369 10.554376 7.748527 48 H 6.090405 6.952464 4.187067 11.338847 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544393 1.563219 0.000000 15 C 5.897953 3.918816 2.562575 1.535152 0.000000 16 C 5.462751 2.976865 2.526380 1.506942 2.481671 17 C 7.239306 4.809213 4.825222 3.916771 4.664989 18 C 6.686716 4.391032 4.274907 3.672835 4.350955 19 C 10.358921 8.947579 8.922165 8.919690 9.277953 20 C 7.392114 5.362225 5.284753 4.937130 5.489372 21 C 8.368789 6.395393 6.521785 6.142927 6.775342 22 C 9.241273 7.469253 7.585892 7.340145 7.892919 23 C 9.242804 7.657944 7.619937 7.538550 7.942933 24 C 8.368346 6.821671 6.596040 6.599899 6.886209 25 C 7.400641 5.630758 5.344975 5.240325 5.575336 26 C 3.313266 2.515617 1.525462 2.537334 2.997963 27 C 3.739376 3.584011 2.536381 3.621035 3.662626 28 C 4.396828 4.719114 3.806072 4.763638 4.651824 29 C 4.696342 5.076619 4.348426 5.118540 5.091747 30 C 4.358712 4.386319 3.844261 4.417078 4.634071 31 C 3.668597 3.103781 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221925 6.638114 7.639218 33 H 1.080373 2.860539 3.598410 4.874904 5.922677 34 H 4.402962 2.664281 1.930554 2.481554 3.076701 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162170 5.770352 5.884758 4.952557 5.661503 37 H 8.609170 6.547608 6.810463 6.305236 7.047584 38 H 10.073017 8.327169 8.544878 8.268946 8.869985 39 H 8.618480 7.278225 6.938002 7.076283 7.229298 40 H 6.860658 5.149828 4.633912 4.619329 4.804891 41 H 4.035631 3.830583 2.733479 3.865119 3.816592 42 H 5.526366 6.123576 5.431235 6.168405 6.054537 43 H 4.998979 5.062658 4.689747 5.088637 5.344820 44 H 2.720012 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737806 4.183527 46 H 6.080235 4.222731 2.784163 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869689 6.254434 5.761812 10.288137 6.767202 27 C 4.877260 7.243169 6.561536 10.529917 7.377564 28 C 6.126794 8.530545 7.910203 11.865511 8.754876 29 C 6.576017 8.989348 8.553839 12.909687 9.549054 30 C 5.870177 8.219172 7.962877 12.722582 9.092996 31 C 4.531498 6.861736 6.611892 11.479017 7.764490 32 H 6.786234 7.985476 7.083669 8.881515 7.164883 33 H 5.739792 7.647113 7.230564 11.274437 8.085680 34 H 2.440165 4.189439 3.174840 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820196 2.742027 2.723897 4.581599 2.158321 38 H 6.858759 5.066114 4.644115 2.672999 3.401445 39 H 6.184531 5.870665 4.631904 2.673274 3.401507 40 H 3.784651 4.022170 2.686875 4.590109 2.148096 41 H 4.899689 7.145388 6.290316 9.774555 6.919997 42 H 7.639166 10.054614 9.629359 13.927627 10.618843 43 H 6.510981 8.775592 8.659550 13.611221 9.864638 44 H 3.387401 5.160513 5.010286 9.858614 6.122778 45 H 2.569722 3.956264 3.547284 8.105677 4.479180 46 H 2.769324 4.791370 4.198130 8.597386 5.102145 47 H 2.685118 4.464733 4.392230 9.448120 5.588225 48 H 3.436938 5.698741 5.407188 10.257757 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031671 9.070636 9.025598 7.925009 6.718408 27 C 8.702101 9.608971 9.365623 8.151584 7.069299 28 C 10.082203 10.990374 10.724508 9.489508 8.430289 29 C 10.838901 11.846026 11.706390 10.526763 9.387013 30 C 10.316523 11.422562 11.444982 10.360297 9.132854 31 C 8.963028 10.091850 10.173766 9.140349 7.882254 32 H 7.933129 8.371708 8.094800 7.336801 6.841012 33 H 9.088251 10.046481 10.107284 9.217231 8.168697 34 H 5.104756 5.995504 5.839045 4.726595 3.538847 35 H 6.797029 8.065430 8.393814 7.543032 6.170842 36 H 2.929253 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263446 9.056068 8.681112 7.414163 6.432777 42 H 11.915609 12.911992 12.743966 11.543906 10.425613 43 H 11.040872 12.198993 12.304977 11.266961 10.007026 44 H 7.076619 8.228823 8.539791 7.771870 6.543403 45 H 5.409859 6.502991 6.797842 6.086199 4.904940 46 H 6.455264 7.444994 7.325332 6.172317 4.940637 47 H 6.782674 7.941595 8.097401 7.135843 5.821761 48 H 7.837335 8.942425 8.944944 7.838027 6.554879 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612862 6.429520 7.189280 7.200357 33 H 3.166051 3.689824 4.094484 4.083593 3.606106 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046321 4.094280 36 H 7.308989 8.318830 9.600983 10.029783 9.215792 37 H 8.331413 9.142330 10.508207 11.150996 10.504458 38 H 10.045915 10.630005 12.013161 12.838784 12.368835 39 H 8.148953 8.191564 9.476939 10.606757 10.581677 40 H 5.904853 6.139095 7.478019 8.484422 8.322702 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319639 3.649049 4.727768 5.433472 5.217277 47 H 4.007837 4.724257 5.633813 5.956964 5.404927 48 H 2.671946 3.194769 3.927325 4.236445 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434558 5.024663 4.982098 0.000000 35 H 2.827979 7.126649 4.779801 3.483582 0.000000 36 H 7.861020 8.796467 8.574201 5.230103 5.211526 37 H 9.129042 8.394216 9.261519 5.632522 6.806432 38 H 11.022692 9.124401 10.880907 7.017700 8.931500 39 H 9.437551 7.383320 9.494070 5.012710 8.081809 40 H 7.130682 6.480405 7.591297 2.756630 5.632991 41 H 3.363420 5.278909 4.253255 3.182830 4.521330 42 H 3.383811 7.967548 4.847937 6.933366 6.052488 43 H 2.132504 7.986100 4.103009 6.554082 4.562785 44 H 2.800207 5.158834 2.677562 3.644840 2.561069 45 H 4.099031 4.602617 3.783849 2.559406 3.028850 46 H 4.242165 7.415417 6.259523 2.653507 3.060122 47 H 4.428738 8.596354 6.840296 3.881574 2.514093 48 H 3.069376 7.887895 5.750519 3.754526 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317033 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814945 10.099465 7.351518 5.456613 42 H 11.091049 12.233250 13.909940 11.582886 9.502762 43 H 9.723360 11.144998 13.113397 11.541166 9.239244 44 H 6.056165 7.087162 9.032621 8.286779 6.107831 45 H 4.864723 5.513097 7.318789 6.656077 4.598845 46 H 5.798916 6.885434 8.468952 6.399593 4.061888 47 H 5.351693 6.963061 8.869697 7.555537 5.164525 48 H 6.691904 8.110854 9.929637 8.105673 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514109 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490858 6.387171 6.050626 4.763284 4.411683 47 H 4.893548 6.870053 5.983102 4.908914 4.829181 48 H 3.557994 5.131490 4.544769 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493718934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000000 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000125 0.000000699 0.000000305 2 9 0.000000247 0.000001172 0.000000678 3 9 -0.000000436 0.000000407 -0.000000035 4 8 -0.000000148 0.000000031 -0.000000194 5 7 0.000000680 -0.000000378 0.000000523 6 7 0.000000624 -0.000000608 0.000000116 7 7 0.000001166 -0.000000576 0.000000514 8 7 -0.000000197 0.000000103 -0.000000212 9 7 -0.000000489 -0.000002120 -0.000001146 10 6 0.000000959 -0.000000611 0.000000173 11 6 0.000000862 -0.000000139 0.000000556 12 6 0.000000684 0.000000455 0.000000383 13 6 -0.000000018 0.000000098 0.000000254 14 6 -0.000000144 0.000000752 0.000000077 15 6 -0.000000695 0.000000773 -0.000000080 16 6 0.000000018 0.000000417 0.000000229 17 6 -0.000000058 0.000000236 0.000000087 18 6 -0.000000204 -0.000000036 -0.000000125 19 6 -0.000000383 -0.000001791 -0.000000959 20 6 -0.000000234 -0.000000524 -0.000000385 21 6 -0.000000082 -0.000000674 -0.000000285 22 6 -0.000000285 -0.000001063 -0.000000535 23 6 -0.000000275 -0.000001385 -0.000000771 24 6 -0.000000482 -0.000001154 -0.000000810 25 6 -0.000000476 -0.000000744 -0.000000575 26 6 0.000000091 0.000000577 0.000000222 27 6 -0.000000204 0.000000355 0.000000091 28 6 -0.000000184 0.000000614 -0.000000048 29 6 -0.000000041 0.000000938 0.000000443 30 6 0.000000121 0.000001127 0.000000568 31 6 0.000000250 0.000000963 0.000000285 32 1 0.000001003 -0.000001193 0.000000176 33 1 0.000000929 0.000000231 0.000000647 34 1 -0.000000177 -0.000000141 -0.000000114 35 1 -0.000000002 0.000000932 0.000000397 36 1 -0.000000064 0.000000246 0.000000072 37 1 0.000000066 -0.000000522 -0.000000155 38 1 -0.000000058 -0.000001258 -0.000000510 39 1 -0.000000633 -0.000001343 -0.000000951 40 1 -0.000000511 -0.000000606 -0.000000590 41 1 -0.000000296 0.000000061 -0.000000123 42 1 -0.000000058 0.000001096 0.000000401 43 1 0.000000282 0.000001434 0.000000752 44 1 0.000000648 0.000000455 0.000000624 45 1 0.000000504 0.000000015 0.000000338 46 1 -0.000000758 0.000000579 -0.000000246 47 1 -0.000000759 0.000001075 -0.000000056 48 1 -0.000000657 0.000001028 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000050 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= 5.46D-12 DEPred=-2.53D-11 R=-2.15D-01 Trust test=-2.15D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00287 0.00356 0.00485 0.00620 0.00667 Eigenvalues --- 0.00886 0.01031 0.01326 0.01574 0.01669 Eigenvalues --- 0.01854 0.01988 0.02125 0.02128 0.02157 Eigenvalues --- 0.02177 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02248 0.02265 0.02279 0.02291 Eigenvalues --- 0.02300 0.02325 0.02343 0.02356 0.02480 Eigenvalues --- 0.02533 0.02973 0.03092 0.03446 0.04425 Eigenvalues --- 0.04904 0.05043 0.05265 0.05507 0.05562 Eigenvalues --- 0.05624 0.05975 0.06763 0.07215 0.07380 Eigenvalues --- 0.07640 0.08536 0.08658 0.09637 0.12873 Eigenvalues --- 0.15304 0.15800 0.15864 0.15974 0.15981 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16022 Eigenvalues --- 0.16038 0.16104 0.16311 0.17548 0.17850 Eigenvalues --- 0.19177 0.19709 0.21529 0.22023 0.22302 Eigenvalues --- 0.22872 0.23148 0.23485 0.23504 0.23723 Eigenvalues --- 0.24177 0.24614 0.24982 0.25007 0.25100 Eigenvalues --- 0.25397 0.25763 0.25915 0.26945 0.27966 Eigenvalues --- 0.28466 0.29565 0.29763 0.30636 0.31626 Eigenvalues --- 0.33205 0.33802 0.34477 0.34592 0.34714 Eigenvalues --- 0.34767 0.35070 0.35181 0.35393 0.35513 Eigenvalues --- 0.35546 0.35581 0.35609 0.35652 0.35736 Eigenvalues --- 0.35991 0.36076 0.36161 0.36650 0.37926 Eigenvalues --- 0.40058 0.40811 0.41354 0.42860 0.43017 Eigenvalues --- 0.43629 0.45531 0.46122 0.46366 0.47072 Eigenvalues --- 0.47205 0.47464 0.47702 0.48164 0.48370 Eigenvalues --- 0.48739 0.50202 0.51263 0.51495 0.52565 Eigenvalues --- 0.52887 0.54009 0.55888 0.56769 0.60294 Eigenvalues --- 0.67115 0.69382 1.31028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.29163034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86743049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.033814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926433 6.673795 2 9 0 -1.988852 10.819398 2.821667 3 9 0 2.368153 9.375478 -0.054389 4 8 0 1.084418 8.418274 4.470437 5 7 0 1.125780 11.197759 5.089106 6 7 0 2.143741 10.918692 5.934770 7 7 0 2.701434 12.623947 4.566411 8 7 0 -0.492434 7.381503 6.490008 9 7 0 3.769466 4.254658 11.989873 10 6 0 3.060361 11.797189 5.582697 11 6 0 1.479448 12.213722 4.284222 12 6 0 -0.101778 10.427966 5.116085 13 6 0 -0.055049 9.191347 4.179925 14 6 0 -1.351270 8.339414 4.374021 15 6 0 -1.369234 7.118140 3.444042 16 6 0 -1.478482 7.879644 5.803463 17 6 0 -2.193904 7.228568 8.034225 18 6 0 -0.874597 7.012629 7.765503 19 6 0 2.985453 4.722411 11.278442 20 6 0 0.120966 6.429658 8.682225 21 6 0 -0.114478 6.371216 10.060156 22 6 0 0.818236 5.809908 10.914099 23 6 0 2.013890 5.301707 10.397127 24 6 0 2.264375 5.361674 9.023629 25 6 0 1.322402 5.922159 8.177883 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179240 9.294622 1.966536 28 6 0 1.283834 9.733945 0.658680 29 6 0 0.321195 10.524500 0.058038 30 6 0 -0.790605 10.885538 0.808423 31 6 0 -0.892530 10.445718 2.114775 32 1 0 4.019154 11.848626 6.079460 33 1 0 0.823865 12.619186 3.527242 34 1 0 0.912125 7.972868 5.323130 35 1 0 -2.207682 8.975052 4.140853 36 1 0 -2.744174 7.002749 8.934828 37 1 0 -1.027552 6.781976 10.475304 38 1 0 0.628907 5.770716 11.980349 39 1 0 3.191608 4.967445 8.624415 40 1 0 1.511116 5.963265 7.112424 41 1 0 1.954123 8.677045 2.399301 42 1 0 0.441633 10.846928 -0.968926 43 1 0 -1.578959 11.502563 0.394465 44 1 0 -0.929814 11.080976 4.841719 45 1 0 -0.239755 10.104717 6.147102 46 1 0 -0.487252 6.499175 3.616930 47 1 0 -2.260346 6.514495 3.627480 48 1 0 -1.377480 7.428142 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482234 3.871093 5.596404 2.847805 0.000000 6 N 5.977736 5.174900 6.188852 3.085211 1.352505 7 N 7.665843 5.319709 5.658217 4.506843 2.188586 8 N 2.551354 5.245485 7.415392 2.764059 4.375495 9 N 9.341984 12.661359 13.162474 9.004837 10.139838 10 C 7.255110 5.837286 6.174186 4.069219 2.084599 11 C 6.630302 4.014014 5.260130 3.820491 1.343540 12 C 4.117952 2.996434 5.825984 2.421318 1.449209 13 C 4.045218 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849319 15 C 3.697727 3.804022 5.594878 2.960446 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278127 17 C 1.718370 6.332998 9.531383 4.986318 5.953864 18 C 2.540022 6.338341 8.789153 4.083018 5.355364 19 C 8.187359 11.551363 12.266424 7.976357 9.148574 20 C 3.984786 7.620189 9.489791 4.756258 6.054333 21 C 4.699643 8.700306 10.839422 6.072294 7.038828 22 C 6.072252 9.922811 11.637150 6.956666 7.940659 23 C 6.758154 10.190900 11.222981 6.760367 7.982935 24 C 6.291547 9.291986 9.926319 5.609515 7.129990 25 C 4.977345 7.977242 8.988288 4.475755 6.116466 26 C 5.273670 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654524 3.657217 28 C 7.590325 4.070281 1.346371 4.037357 4.668662 29 C 7.836053 3.613990 2.350091 4.948531 5.139288 30 C 6.924171 2.343784 3.605895 4.797233 4.700452 31 C 5.610810 1.356928 4.059894 3.683476 3.672299 32 H 8.043557 6.911487 6.816624 4.792592 3.126666 33 H 6.810131 3.412982 5.072923 4.313370 2.133313 34 H 4.118317 4.772391 5.745002 0.977321 3.240422 35 H 2.847628 2.278102 6.220825 3.355078 4.117229 36 H 2.453610 7.246244 10.609984 6.049183 6.882168 37 H 4.423348 8.706493 11.363604 6.572390 7.290206 38 H 6.768852 10.780691 12.682831 7.975953 8.785722 39 H 7.115209 9.734187 9.768853 5.796896 7.455392 40 H 4.919324 7.364943 7.983791 3.631698 5.625142 41 H 6.569766 4.507229 2.584536 2.261184 3.778253 42 H 8.867652 4.502956 2.590950 5.991511 6.106627 43 H 7.360460 2.554612 4.506179 5.763676 5.426617 44 H 4.183687 2.295777 6.144688 3.359310 2.073718 45 H 3.538506 3.824739 6.766939 2.721898 2.044207 46 H 4.193561 4.642367 5.468551 2.623273 5.181299 47 H 3.433485 4.388078 6.569961 3.939848 5.961138 48 H 4.592868 3.471894 4.882126 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433059 0.000000 9 N 9.149678 11.238037 7.628202 0.000000 10 C 1.317537 1.358380 5.739674 9.921920 0.000000 11 C 2.200613 1.319532 5.666053 11.312291 2.087780 12 C 2.439962 3.603120 3.364702 10.017246 3.477301 13 C 3.301194 4.419312 2.967040 9.999655 4.296972 14 C 4.615595 5.900733 2.476407 10.045315 5.734073 15 C 5.743598 6.938585 3.180573 10.374825 6.788863 16 C 4.730069 6.442857 1.300684 8.885558 5.999749 17 C 6.069587 8.068468 2.302822 7.749391 7.381706 18 C 5.264911 7.383027 1.381667 6.857042 6.568147 19 C 8.225401 10.371418 6.488109 1.157412 9.082930 20 C 5.638401 7.871974 2.467404 5.383559 6.859848 21 C 6.542011 8.786765 3.729542 4.825831 7.718058 22 C 7.256057 9.501090 4.874458 3.505118 8.324573 23 C 7.174957 9.385370 5.086530 2.591370 8.152615 24 C 6.358935 8.532200 4.254285 3.505622 7.340944 25 C 5.538185 7.736823 2.876149 4.827002 6.653681 26 C 4.022534 4.375435 4.426657 11.337053 4.657479 27 C 4.394855 4.490082 5.188095 11.514243 4.783104 28 C 5.475416 5.062811 6.534026 12.829531 5.626630 29 C 6.165471 5.513496 7.204906 13.912950 6.296398 30 C 5.906853 5.416536 6.681884 13.776343 6.201188 31 C 4.902551 4.865364 5.356506 12.553127 5.429393 32 H 2.098305 2.151006 6.362246 9.626197 1.081065 33 H 3.229542 2.145963 6.159866 12.257977 3.146822 34 H 3.250978 5.040515 1.919402 8.150763 4.394056 35 H 5.092225 6.131472 3.316625 10.936888 6.147816 36 H 6.944543 8.963012 3.345285 7.701481 8.241121 37 H 6.912740 9.107633 4.065509 5.629621 8.111781 38 H 8.083651 10.306727 5.830599 3.487353 9.119227 39 H 6.614345 8.679268 4.894439 3.488307 7.477612 40 H 5.132576 7.229365 2.532392 5.639946 6.226949 41 H 4.190522 4.564304 4.939429 10.715971 4.592719 42 H 7.110790 6.237343 8.277521 14.915192 7.119305 43 H 6.700327 6.081480 7.437697 14.683026 6.966193 44 H 3.266166 3.955062 4.073606 10.944312 4.121105 45 H 2.527586 4.182785 2.756325 9.188852 3.751503 46 H 5.641510 6.970084 3.005513 9.657312 6.672238 47 H 6.642027 7.926302 3.474376 10.554389 7.748526 48 H 6.090405 6.952465 4.187074 11.338861 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526381 1.506942 2.481671 17 C 7.239323 4.809228 4.825228 3.916771 4.664982 18 C 6.686720 4.391036 4.274908 3.672836 4.350957 19 C 10.358905 8.947569 8.922162 8.919691 9.277965 20 C 7.392111 5.362223 5.284753 4.937131 5.489378 21 C 8.368805 6.395406 6.521793 6.142930 6.775343 22 C 9.241283 7.469260 7.585898 7.340148 7.892923 23 C 9.242791 7.657936 7.619935 7.538552 7.942943 24 C 8.368312 6.821649 6.596028 6.599899 6.886223 25 C 7.400610 5.630736 5.344963 5.240325 5.575350 26 C 3.313267 2.515617 1.525463 2.537334 2.997961 27 C 3.739377 3.584011 2.536381 3.621034 3.662624 28 C 4.396829 4.719114 3.806072 4.763638 4.651821 29 C 4.696344 5.076619 4.348426 5.118540 5.091744 30 C 4.358714 4.386320 3.844262 4.417079 4.634068 31 C 3.668598 3.103782 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221924 6.638113 7.639217 33 H 1.080374 2.860538 3.598411 4.874905 5.922678 34 H 4.402957 2.664277 1.930553 2.481556 3.076708 35 H 4.909629 2.738040 2.163824 1.091717 2.153292 36 H 8.162191 5.770370 5.884765 4.952557 5.661494 37 H 8.609205 6.547635 6.810479 6.305240 7.047581 38 H 10.073039 8.327184 8.544889 8.268950 8.869986 39 H 8.618428 7.278191 6.937984 7.076281 7.229318 40 H 6.860608 5.149791 4.633889 4.619327 4.804911 41 H 4.035632 3.830583 2.733478 3.865118 3.816591 42 H 5.526369 6.123576 5.431235 6.168405 6.054535 43 H 4.998981 5.062660 4.689748 5.088637 5.344818 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176728 2.737806 4.183527 46 H 6.080233 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717338 1.398343 26 C 3.869690 6.254439 5.761814 10.288135 6.767202 27 C 4.877259 7.243171 6.561537 10.529915 7.377564 28 C 6.126794 8.530547 7.910203 11.865509 8.754876 29 C 6.576017 8.989351 8.553840 12.909685 9.549054 30 C 5.870178 8.219178 7.962879 12.722580 9.092997 31 C 4.531501 6.861743 6.611895 11.479015 7.764491 32 H 6.786235 7.985495 7.083672 8.881492 7.164878 33 H 5.739794 7.647129 7.230568 11.274423 8.085677 34 H 2.440166 4.189443 3.174842 7.094357 3.780338 35 H 2.120359 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673275 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774554 6.919997 42 H 7.639167 10.054617 9.629360 13.927626 10.618843 43 H 6.510983 8.775599 8.659552 13.611219 9.864638 44 H 3.387406 5.160530 5.010291 9.858604 6.122777 45 H 2.569725 3.956282 3.547289 8.105667 4.479177 46 H 2.769324 4.791363 4.198134 8.597402 5.102154 47 H 2.685116 4.464719 4.392229 9.448132 5.588229 48 H 3.436938 5.698735 5.407189 10.257769 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070642 9.025597 7.924999 6.718397 27 C 8.702109 9.608977 9.365622 8.151574 7.069288 28 C 10.082211 10.990380 10.724507 9.489498 8.430279 29 C 10.838909 11.846032 11.706389 10.526754 9.387004 30 C 10.316531 11.422568 11.444981 10.360288 9.132845 31 C 8.963036 10.091856 10.173764 9.140340 7.882245 32 H 7.933150 8.371722 8.094781 7.336752 6.840969 33 H 9.088266 10.046489 10.107273 9.217202 8.168670 34 H 5.104764 5.995510 5.839043 4.726585 3.538834 35 H 6.797030 8.065431 8.393813 7.543030 6.170839 36 H 2.929249 4.246310 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056075 8.681111 7.414152 6.432766 42 H 11.915617 12.911998 12.743964 11.543897 10.425604 43 H 11.040880 12.198999 12.304976 11.266952 10.007018 44 H 7.076631 8.228830 8.539784 7.771849 6.543383 45 H 5.409872 6.502998 6.797833 6.086175 4.904915 46 H 6.455269 7.445002 7.325347 6.172337 4.940656 47 H 6.782670 7.941595 8.097412 7.135862 5.821780 48 H 7.837337 8.942431 8.944955 7.838042 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612859 6.429518 7.189279 7.200357 33 H 3.166053 3.689827 4.094488 4.083597 3.606109 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308995 8.318832 9.600985 10.029787 9.215799 37 H 8.331429 9.142344 10.508222 11.151010 10.504473 38 H 10.045926 10.630016 12.013172 12.838795 12.368846 39 H 8.148936 8.191547 9.476922 10.606741 10.581662 40 H 5.904833 6.139075 7.478000 8.484405 8.322686 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649044 4.727761 5.433465 5.217271 47 H 4.007836 4.724256 5.633812 5.956963 5.404927 48 H 2.671946 3.194771 3.927325 4.236443 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024655 4.982095 0.000000 35 H 2.827981 7.126647 4.779802 3.483583 0.000000 36 H 7.861028 8.796491 8.574220 5.230107 5.211526 37 H 9.129057 8.394262 9.261551 5.632536 6.806435 38 H 11.022702 9.124432 10.880926 7.017710 8.931501 39 H 9.437535 7.383243 9.494025 5.012693 8.081805 40 H 7.130665 6.480335 7.591252 2.756604 5.632987 41 H 3.363420 5.278905 4.253258 3.182829 4.521331 42 H 3.383811 7.967546 4.847941 6.933366 6.052490 43 H 2.132504 7.986100 4.103012 6.554082 4.562788 44 H 2.800208 5.158835 2.677560 3.644837 2.561069 45 H 4.099032 4.602618 3.783848 2.559402 3.028847 46 H 4.242160 7.415414 6.259521 2.653516 3.060121 47 H 4.428737 8.596353 6.840296 3.881579 2.514094 48 H 3.069373 7.887896 5.750520 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814958 10.099476 7.351500 5.456590 42 H 11.091052 12.233264 13.909951 11.582870 9.502746 43 H 9.723367 11.145013 13.113408 11.541151 9.239229 44 H 6.056186 7.087188 9.032636 8.286747 6.107799 45 H 4.864745 5.513127 7.318805 6.656042 4.598806 46 H 5.798907 6.885433 8.468957 6.399618 4.061914 47 H 5.351676 6.963047 8.869691 7.555563 5.164554 48 H 6.691895 8.110852 9.929640 8.105692 5.719918 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571363 7.187004 6.069620 1.770110 0.000000 46 H 3.490853 6.387164 6.050620 4.763284 4.411684 47 H 4.893547 6.870052 5.983101 4.908915 4.829181 48 H 3.557997 5.131488 4.544764 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492783566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000000 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3379 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3347 934. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000015 0.000000785 0.000000257 2 9 0.000000405 0.000001102 0.000000649 3 9 -0.000000341 0.000000396 -0.000000108 4 8 -0.000000155 -0.000000055 -0.000000088 5 7 0.000000772 -0.000000055 0.000000285 6 7 0.000000783 -0.000000585 0.000000298 7 7 0.000001004 -0.000000453 0.000000383 8 7 -0.000000215 -0.000000040 -0.000000028 9 7 -0.000000347 -0.000002213 -0.000001035 10 6 0.000000925 -0.000000919 0.000000356 11 6 0.000000868 -0.000000109 0.000000500 12 6 0.000000423 0.000000062 0.000000366 13 6 0.000000069 0.000000462 0.000000108 14 6 -0.000000174 0.000000636 0.000000167 15 6 -0.000000603 0.000000849 -0.000000064 16 6 -0.000000219 0.000000452 0.000000031 17 6 -0.000000016 0.000000297 0.000000037 18 6 -0.000000159 -0.000000076 -0.000000116 19 6 -0.000000778 -0.000001564 -0.000001283 20 6 -0.000000242 -0.000000483 -0.000000384 21 6 -0.000000055 -0.000000678 -0.000000320 22 6 0.000000101 -0.000001166 -0.000000576 23 6 -0.000000312 -0.000001384 -0.000000656 24 6 -0.000000547 -0.000001236 -0.000000590 25 6 -0.000000400 -0.000000802 -0.000000546 26 6 0.000000010 0.000000530 0.000000218 27 6 -0.000000193 0.000000405 0.000000048 28 6 -0.000000214 0.000000556 0.000000206 29 6 -0.000000024 0.000000965 0.000000297 30 6 0.000000130 0.000001148 0.000000532 31 6 0.000000130 0.000000904 0.000000611 32 1 0.000001021 -0.000001130 0.000000176 33 1 0.000000973 0.000000179 0.000000693 34 1 -0.000000169 -0.000000148 -0.000000180 35 1 -0.000000028 0.000000966 0.000000361 36 1 -0.000000031 0.000000283 0.000000094 37 1 0.000000075 -0.000000435 -0.000000145 38 1 -0.000000032 -0.000001175 -0.000000555 39 1 -0.000000705 -0.000001410 -0.000000966 40 1 -0.000000570 -0.000000666 -0.000000598 41 1 -0.000000304 0.000000101 -0.000000173 42 1 -0.000000073 0.000001110 0.000000390 43 1 0.000000256 0.000001436 0.000000730 44 1 0.000000670 0.000000467 0.000000588 45 1 0.000000539 0.000000059 0.000000347 46 1 -0.000000791 0.000000554 -0.000000268 47 1 -0.000000786 0.000001052 -0.000000062 48 1 -0.000000657 0.000001023 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000092 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 102 191 DE= -1.59D-11 DEPred=-1.03D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00288 0.00366 0.00486 0.00620 0.00784 Eigenvalues --- 0.00888 0.01055 0.01330 0.01608 0.01669 Eigenvalues --- 0.01856 0.01988 0.02126 0.02130 0.02163 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02248 0.02265 0.02278 0.02291 Eigenvalues --- 0.02300 0.02327 0.02354 0.02370 0.02481 Eigenvalues --- 0.02533 0.02973 0.03087 0.03442 0.04420 Eigenvalues --- 0.04903 0.05090 0.05262 0.05502 0.05563 Eigenvalues --- 0.05623 0.05984 0.06764 0.07227 0.07380 Eigenvalues --- 0.07653 0.08532 0.08626 0.09635 0.12866 Eigenvalues --- 0.15304 0.15762 0.15856 0.15973 0.15979 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16021 Eigenvalues --- 0.16038 0.16096 0.16307 0.17551 0.17859 Eigenvalues --- 0.19187 0.19723 0.21546 0.22022 0.22268 Eigenvalues --- 0.22897 0.23139 0.23483 0.23513 0.23724 Eigenvalues --- 0.24175 0.24617 0.24982 0.25007 0.25097 Eigenvalues --- 0.25404 0.25769 0.25939 0.26880 0.27965 Eigenvalues --- 0.28457 0.29577 0.29763 0.30636 0.31595 Eigenvalues --- 0.33205 0.33725 0.34477 0.34591 0.34714 Eigenvalues --- 0.34767 0.35065 0.35159 0.35361 0.35513 Eigenvalues --- 0.35544 0.35580 0.35609 0.35642 0.35736 Eigenvalues --- 0.35984 0.36057 0.36137 0.36649 0.37926 Eigenvalues --- 0.39921 0.40786 0.41302 0.42850 0.43035 Eigenvalues --- 0.43631 0.45536 0.46121 0.46312 0.47071 Eigenvalues --- 0.47209 0.47464 0.47694 0.48140 0.48370 Eigenvalues --- 0.48723 0.50185 0.51195 0.51458 0.52514 Eigenvalues --- 0.52887 0.53988 0.55871 0.56380 0.60256 Eigenvalues --- 0.66993 0.69227 1.30960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.83574439D-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= 2.88241886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -1.07961 D48 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00996 D49 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D50 2.06771 0.00000 0.00000 -0.00000 -0.00000 2.06771 D51 -1.05847 0.00000 0.00000 0.00000 0.00000 -1.05847 D52 -2.10662 -0.00000 0.00000 -0.00000 -0.00000 -2.10662 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00373 -0.00000 0.00000 0.00000 0.00000 1.00373 D55 3.09775 -0.00000 0.00000 0.00000 0.00000 3.09776 D56 -1.09494 -0.00000 0.00000 0.00000 0.00000 -1.09493 D57 -1.14028 0.00000 0.00000 0.00000 0.00000 -1.14027 D58 0.95375 0.00000 0.00000 0.00000 0.00000 0.95376 D59 3.04425 0.00000 0.00000 0.00000 0.00000 3.04425 D60 3.08035 -0.00000 0.00000 0.00000 0.00000 3.08035 D61 -1.10880 -0.00000 0.00000 0.00000 0.00000 -1.10880 D62 0.98169 -0.00000 0.00000 0.00000 0.00000 0.98169 D63 2.38683 -0.00000 0.00000 -0.00003 -0.00003 2.38679 D64 -0.78614 -0.00000 0.00000 -0.00002 -0.00002 -0.78617 D65 -1.74345 -0.00000 0.00000 -0.00003 -0.00003 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D84 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11767 -0.00000 0.00000 0.00000 0.00000 -3.11767 D88 0.01491 0.00000 0.00000 0.00000 0.00000 0.01491 D89 3.13848 0.00000 0.00000 0.00000 0.00000 3.13849 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D92 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D93 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D94 0.00339 0.00000 0.00000 0.00000 0.00000 0.00340 D95 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00351 D96 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12677 D102 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.876037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926468 6.673805 2 9 0 -1.988858 10.819381 2.821659 3 9 0 2.368170 9.375495 -0.054379 4 8 0 1.084424 8.418284 4.470444 5 7 0 1.125761 11.197772 5.089107 6 7 0 2.143720 10.918716 5.934778 7 7 0 2.701405 12.623972 4.566417 8 7 0 -0.492433 7.381491 6.490004 9 7 0 3.769456 4.254616 11.989858 10 6 0 3.060334 11.797220 5.582708 11 6 0 1.479425 12.213736 4.284222 12 6 0 -0.101790 10.427968 5.116083 13 6 0 -0.055048 9.191348 4.179925 14 6 0 -1.351263 8.339405 4.374018 15 6 0 -1.369211 7.118127 3.444045 16 6 0 -1.478477 7.879643 5.803462 17 6 0 -2.193892 7.228603 8.034236 18 6 0 -0.874592 7.012637 7.765505 19 6 0 2.985445 4.722377 11.278430 20 6 0 0.120968 6.429656 8.682225 21 6 0 -0.114451 6.371259 10.060161 22 6 0 0.818259 5.809940 10.914101 23 6 0 2.013886 5.301684 10.397119 24 6 0 2.264347 5.361606 9.023615 25 6 0 1.322377 5.922103 8.177873 26 6 0 0.070076 9.649267 2.730205 27 6 0 1.179250 9.294630 1.966540 28 6 0 1.283845 9.733953 0.658685 29 6 0 0.321201 10.524499 0.058038 30 6 0 -0.790604 10.885529 0.808419 31 6 0 -0.892531 10.445709 2.114771 32 1 0 4.019124 11.848667 6.079475 33 1 0 0.823843 12.619191 3.527238 34 1 0 0.912128 7.972870 5.323131 35 1 0 -2.207679 8.975036 4.140842 36 1 0 -2.744158 7.002802 8.934847 37 1 0 -1.027503 6.782062 10.475315 38 1 0 0.628950 5.770784 11.980356 39 1 0 3.191558 4.967334 8.624394 40 1 0 1.511072 5.963176 7.112408 41 1 0 1.954137 8.677061 2.399310 42 1 0 0.441641 10.846927 -0.968926 43 1 0 -1.578961 11.502547 0.394456 44 1 0 -0.929831 11.080971 4.841713 45 1 0 -0.239767 10.104720 6.147100 46 1 0 -0.487227 6.499168 3.616942 47 1 0 -2.260321 6.514477 3.627477 48 1 0 -1.377451 7.428124 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917988 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647679 4.234243 4.799821 0.000000 5 N 5.482199 3.871092 5.596402 2.847806 0.000000 6 N 5.977702 5.174899 6.188854 3.085214 1.352506 7 N 7.665807 5.319708 5.658216 4.506845 2.188586 8 N 2.551354 5.245486 7.415393 2.764062 4.375507 9 N 9.341983 12.661366 13.162472 9.004839 10.139867 10 C 7.255074 5.837285 6.174188 4.069221 2.084599 11 C 6.630267 4.014013 5.260127 3.820491 1.343540 12 C 4.117919 2.996433 5.825983 2.421318 1.449210 13 C 4.045206 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438871 3.849320 15 C 3.697749 3.804025 5.594882 2.960444 5.057135 16 C 1.734534 4.218257 7.165792 2.938627 4.278123 17 C 1.718370 6.332984 9.531383 4.986312 5.953838 18 C 2.540022 6.338336 8.789152 4.083015 5.355359 19 C 8.187359 11.551369 12.266422 7.976359 9.148600 20 C 3.984786 7.620189 9.489791 4.756258 6.054340 21 C 4.699645 8.700294 10.839408 6.072278 7.038802 22 C 6.072254 9.922803 11.637137 6.956653 7.940645 23 C 6.758154 10.190904 11.222980 6.760368 7.982957 24 C 6.291546 9.292003 9.926332 5.609534 7.130046 25 C 4.977343 7.977257 8.988302 4.475776 6.116520 26 C 5.273661 2.369966 3.620787 2.360646 3.012766 27 C 6.427589 3.618425 2.346101 2.654525 3.657216 28 C 7.590322 4.070281 1.346371 4.037357 4.668660 29 C 7.836047 3.613990 2.350091 4.948532 5.139286 30 C 6.924161 2.343784 3.605895 4.797233 4.700451 31 C 5.610797 1.356928 4.059894 3.683476 3.672298 32 H 8.043522 6.911486 6.816627 4.792596 3.126666 33 H 6.810098 3.412982 5.072917 4.313370 2.133313 34 H 4.118310 4.772390 5.745001 0.977321 3.240432 35 H 2.847626 2.278099 6.220823 3.355078 4.117230 36 H 2.453611 7.246228 10.609984 6.049175 6.882134 37 H 4.423351 8.706469 11.363580 6.572362 7.290149 38 H 6.768854 10.780676 12.682810 7.975932 8.785689 39 H 7.115206 9.734213 9.768877 5.796928 7.455476 40 H 4.919320 7.364969 7.983820 3.631744 5.625230 41 H 6.569766 4.507229 2.584536 2.261186 3.778253 42 H 8.867647 4.502956 2.590950 5.991512 6.106625 43 H 7.360448 2.554612 4.506179 5.763677 5.426615 44 H 4.183649 2.295776 6.144687 3.359310 2.073718 45 H 3.538469 3.824738 6.766938 2.721897 2.044206 46 H 4.193581 4.642371 5.468561 2.623273 5.181301 47 H 3.433520 4.388079 6.569964 3.939847 5.961138 48 H 4.592888 3.471900 4.882127 3.367055 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446295 6.433070 0.000000 9 N 9.149713 11.238076 7.628200 0.000000 10 C 1.317537 1.358380 5.739686 9.921961 0.000000 11 C 2.200613 1.319532 5.666064 11.312323 2.087780 12 C 2.439961 3.603120 3.364711 10.017266 3.477301 13 C 3.301195 4.419312 2.967044 9.999660 4.296973 14 C 4.615596 5.900734 2.476405 10.045312 5.734075 15 C 5.743598 6.938586 3.180561 10.374802 6.788863 16 C 4.730066 6.442853 1.300684 8.885557 5.999746 17 C 6.069558 8.068439 2.302822 7.749391 7.381676 18 C 5.264905 7.383021 1.381667 6.857041 6.568141 19 C 8.225433 10.371452 6.488108 1.157412 9.082966 20 C 5.638408 7.871981 2.467404 5.383558 6.859856 21 C 6.541980 8.786735 3.729539 4.825831 7.718025 22 C 7.256039 9.501072 4.874456 3.505118 8.324552 23 C 7.174984 9.385397 5.086529 2.591370 8.152644 24 C 6.359004 8.532268 4.254286 3.505621 7.341019 25 C 5.538251 7.736885 2.876152 4.827001 6.653749 26 C 4.022535 4.375436 4.426659 11.337057 4.657480 27 C 4.394857 4.490082 5.188096 11.514244 4.783106 28 C 5.475418 5.062811 6.534027 12.829532 5.626632 29 C 6.165472 5.513496 7.204907 13.912952 6.296399 30 C 5.906853 5.416536 6.681885 13.776347 6.201189 31 C 4.902551 4.865365 5.356508 12.553132 5.429393 32 H 2.098306 2.151006 6.362259 9.626244 1.081065 33 H 3.229542 2.145963 6.159875 12.258006 3.146822 34 H 3.250991 5.040525 1.919403 8.150766 4.394067 35 H 5.092227 6.131473 3.316627 10.936890 6.147818 36 H 6.944505 8.962974 3.345285 7.701480 8.241081 37 H 6.912673 9.107566 4.065504 5.629622 8.111709 38 H 8.083610 10.306685 5.830595 3.487353 9.119181 39 H 6.614450 8.679375 4.894442 3.488306 7.477728 40 H 5.132684 7.229466 2.532398 5.639946 6.227060 41 H 4.190525 4.564304 4.939431 10.715971 4.592722 42 H 7.110791 6.237342 8.277522 14.915194 7.119306 43 H 6.700327 6.081479 7.437697 14.683032 6.966193 44 H 3.266165 3.955063 4.073614 10.944332 4.121105 45 H 2.527584 4.182785 2.756338 9.188874 3.751501 46 H 5.641512 6.970087 3.005496 9.657281 6.672240 47 H 6.642028 7.926303 3.474364 10.554364 7.748528 48 H 6.090405 6.952465 4.187063 11.338837 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563219 0.000000 15 C 5.897953 3.918816 2.562575 1.535152 0.000000 16 C 5.462749 2.976863 2.526379 1.506942 2.481672 17 C 7.239296 4.809204 4.825218 3.916771 4.664993 18 C 6.686714 4.391030 4.274905 3.672834 4.350954 19 C 10.358933 8.947587 8.922167 8.919688 9.277944 20 C 7.392118 5.362227 5.284754 4.937130 5.489368 21 C 8.368778 6.395386 6.521779 6.142925 6.775340 22 C 9.241267 7.469249 7.585888 7.340143 7.892916 23 C 9.242814 7.657951 7.619939 7.538549 7.942925 24 C 8.368370 6.821688 6.596047 6.599899 6.886197 25 C 7.400663 5.630775 5.344983 5.240325 5.575325 26 C 3.313266 2.515617 1.525462 2.537334 2.997963 27 C 3.739376 3.584011 2.536381 3.621036 3.662627 28 C 4.396827 4.719114 3.806072 4.763639 4.651825 29 C 4.696342 5.076618 4.348426 5.118540 5.091749 30 C 4.358712 4.386319 3.844261 4.417078 4.634072 31 C 3.668597 3.103781 2.557276 3.122684 3.614831 32 H 3.131498 4.464129 5.221926 6.638115 7.639219 33 H 1.080373 2.860539 3.598411 4.874905 5.922678 34 H 4.402965 2.664283 1.930554 2.481552 3.076696 35 H 4.909630 2.738042 2.163825 1.091717 2.153292 36 H 8.162156 5.770340 5.884754 4.952557 5.661509 37 H 8.609146 6.547590 6.810452 6.305233 7.047586 38 H 10.073004 8.327159 8.544871 8.268944 8.869982 39 H 8.618517 7.278249 6.938015 7.076283 7.229284 40 H 6.860695 5.149855 4.633928 4.619330 4.804876 41 H 4.035631 3.830583 2.733479 3.865120 3.816593 42 H 5.526366 6.123575 5.431235 6.168405 6.054539 43 H 4.998979 5.062659 4.689747 5.088637 5.344822 44 H 2.720012 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176729 2.737806 4.183527 46 H 6.080236 4.222730 2.784163 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717550 3.027125 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433957 2.792189 24 C 5.542439 4.933603 3.763201 2.452099 2.418956 25 C 4.161079 3.753894 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761811 10.288138 6.767202 27 C 4.877260 7.243168 6.561535 10.529916 7.377564 28 C 6.126795 8.530544 7.910202 11.865510 8.754875 29 C 6.576017 8.989347 8.553838 12.909687 9.549053 30 C 5.870176 8.219170 7.962876 12.722583 9.092996 31 C 4.531498 6.861733 6.611891 11.479019 7.764490 32 H 6.786233 7.985465 7.083667 8.881534 7.164887 33 H 5.739790 7.647104 7.230563 11.274448 8.085683 34 H 2.440164 4.189436 3.174839 7.094359 3.780337 35 H 2.120360 4.267169 4.332010 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742030 2.723897 4.581599 2.158321 38 H 6.858758 5.066116 4.644115 2.672999 3.401445 39 H 6.184532 5.870664 4.631903 2.673274 3.401507 40 H 3.784652 4.022167 2.686875 4.590108 2.148096 41 H 4.899690 7.145387 6.290315 9.774554 6.919996 42 H 7.639166 10.054612 9.629358 13.927627 10.618843 43 H 6.510980 8.775589 8.659549 13.611223 9.864638 44 H 3.387399 5.160503 5.010284 9.858622 6.122780 45 H 2.569719 3.956252 3.547283 8.105687 4.479183 46 H 2.769324 4.791374 4.198128 8.597374 5.102139 47 H 2.685119 4.464741 4.392230 9.448109 5.588220 48 H 3.436939 5.698745 5.407186 10.257747 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031665 9.070632 9.025599 7.925015 6.718415 27 C 8.702095 9.608965 9.365623 8.151589 7.069305 28 C 10.082197 10.990368 10.724507 9.489513 8.430294 29 C 10.838896 11.846021 11.706390 10.526768 9.387018 30 C 10.316518 11.422558 11.444984 10.360303 9.132860 31 C 8.963023 10.091846 10.173767 9.140356 7.882261 32 H 7.933115 8.371700 8.094814 7.336836 6.841044 33 H 9.088242 10.046476 10.107293 9.217253 8.168717 34 H 5.104750 5.995499 5.839045 4.726602 3.538855 35 H 6.797029 8.065430 8.393814 7.543034 6.170844 36 H 2.929256 4.246314 5.260325 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263439 9.056062 8.681111 7.414168 6.432783 42 H 11.915604 12.911987 12.743965 11.543911 10.425618 43 H 11.040868 12.198990 12.304979 11.266967 10.007032 44 H 7.076612 8.228820 8.539798 7.771886 6.543418 45 H 5.409851 6.502987 6.797850 6.086218 4.904958 46 H 6.455261 7.444988 7.325321 6.172302 4.940623 47 H 6.782676 7.941594 8.097392 7.135827 5.821747 48 H 7.837332 8.942421 8.944936 7.838016 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612863 6.429520 7.189281 7.200358 33 H 3.166051 3.689823 4.094483 4.083593 3.606106 34 H 3.200410 3.617334 4.999665 5.880579 5.636090 35 H 2.762725 4.037451 4.989199 5.046321 4.094280 36 H 7.308986 8.318828 9.600981 10.029781 9.215789 37 H 8.331403 9.142319 10.508197 11.150986 10.504448 38 H 10.045908 10.629996 12.013152 12.838776 12.368828 39 H 8.148964 8.191575 9.476948 10.606766 10.581688 40 H 5.904866 6.139108 7.478030 8.484433 8.322713 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319641 3.649052 4.727771 5.433475 5.217279 47 H 4.007837 4.724258 5.633815 5.956965 5.404929 48 H 2.671946 3.194770 3.927326 4.236447 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434558 5.024668 4.982101 0.000000 35 H 2.827978 7.126649 4.779802 3.483581 0.000000 36 H 7.861016 8.796451 8.574188 5.230100 5.211526 37 H 9.129032 8.394185 9.261497 5.632511 6.806431 38 H 11.022685 9.124381 10.880894 7.017692 8.931499 39 H 9.437562 7.383375 9.494103 5.012722 8.081811 40 H 7.130694 6.480454 7.591329 2.756649 5.632993 41 H 3.363420 5.278909 4.253255 3.182829 4.521330 42 H 3.383811 7.967548 4.847936 6.933365 6.052487 43 H 2.132504 7.986100 4.103009 6.554081 4.562784 44 H 2.800208 5.158834 2.677562 3.644841 2.561070 45 H 4.099031 4.602616 3.783849 2.559409 3.028851 46 H 4.242167 7.415417 6.259524 2.653502 3.060122 47 H 4.428738 8.596355 6.840296 3.881570 2.514093 48 H 3.069378 7.887895 5.750520 3.754522 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317040 0.000000 38 H 4.708594 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744374 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814934 10.099456 7.351528 5.456627 42 H 11.091047 12.233240 13.909932 11.582895 9.502772 43 H 9.723356 11.144990 13.113392 11.541176 9.239254 44 H 6.056153 7.087145 9.032613 8.286802 6.107855 45 H 4.864710 5.513078 7.318780 6.656103 4.598874 46 H 5.798921 6.885434 8.468948 6.399574 4.061868 47 H 5.351703 6.963068 8.869698 7.555516 5.164502 48 H 6.691909 8.110855 9.929634 8.105659 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514110 0.000000 45 H 4.571363 7.187003 6.069619 1.770110 0.000000 46 H 3.490860 6.387174 6.050628 4.763284 4.411682 47 H 4.893549 6.870055 5.983103 4.908914 4.829181 48 H 3.557994 5.131492 4.544771 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493587251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000000 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000128 0.000000684 0.000000314 2 9 0.000000239 0.000001180 0.000000690 3 9 -0.000000440 0.000000405 -0.000000033 4 8 -0.000000145 0.000000039 -0.000000191 5 7 0.000000645 -0.000000398 0.000000635 6 7 0.000000607 -0.000000637 0.000000039 7 7 0.000001218 -0.000000559 0.000000581 8 7 -0.000000267 0.000000129 -0.000000274 9 7 -0.000000519 -0.000002101 -0.000001171 10 6 0.000000961 -0.000000559 0.000000134 11 6 0.000000862 -0.000000216 0.000000511 12 6 0.000000732 0.000000496 0.000000384 13 6 -0.000000058 0.000000065 0.000000249 14 6 -0.000000136 0.000000778 0.000000067 15 6 -0.000000704 0.000000765 -0.000000080 16 6 0.000000137 0.000000408 0.000000257 17 6 -0.000000086 0.000000203 0.000000123 18 6 -0.000000189 0.000000005 -0.000000136 19 6 -0.000000302 -0.000001837 -0.000000890 20 6 -0.000000237 -0.000000540 -0.000000369 21 6 -0.000000089 -0.000000676 -0.000000274 22 6 -0.000000356 -0.000001042 -0.000000537 23 6 -0.000000258 -0.000001394 -0.000000770 24 6 -0.000000478 -0.000001135 -0.000000857 25 6 -0.000000493 -0.000000730 -0.000000583 26 6 0.000000112 0.000000585 0.000000220 27 6 -0.000000200 0.000000348 0.000000091 28 6 -0.000000202 0.000000619 -0.000000064 29 6 -0.000000024 0.000000934 0.000000450 30 6 0.000000117 0.000001127 0.000000562 31 6 0.000000250 0.000000966 0.000000266 32 1 0.000000997 -0.000001199 0.000000175 33 1 0.000000918 0.000000250 0.000000630 34 1 -0.000000173 -0.000000147 -0.000000086 35 1 0.000000005 0.000000934 0.000000400 36 1 -0.000000071 0.000000237 0.000000073 37 1 0.000000063 -0.000000533 -0.000000158 38 1 -0.000000065 -0.000001268 -0.000000506 39 1 -0.000000624 -0.000001332 -0.000000952 40 1 -0.000000503 -0.000000594 -0.000000595 41 1 -0.000000302 0.000000061 -0.000000123 42 1 -0.000000057 0.000001095 0.000000400 43 1 0.000000282 0.000001437 0.000000751 44 1 0.000000639 0.000000453 0.000000615 45 1 0.000000499 0.000000008 0.000000334 46 1 -0.000000759 0.000000585 -0.000000244 47 1 -0.000000760 0.000001077 -0.000000052 48 1 -0.000000658 0.000001028 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000628 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 0.000000071 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= 2.23D-11 DEPred=-3.88D-11 R=-5.75D-01 Trust test=-5.75D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00288 0.00366 0.00486 0.00620 0.00784 Eigenvalues --- 0.00888 0.01055 0.01330 0.01608 0.01669 Eigenvalues --- 0.01856 0.01988 0.02126 0.02130 0.02163 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02248 0.02265 0.02278 0.02291 Eigenvalues --- 0.02300 0.02327 0.02354 0.02370 0.02481 Eigenvalues --- 0.02533 0.02973 0.03087 0.03442 0.04420 Eigenvalues --- 0.04903 0.05090 0.05262 0.05502 0.05563 Eigenvalues --- 0.05623 0.05984 0.06764 0.07227 0.07380 Eigenvalues --- 0.07653 0.08532 0.08626 0.09635 0.12866 Eigenvalues --- 0.15304 0.15762 0.15856 0.15973 0.15979 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16021 Eigenvalues --- 0.16038 0.16096 0.16307 0.17551 0.17859 Eigenvalues --- 0.19187 0.19723 0.21546 0.22022 0.22268 Eigenvalues --- 0.22897 0.23139 0.23483 0.23513 0.23724 Eigenvalues --- 0.24175 0.24617 0.24982 0.25007 0.25097 Eigenvalues --- 0.25404 0.25769 0.25939 0.26880 0.27965 Eigenvalues --- 0.28457 0.29577 0.29763 0.30636 0.31595 Eigenvalues --- 0.33205 0.33725 0.34477 0.34591 0.34714 Eigenvalues --- 0.34767 0.35065 0.35159 0.35361 0.35513 Eigenvalues --- 0.35544 0.35580 0.35609 0.35642 0.35736 Eigenvalues --- 0.35984 0.36057 0.36137 0.36649 0.37926 Eigenvalues --- 0.39921 0.40786 0.41302 0.42850 0.43035 Eigenvalues --- 0.43631 0.45536 0.46121 0.46312 0.47071 Eigenvalues --- 0.47209 0.47464 0.47694 0.48140 0.48370 Eigenvalues --- 0.48723 0.50185 0.51195 0.51458 0.52514 Eigenvalues --- 0.52887 0.53988 0.55871 0.56380 0.60256 Eigenvalues --- 0.66993 0.69227 1.30960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-9.29182352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88241889D-03 Quartic linear search produced a step of -0.72313. Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 0.00000 -0.00000 2.06328 R28 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 0.00000 2.15217 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 -0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 -0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 0.00000 -0.00000 1.90808 A31 1.90142 0.00000 -0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 -0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 -0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 -0.00000 0.00000 1.88807 A39 1.98332 0.00000 -0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 -0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10937 0.00000 -0.00000 0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 -0.00000 0.00000 2.24540 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07674 0.00000 -0.00000 0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A53 2.07745 0.00000 -0.00000 0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 0.00000 2.09924 A56 2.09445 0.00000 -0.00000 0.00000 -0.00000 2.09445 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 -0.00000 0.00000 2.09435 A59 2.09563 -0.00000 -0.00000 0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 -0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 -0.00000 0.00000 2.08386 A65 2.09195 -0.00000 -0.00000 0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 -0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 -0.00000 0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 -0.00000 0.00000 2.10076 A72 2.06799 -0.00000 -0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 0.00000 -0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 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3.11833 D10 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 -0.00000 -0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 0.00000 0.00000 0.00000 0.00000 -1.55881 D15 2.58203 0.00000 0.00000 0.00000 0.00000 2.58203 D16 0.54244 0.00000 0.00000 0.00000 0.00000 0.54245 D17 1.55322 0.00000 0.00000 0.00000 0.00000 1.55322 D18 -0.58912 0.00000 0.00000 0.00000 0.00000 -0.58911 D19 -2.62871 -0.00000 0.00000 0.00000 0.00000 -2.62870 D20 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 -0.00000 -0.00000 0.00000 -0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 -0.00000 -0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12024 0.00000 0.00001 -0.00000 0.00000 -3.12024 D28 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0.00000 0.00000 0.00000 0.00429 D101 -3.12677 -0.00000 -0.00000 0.00000 0.00000 -3.12677 D102 0.01497 -0.00000 -0.00000 0.00000 -0.00000 0.01497 D103 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 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 0.000027 0.000004 NO Predicted change in Energy=-1.449626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926428 6.673793 2 9 0 -1.988853 10.819391 2.821664 3 9 0 2.368162 9.375486 -0.054384 4 8 0 1.084416 8.418271 4.470437 5 7 0 1.125777 11.197756 5.089109 6 7 0 2.143735 10.918689 5.934776 7 7 0 2.701430 12.623948 4.566423 8 7 0 -0.492435 7.381500 6.490006 9 7 0 3.769470 4.254661 11.989870 10 6 0 3.060355 11.797189 5.582709 11 6 0 1.479446 12.213721 4.284228 12 6 0 -0.101781 10.427962 5.116084 13 6 0 -0.055050 9.191344 4.179924 14 6 0 -1.351272 8.339411 4.374019 15 6 0 -1.369240 7.118141 3.444036 16 6 0 -1.478483 7.879639 5.803460 17 6 0 -2.193902 7.228568 8.034224 18 6 0 -0.874596 7.012629 7.765501 19 6 0 2.985456 4.722414 11.278439 20 6 0 0.120968 6.429659 8.682224 21 6 0 -0.114467 6.371234 10.060157 22 6 0 0.818247 5.809927 10.914099 23 6 0 2.013893 5.301709 10.397124 24 6 0 2.264370 5.361660 9.023625 25 6 0 1.322396 5.922145 8.177879 26 6 0 0.070074 9.649265 2.730204 27 6 0 1.179244 9.294623 1.966537 28 6 0 1.283840 9.733949 0.658683 29 6 0 0.321200 10.524502 0.058039 30 6 0 -0.790602 10.885536 0.808422 31 6 0 -0.892529 10.445715 2.114773 32 1 0 4.019146 11.848626 6.079475 33 1 0 0.823865 12.619185 3.527247 34 1 0 0.912124 7.972867 5.323131 35 1 0 -2.207682 8.975053 4.140854 36 1 0 -2.744171 7.002750 8.934829 37 1 0 -1.027535 6.782007 10.475306 38 1 0 0.628926 5.770749 11.980351 39 1 0 3.191596 4.967418 8.624409 40 1 0 1.511104 5.963238 7.112418 41 1 0 1.954128 8.677049 2.399304 42 1 0 0.441640 10.846932 -0.968924 43 1 0 -1.578957 11.502560 0.394462 44 1 0 -0.929817 11.080973 4.841716 45 1 0 -0.239761 10.104714 6.147101 46 1 0 -0.487257 6.499176 3.616917 47 1 0 -2.260351 6.514495 3.627476 48 1 0 -1.377493 7.428146 2.397803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714985 5.416649 0.000000 4 O 4.647684 4.234243 4.799820 0.000000 5 N 5.482231 3.871097 5.596401 2.847807 0.000000 6 N 5.977732 5.174903 6.188852 3.085213 1.352505 7 N 7.665840 5.319715 5.658217 4.506847 2.188586 8 N 2.551354 5.245483 7.415391 2.764057 4.375492 9 N 9.341983 12.661357 13.162468 9.004834 10.139831 10 C 7.255105 5.837291 6.174188 4.069222 2.084599 11 C 6.630300 4.014019 5.260128 3.820493 1.343540 12 C 4.117950 2.996435 5.825982 2.421319 1.449209 13 C 4.045218 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994431 5.875236 2.438871 3.849319 15 C 3.697727 3.804014 5.594884 2.960450 5.057137 16 C 1.734535 4.218261 7.165792 2.938627 4.278126 17 C 1.718370 6.332996 9.531383 4.986316 5.953858 18 C 2.540022 6.338339 8.789151 4.083015 5.355358 19 C 8.187359 11.551361 12.266418 7.976353 9.148567 20 C 3.984786 7.620187 9.489789 4.756254 6.054326 21 C 4.699644 8.700299 10.839415 6.072285 7.038809 22 C 6.072253 9.922805 11.637142 6.956658 7.940641 23 C 6.758154 10.190898 11.222976 6.760363 7.982928 24 C 6.291546 9.291989 9.926319 5.609517 7.129995 25 C 4.977344 7.977245 8.988289 4.475758 6.116472 26 C 5.273671 2.369966 3.620786 2.360646 3.012767 27 C 6.427594 3.618425 2.346101 2.654524 3.657216 28 C 7.590327 4.070281 1.346371 4.037356 4.668660 29 C 7.836055 3.613990 2.350091 4.948531 5.139288 30 C 6.924173 2.343784 3.605895 4.797233 4.700454 31 C 5.610810 1.356928 4.059894 3.683476 3.672301 32 H 8.043551 6.911492 6.816627 4.792596 3.126666 33 H 6.810131 3.412989 5.072920 4.313372 2.133313 34 H 4.118316 4.772390 5.745002 0.977321 3.240421 35 H 2.847627 2.278098 6.220830 3.355077 4.117225 36 H 2.453610 7.246243 10.609985 6.049180 6.882161 37 H 4.423349 8.706482 11.363593 6.572377 7.290179 38 H 6.768853 10.780682 12.682820 7.975942 8.785698 39 H 7.115207 9.734193 9.768857 5.796903 7.455406 40 H 4.919322 7.364950 7.983798 3.631709 5.625160 41 H 6.569768 4.507229 2.584536 2.261184 3.778251 42 H 8.867655 4.502956 2.590950 5.991511 6.106627 43 H 7.360462 2.554612 4.506179 5.763676 5.426619 44 H 4.183688 2.295778 6.144684 3.359310 2.073718 45 H 3.538502 3.824738 6.766938 2.721899 2.044207 46 H 4.193565 4.642357 5.468550 2.623276 5.181301 47 H 3.433483 4.388072 6.569970 3.939850 5.961138 48 H 4.592866 3.471881 4.882139 3.367069 5.264926 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433055 0.000000 9 N 9.149669 11.238026 7.628201 0.000000 10 C 1.317537 1.358380 5.739669 9.921909 0.000000 11 C 2.200613 1.319532 5.666050 11.312283 2.087780 12 C 2.439962 3.603120 3.364700 10.017243 3.477301 13 C 3.301195 4.419314 2.967038 9.999652 4.296974 14 C 4.615594 5.900734 2.476407 10.045315 5.734074 15 C 5.743601 6.938589 3.180578 10.374831 6.788868 16 C 4.730067 6.442856 1.300684 8.885558 5.999748 17 C 6.069577 8.068460 2.302822 7.749391 7.381696 18 C 5.264901 7.383019 1.381667 6.857042 6.568138 19 C 8.225391 10.371407 6.488109 1.157412 9.082917 20 C 5.638390 7.871964 2.467404 5.383559 6.859836 21 C 6.541987 8.786741 3.729541 4.825830 7.718032 22 C 7.256034 9.501066 4.874457 3.505117 8.324546 23 C 7.174947 9.385359 5.086530 2.591370 8.152602 24 C 6.358940 8.532204 4.254286 3.505621 7.340948 25 C 5.538191 7.736828 2.876151 4.827001 6.653686 26 C 4.022536 4.375440 4.426656 11.337049 4.657482 27 C 4.394855 4.490084 5.188093 11.514238 4.783107 28 C 5.475417 5.062814 6.534025 12.829526 5.626633 29 C 6.165473 5.513501 7.204905 13.912945 6.296402 30 C 5.906855 5.416542 6.681883 13.776339 6.201193 31 C 4.902553 4.865370 5.356505 12.553123 5.429397 32 H 2.098305 2.151006 6.362241 9.626183 1.081065 33 H 3.229542 2.145963 6.159864 12.257970 3.146822 34 H 3.250976 5.040514 1.919400 8.150760 4.394054 35 H 5.092221 6.131470 3.316625 10.936887 6.147813 36 H 6.944532 8.963002 3.345285 7.701479 8.241109 37 H 6.912706 9.107598 4.065506 5.629621 8.111744 38 H 8.083620 10.306694 5.830597 3.487353 9.119191 39 H 6.614361 8.679284 4.894441 3.488307 7.477629 40 H 5.132597 7.229386 2.532396 5.639946 6.226971 41 H 4.190521 4.564305 4.939428 10.715966 4.592720 42 H 7.110792 6.237347 8.277521 14.915188 7.119309 43 H 6.700330 6.081486 7.437695 14.683023 6.966198 44 H 3.266166 3.955061 4.073605 10.944310 4.121105 45 H 2.527586 4.182785 2.756324 9.188851 3.751503 46 H 5.641515 6.970088 3.005521 9.657324 6.672243 47 H 6.642028 7.926305 3.474378 10.554393 7.748529 48 H 6.090412 6.952473 4.187079 11.338870 6.994759 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799094 2.544393 1.563219 0.000000 15 C 5.897955 3.918816 2.562576 1.535153 0.000000 16 C 5.462753 2.976868 2.526380 1.506942 2.481672 17 C 7.239316 4.809224 4.825226 3.916772 4.664985 18 C 6.686714 4.391032 4.274906 3.672836 4.350962 19 C 10.358897 8.947566 8.922159 8.919692 9.277972 20 C 7.392104 5.362219 5.284750 4.937132 5.489384 21 C 8.368785 6.395393 6.521785 6.142928 6.775350 22 C 9.241263 7.469249 7.585891 7.340146 7.892931 23 C 9.242783 7.657933 7.619932 7.538552 7.942950 24 C 8.368317 6.821654 6.596031 6.599902 6.886229 25 C 7.400615 5.630742 5.344966 5.240327 5.575355 26 C 3.313270 2.515617 1.525463 2.537335 2.997961 27 C 3.739377 3.584010 2.536381 3.621037 3.662629 28 C 4.396830 4.719113 3.806072 4.763640 4.651825 29 C 4.696346 5.076618 4.348426 5.118541 5.091744 30 C 4.358718 4.386319 3.844262 4.417078 4.634064 31 C 3.668603 3.103782 2.557277 3.122683 3.614823 32 H 3.131499 4.464129 5.221927 6.638114 7.639223 33 H 1.080373 2.860539 3.598413 4.874906 5.922679 34 H 4.402956 2.664276 1.930553 2.481558 3.076715 35 H 4.909627 2.738036 2.163824 1.091717 2.153292 36 H 8.162184 5.770365 5.884763 4.952557 5.661498 37 H 8.609176 6.547615 6.810467 6.305237 7.047588 38 H 10.073012 8.327168 8.544879 8.268948 8.869995 39 H 8.618442 7.278202 6.937991 7.076285 7.229322 40 H 6.860626 5.149806 4.633899 4.619331 4.804915 41 H 4.035630 3.830581 2.733478 3.865122 3.816600 42 H 5.526370 6.123575 5.431235 6.168406 6.054535 43 H 4.998985 5.062659 4.689747 5.088636 5.344812 44 H 2.720010 1.089653 2.184922 2.812921 4.225002 45 H 3.297556 1.089277 2.176729 2.737804 4.183527 46 H 6.080235 4.222731 2.784160 2.169376 1.091283 47 H 6.848254 4.710691 3.511990 2.171191 1.091842 48 H 5.884082 4.244454 2.834374 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716496 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433957 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869691 6.254438 5.761811 10.288131 6.767199 27 C 4.877260 7.243171 6.561535 10.529911 7.377561 28 C 6.126795 8.530547 7.910202 11.865505 8.754873 29 C 6.576018 8.989352 8.553839 12.909681 9.549052 30 C 5.870179 8.219177 7.962877 12.722576 9.092994 31 C 4.531500 6.861742 6.611893 11.479012 7.764488 32 H 6.786233 7.985483 7.083662 8.881477 7.164865 33 H 5.739795 7.647124 7.230563 11.274416 8.085671 34 H 2.440166 4.189440 3.174839 7.094353 3.780334 35 H 2.120359 4.267169 4.332008 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820196 2.742026 2.723897 4.581599 2.158321 38 H 6.858759 5.066114 4.644115 2.672999 3.401445 39 H 6.184531 5.870665 4.631904 2.673274 3.401507 40 H 3.784652 4.022170 2.686876 4.590108 2.148096 41 H 4.899689 7.145388 6.290314 9.774549 6.919994 42 H 7.639168 10.054617 9.629359 13.927621 10.618841 43 H 6.510983 8.775598 8.659551 13.611216 9.864636 44 H 3.387407 5.160527 5.010289 9.858602 6.122774 45 H 2.569723 3.956275 3.547284 8.105665 4.479174 46 H 2.769328 4.791372 4.198144 8.597414 5.102166 47 H 2.685115 4.464722 4.392232 9.448136 5.588233 48 H 3.436939 5.698737 5.407194 10.257778 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031671 9.070635 9.025594 7.925001 6.718400 27 C 8.702101 9.608969 9.365618 8.151575 7.069291 28 C 10.082203 10.990372 10.724503 9.489499 8.430281 29 C 10.838902 11.846025 11.706385 10.526755 9.387006 30 C 10.316524 11.422561 11.444978 10.360290 9.132848 31 C 8.963029 10.091849 10.173761 9.140342 7.882248 32 H 7.933121 8.371692 8.094767 7.336756 6.840974 33 H 9.088249 10.046472 10.107266 9.217206 8.168675 34 H 5.104756 5.995502 5.839040 4.726587 3.538837 35 H 6.797026 8.065427 8.393812 7.543031 6.170841 36 H 2.929252 4.246311 5.260325 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263445 9.056067 8.681107 7.414154 6.432768 42 H 11.915609 12.911990 12.743961 11.543898 10.425606 43 H 11.040873 12.198992 12.304973 11.266954 10.007020 44 H 7.076620 8.228821 8.539782 7.771855 6.543390 45 H 5.409859 6.502987 6.797831 6.086183 4.904923 46 H 6.455282 7.445016 7.325359 6.172348 4.940666 47 H 6.782678 7.941603 8.097416 7.135863 5.821780 48 H 7.837344 8.942439 8.944964 7.838051 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625831 5.612863 6.429522 7.189284 7.200362 33 H 3.166055 3.689827 4.094487 4.083598 3.606113 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762728 4.037456 4.989205 5.046327 4.094284 36 H 7.308994 8.318831 9.600985 10.029787 9.215799 37 H 8.331417 9.142333 10.508211 11.150999 10.504462 38 H 10.045916 10.630005 12.013161 12.838784 12.368836 39 H 8.148942 8.191552 9.476927 10.606746 10.581667 40 H 5.904842 6.139083 7.478008 8.484412 8.322693 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920621 4.975768 4.040425 45 H 3.461014 4.488533 5.708026 6.129239 5.423523 46 H 3.319630 3.649042 4.727758 5.433458 5.217262 47 H 4.007838 4.724262 5.633818 5.956966 5.404927 48 H 2.671948 3.194781 3.927334 4.236445 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466187 0.000000 33 H 3.108869 4.161424 0.000000 34 H 4.434559 5.024654 4.982094 0.000000 35 H 2.827981 7.126644 4.779800 3.483583 0.000000 36 H 7.861027 8.796477 8.574215 5.230104 5.211525 37 H 9.129046 8.394221 9.261525 5.632524 6.806429 38 H 11.022693 9.124391 10.880903 7.017699 8.931496 39 H 9.437541 7.383262 9.494038 5.012699 8.081808 40 H 7.130673 6.480357 7.591269 2.756616 5.632991 41 H 3.363420 5.278907 4.253256 3.182830 4.521335 42 H 3.383811 7.967551 4.847942 6.933366 6.052493 43 H 2.132504 7.986106 4.103017 6.554082 4.562788 44 H 2.800207 5.158834 2.677560 3.644836 2.561063 45 H 4.099031 4.602618 3.783847 2.559402 3.028840 46 H 4.242152 7.415422 6.259521 2.653525 3.060121 47 H 4.428736 8.596356 6.840299 3.881584 2.514096 48 H 3.069367 7.887906 5.750522 3.754545 2.473937 36 37 38 39 40 36 H 0.000000 37 H 2.317032 0.000000 38 H 4.708589 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744379 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814947 10.099465 7.351505 5.456599 42 H 11.091053 12.233253 13.909940 11.582875 9.502753 43 H 9.723368 11.145003 13.113398 11.541156 9.239236 44 H 6.056183 7.087171 9.032622 8.286759 6.107813 45 H 4.864738 5.513105 7.318789 6.656056 4.598824 46 H 5.798917 6.885447 8.468972 6.399627 4.061921 47 H 5.351679 6.963057 8.869701 7.555562 5.164550 48 H 6.691897 8.110858 9.929648 8.105701 5.719925 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974882 4.514109 0.000000 45 H 4.571362 7.187003 6.069619 1.770110 0.000000 46 H 3.490856 6.387157 6.050610 4.763282 4.411688 47 H 4.893555 6.870056 5.983099 4.908913 4.829179 48 H 3.558013 5.131490 4.544756 4.417722 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298965 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494218768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000019 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000021 -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2960 2784. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000048 0.000000850 0.000000350 2 9 0.000000338 0.000001168 0.000000673 3 9 -0.000000365 0.000000380 -0.000000093 4 8 -0.000000122 0.000000044 -0.000000141 5 7 0.000000703 -0.000000221 0.000000332 6 7 0.000000718 -0.000000598 0.000000299 7 7 0.000001105 -0.000000521 0.000000440 8 7 -0.000000237 0.000000070 -0.000000100 9 7 -0.000000531 -0.000002079 -0.000001193 10 6 0.000000927 -0.000000778 0.000000176 11 6 0.000000879 -0.000000120 0.000000595 12 6 0.000000549 0.000000230 0.000000394 13 6 -0.000000007 0.000000318 0.000000197 14 6 -0.000000171 0.000000739 0.000000157 15 6 -0.000000558 0.000000865 -0.000000020 16 6 0.000000016 0.000000388 0.000000126 17 6 -0.000000101 0.000000153 0.000000014 18 6 -0.000000146 -0.000000032 -0.000000116 19 6 -0.000000237 -0.000001902 -0.000000817 20 6 -0.000000246 -0.000000528 -0.000000364 21 6 -0.000000067 -0.000000621 -0.000000351 22 6 -0.000000295 -0.000001075 -0.000000524 23 6 -0.000000369 -0.000001329 -0.000000780 24 6 -0.000000479 -0.000001121 -0.000000893 25 6 -0.000000505 -0.000000803 -0.000000574 26 6 -0.000000001 0.000000563 0.000000221 27 6 -0.000000145 0.000000368 0.000000044 28 6 -0.000000273 0.000000616 0.000000098 29 6 -0.000000028 0.000000947 0.000000374 30 6 0.000000156 0.000001136 0.000000557 31 6 0.000000187 0.000000954 0.000000394 32 1 0.000001008 -0.000001171 0.000000163 33 1 0.000000953 0.000000208 0.000000656 34 1 -0.000000226 -0.000000232 -0.000000157 35 1 -0.000000083 0.000000861 0.000000321 36 1 -0.000000057 0.000000247 0.000000067 37 1 0.000000075 -0.000000528 -0.000000147 38 1 -0.000000052 -0.000001257 -0.000000504 39 1 -0.000000625 -0.000001352 -0.000000945 40 1 -0.000000513 -0.000000597 -0.000000576 41 1 -0.000000313 0.000000068 -0.000000154 42 1 -0.000000070 0.000001098 0.000000402 43 1 0.000000275 0.000001435 0.000000747 44 1 0.000000637 0.000000471 0.000000595 45 1 0.000000535 0.000000041 0.000000358 46 1 -0.000000766 0.000000549 -0.000000228 47 1 -0.000000780 0.000001068 -0.000000073 48 1 -0.000000644 0.000001029 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000624 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 0.000000051 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= -1.50D-11 DEPred=-1.45D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00288 0.00366 0.00486 0.00620 0.00784 Eigenvalues --- 0.00888 0.01055 0.01330 0.01608 0.01669 Eigenvalues --- 0.01856 0.01988 0.02126 0.02130 0.02163 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02248 0.02265 0.02278 0.02291 Eigenvalues --- 0.02300 0.02327 0.02354 0.02370 0.02481 Eigenvalues --- 0.02533 0.02973 0.03087 0.03442 0.04420 Eigenvalues --- 0.04903 0.05090 0.05262 0.05502 0.05563 Eigenvalues --- 0.05623 0.05984 0.06764 0.07227 0.07380 Eigenvalues --- 0.07653 0.08532 0.08626 0.09635 0.12866 Eigenvalues --- 0.15304 0.15762 0.15856 0.15973 0.15979 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16021 Eigenvalues --- 0.16038 0.16096 0.16307 0.17551 0.17859 Eigenvalues --- 0.19187 0.19723 0.21546 0.22022 0.22268 Eigenvalues --- 0.22897 0.23139 0.23483 0.23513 0.23724 Eigenvalues --- 0.24175 0.24617 0.24982 0.25007 0.25097 Eigenvalues --- 0.25404 0.25769 0.25939 0.26880 0.27965 Eigenvalues --- 0.28457 0.29577 0.29763 0.30636 0.31595 Eigenvalues --- 0.33205 0.33725 0.34477 0.34591 0.34714 Eigenvalues --- 0.34767 0.35065 0.35159 0.35361 0.35513 Eigenvalues --- 0.35544 0.35580 0.35609 0.35642 0.35736 Eigenvalues --- 0.35984 0.36057 0.36137 0.36649 0.37926 Eigenvalues --- 0.39921 0.40786 0.41302 0.42850 0.43035 Eigenvalues --- 0.43631 0.45536 0.46121 0.46312 0.47071 Eigenvalues --- 0.47209 0.47464 0.47694 0.48140 0.48370 Eigenvalues --- 0.48723 0.50185 0.51195 0.51458 0.52514 Eigenvalues --- 0.52887 0.53988 0.55871 0.56380 0.60256 Eigenvalues --- 0.66993 0.69227 1.30960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.06162019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88241885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.504371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926436 6.673796 2 9 0 -1.988851 10.819397 2.821666 3 9 0 2.368156 9.375480 -0.054387 4 8 0 1.084418 8.418275 4.470438 5 7 0 1.125778 11.197761 5.089105 6 7 0 2.143740 10.918695 5.934769 7 7 0 2.701429 12.623951 4.566409 8 7 0 -0.492434 7.381502 6.490009 9 7 0 3.769465 4.254653 11.989871 10 6 0 3.060358 11.797194 5.582696 11 6 0 1.479444 12.213724 4.284221 12 6 0 -0.101779 10.427966 5.116085 13 6 0 -0.055049 9.191347 4.179925 14 6 0 -1.351269 8.339413 4.374022 15 6 0 -1.369232 7.118139 3.444043 16 6 0 -1.478481 7.879644 5.803463 17 6 0 -2.193902 7.228571 8.034226 18 6 0 -0.874597 7.012630 7.765504 19 6 0 2.985452 4.722406 11.278441 20 6 0 0.120966 6.429657 8.682226 21 6 0 -0.114475 6.371219 10.060157 22 6 0 0.818238 5.809910 10.914099 23 6 0 2.013890 5.301704 10.397126 24 6 0 2.264372 5.361667 9.023628 25 6 0 1.322399 5.922154 8.177883 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179241 9.294622 1.966536 28 6 0 1.283836 9.733946 0.658681 29 6 0 0.321196 10.524500 0.058038 30 6 0 -0.790604 10.885537 0.808423 31 6 0 -0.892529 10.445718 2.114775 32 1 0 4.019151 11.848631 6.079457 33 1 0 0.823860 12.619187 3.527242 34 1 0 0.912125 7.972868 5.323131 35 1 0 -2.207681 8.975052 4.140853 36 1 0 -2.744173 7.002753 8.934830 37 1 0 -1.027547 6.781984 10.475305 38 1 0 0.628911 5.770722 11.980350 39 1 0 3.191603 4.967434 8.624414 40 1 0 1.511112 5.963257 7.112423 41 1 0 1.954125 8.677046 2.399303 42 1 0 0.441636 10.846928 -0.968926 43 1 0 -1.578958 11.502562 0.394464 44 1 0 -0.929816 11.080975 4.841719 45 1 0 -0.239755 10.104718 6.147102 46 1 0 -0.487249 6.499175 3.616931 47 1 0 -2.260344 6.514493 3.627481 48 1 0 -1.377480 7.428141 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918007 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647685 4.234244 4.799820 0.000000 5 N 5.482231 3.871092 5.596403 2.847806 0.000000 6 N 5.977734 5.174899 6.188850 3.085212 1.352505 7 N 7.665840 5.319707 5.658215 4.506845 2.188586 8 N 2.551354 5.245486 7.415392 2.764059 4.375496 9 N 9.341984 12.661361 13.162473 9.004838 10.139843 10 C 7.255107 5.837284 6.174184 4.069220 2.084599 11 C 6.630298 4.014011 5.260130 3.820492 1.343540 12 C 4.117949 2.996434 5.825984 2.421318 1.449209 13 C 4.045217 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697729 3.804023 5.594879 2.960446 5.057135 16 C 1.734535 4.218262 7.165790 2.938627 4.278127 17 C 1.718370 6.332997 9.531383 4.986318 5.953863 18 C 2.540022 6.338341 8.789153 4.083018 5.355365 19 C 8.187359 11.551364 12.266423 7.976357 9.148578 20 C 3.984786 7.620190 9.489791 4.756258 6.054335 21 C 4.699644 8.700305 10.839421 6.072293 7.038827 22 C 6.072253 9.922811 11.637149 6.956665 7.940660 23 C 6.758154 10.190901 11.222980 6.760367 7.982939 24 C 6.291547 9.291989 9.926320 5.609517 7.129997 25 C 4.977345 7.977244 8.988289 4.475757 6.116473 26 C 5.273670 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654524 3.657216 28 C 7.590325 4.070281 1.346371 4.037356 4.668661 29 C 7.836053 3.613990 2.350091 4.948531 5.139286 30 C 6.924171 2.343783 3.605895 4.797233 4.700451 31 C 5.610809 1.356928 4.059894 3.683476 3.672298 32 H 8.043555 6.911485 6.816621 4.792593 3.126666 33 H 6.810127 3.412980 5.072924 4.313372 2.133313 34 H 4.118316 4.772391 5.745002 0.977321 3.240424 35 H 2.847628 2.278102 6.220825 3.355077 4.117228 36 H 2.453610 7.246244 10.609984 6.049182 6.882166 37 H 4.423349 8.706492 11.363602 6.572388 7.290202 38 H 6.768852 10.780690 12.682829 7.975951 8.785721 39 H 7.115208 9.734190 9.768855 5.796900 7.455402 40 H 4.919323 7.364946 7.983794 3.631703 5.625151 41 H 6.569766 4.507229 2.584536 2.261184 3.778253 42 H 8.867652 4.502956 2.590950 5.991511 6.106625 43 H 7.360460 2.554612 4.506179 5.763676 5.426615 44 H 4.183683 2.295777 6.144688 3.359310 2.073718 45 H 3.538503 3.824739 6.766939 2.721898 2.044207 46 H 4.193563 4.642366 5.468550 2.623272 5.181299 47 H 3.433487 4.388079 6.569962 3.939847 5.961137 48 H 4.592869 3.471894 4.882128 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446283 6.433060 0.000000 9 N 9.149684 11.238045 7.628201 0.000000 10 C 1.317537 1.358380 5.739676 9.921928 0.000000 11 C 2.200613 1.319532 5.666054 11.312297 2.087780 12 C 2.439962 3.603119 3.364702 10.017249 3.477301 13 C 3.301194 4.419311 2.967040 9.999656 4.296971 14 C 4.615595 5.900732 2.476407 10.045315 5.734073 15 C 5.743598 6.938584 3.180573 10.374823 6.788863 16 C 4.730069 6.442856 1.300684 8.885558 5.999749 17 C 6.069586 8.068467 2.302822 7.749391 7.381705 18 C 5.264912 7.383028 1.381667 6.857042 6.568148 19 C 8.225406 10.371425 6.488109 1.157412 9.082937 20 C 5.638404 7.871976 2.467404 5.383559 6.859851 21 C 6.542010 8.786765 3.729542 4.825831 7.718058 22 C 7.256058 9.501091 4.874458 3.505118 8.324574 23 C 7.174963 9.385376 5.086530 2.591370 8.152621 24 C 6.358944 8.532209 4.254285 3.505622 7.340954 25 C 5.538194 7.736831 2.876150 4.827002 6.653690 26 C 4.022533 4.375434 4.426658 11.337054 4.657477 27 C 4.394854 4.490081 5.188095 11.514243 4.783103 28 C 5.475415 5.062810 6.534027 12.829531 5.626628 29 C 6.165470 5.513494 7.204906 13.912950 6.296395 30 C 5.906851 5.416534 6.681885 13.776344 6.201186 31 C 4.902550 4.865362 5.356507 12.553127 5.429391 32 H 2.098305 2.151006 6.362248 9.626206 1.081065 33 H 3.229542 2.145963 6.159867 12.257982 3.146821 34 H 3.250980 5.040517 1.919402 8.150764 4.394058 35 H 5.092224 6.131470 3.316626 10.936888 6.147815 36 H 6.944542 8.963011 3.345285 7.701481 8.241120 37 H 6.912736 9.107629 4.065508 5.629621 8.111777 38 H 8.083649 10.306726 5.830598 3.487353 9.119226 39 H 6.614357 8.679281 4.894440 3.488307 7.477626 40 H 5.132588 7.229377 2.532393 5.639946 6.226961 41 H 4.190521 4.564304 4.939429 10.715971 4.592718 42 H 7.110788 6.237340 8.277522 14.915193 7.119302 43 H 6.700325 6.081476 7.437697 14.683027 6.966190 44 H 3.266166 3.955062 4.073606 10.944314 4.121105 45 H 2.527586 4.182785 2.756326 9.188855 3.751503 46 H 5.641510 6.970083 3.005512 9.657310 6.672237 47 H 6.642027 7.926301 3.474374 10.554385 7.748526 48 H 6.090406 6.952465 4.187074 11.338860 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976868 2.526380 1.506942 2.481671 17 C 7.239321 4.809226 4.825227 3.916771 4.664982 18 C 6.686720 4.391035 4.274908 3.672836 4.350956 19 C 10.358910 8.947572 8.922163 8.919691 9.277963 20 C 7.392113 5.362224 5.284753 4.937131 5.489377 21 C 8.368804 6.395405 6.521792 6.142929 6.775343 22 C 9.241283 7.469260 7.585898 7.340147 7.892923 23 C 9.242796 7.657938 7.619935 7.538552 7.942941 24 C 8.368320 6.821653 6.596030 6.599900 6.886221 25 C 7.400617 5.630740 5.344965 5.240325 5.575347 26 C 3.313266 2.515617 1.525463 2.537334 2.997962 27 C 3.739377 3.584011 2.536381 3.621035 3.662625 28 C 4.396829 4.719114 3.806072 4.763639 4.651822 29 C 4.696343 5.076619 4.348426 5.118540 5.091745 30 C 4.358712 4.386320 3.844262 4.417079 4.634069 31 C 3.668597 3.103782 2.557277 3.122684 3.614828 32 H 3.131498 4.464128 5.221924 6.638113 7.639217 33 H 1.080373 2.860538 3.598412 4.874904 5.922677 34 H 4.402959 2.664278 1.930553 2.481555 3.076706 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162189 5.770368 5.884764 4.952556 5.661495 37 H 8.609201 6.547632 6.810477 6.305240 7.047581 38 H 10.073038 8.327183 8.544887 8.268949 8.869986 39 H 8.618439 7.278197 6.937987 7.076282 7.229315 40 H 6.860618 5.149797 4.633893 4.619327 4.804908 41 H 4.035633 3.830583 2.733478 3.865118 3.816592 42 H 5.526367 6.123576 5.431235 6.168406 6.054536 43 H 4.998978 5.062659 4.689748 5.088638 5.344818 44 H 2.720010 1.089653 2.184922 2.812921 4.225004 45 H 3.297557 1.089277 2.176729 2.737806 4.183527 46 H 6.080232 4.222730 2.784160 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761814 10.288135 6.767203 27 C 4.877259 7.243171 6.561537 10.529915 7.377564 28 C 6.126794 8.530547 7.910203 11.865509 8.754876 29 C 6.576018 8.989352 8.553840 12.909685 9.549054 30 C 5.870179 8.219178 7.962879 12.722580 9.092997 31 C 4.531501 6.861743 6.611895 11.479016 7.764491 32 H 6.786235 7.985494 7.083674 8.881500 7.164882 33 H 5.739793 7.647126 7.230568 11.274427 8.085679 34 H 2.440165 4.189442 3.174842 7.094357 3.780338 35 H 2.120360 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644114 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774554 6.919996 42 H 7.639167 10.054617 9.629360 13.927626 10.618844 43 H 6.510984 8.775598 8.659553 13.611220 9.864639 44 H 3.387404 5.160527 5.010290 9.858606 6.122777 45 H 2.569724 3.956280 3.547289 8.105669 4.479178 46 H 2.769324 4.791365 4.198134 8.597400 5.102153 47 H 2.685116 4.464720 4.392228 9.448128 5.588227 48 H 3.436938 5.698735 5.407189 10.257768 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070642 9.025598 7.925001 6.718399 27 C 8.702108 9.608976 9.365622 8.151576 7.069290 28 C 10.082209 10.990379 10.724507 9.489500 8.430281 29 C 10.838908 11.846032 11.706389 10.526755 9.387005 30 C 10.316530 11.422568 11.444982 10.360290 9.132847 31 C 8.963036 10.091856 10.173765 9.140342 7.882247 32 H 7.933151 8.371724 8.094788 7.336763 6.840979 33 H 9.088265 10.046489 10.107277 9.217209 8.168675 34 H 5.104763 5.995509 5.839044 4.726587 3.538837 35 H 6.797030 8.065431 8.393813 7.543030 6.170840 36 H 2.929250 4.246310 5.260327 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263452 9.056074 8.681111 7.414154 6.432768 42 H 11.915616 12.911997 12.743965 11.543898 10.425606 43 H 11.040879 12.198999 12.304977 11.266954 10.007020 44 H 7.076629 8.228829 8.539786 7.771853 6.543387 45 H 5.409871 6.502998 6.797835 6.086180 4.904920 46 H 6.455269 7.445002 7.325345 6.172335 4.940654 47 H 6.782669 7.941593 8.097408 7.135858 5.821775 48 H 7.837337 8.942430 8.944954 7.838041 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612858 6.429515 7.189276 7.200354 33 H 3.166053 3.689828 4.094489 4.083596 3.606108 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308994 8.318832 9.600985 10.029787 9.215798 37 H 8.331427 9.142342 10.508220 11.151009 10.504471 38 H 10.045925 10.630014 12.013170 12.838793 12.368844 39 H 8.148939 8.191550 9.476925 10.606743 10.581665 40 H 5.904837 6.139078 7.478003 8.484408 8.322689 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975771 4.040427 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319634 3.649043 4.727761 5.433465 5.217271 47 H 4.007837 4.724257 5.633813 5.956964 5.404929 48 H 2.671947 3.194772 3.927327 4.236444 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024657 4.982097 0.000000 35 H 2.827981 7.126646 4.779800 3.483582 0.000000 36 H 7.861027 8.796491 8.574218 5.230106 5.211526 37 H 9.129055 8.394258 9.261546 5.632534 6.806435 38 H 11.022701 9.124431 10.880925 7.017708 8.931500 39 H 9.437538 7.383259 9.494035 5.012696 8.081806 40 H 7.130669 6.480348 7.591261 2.756608 5.632988 41 H 3.363420 5.278904 4.253260 3.182829 4.521331 42 H 3.383811 7.967543 4.847940 6.933366 6.052491 43 H 2.132504 7.986097 4.103009 6.554082 4.562788 44 H 2.800208 5.158834 2.677560 3.644837 2.561067 45 H 4.099032 4.602618 3.783848 2.559402 3.028847 46 H 4.242160 7.415414 6.259520 2.653514 3.060121 47 H 4.428738 8.596353 6.840296 3.881577 2.514095 48 H 3.069374 7.887896 5.750520 3.754534 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317026 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814956 10.099474 7.351502 5.456594 42 H 11.091052 12.233262 13.909949 11.582873 9.502748 43 H 9.723367 11.145012 13.113407 11.541154 9.239232 44 H 6.056183 7.087184 9.032634 8.286753 6.107804 45 H 4.864743 5.513123 7.318803 6.656048 4.598813 46 H 5.798909 6.885434 8.468957 6.399615 4.061911 47 H 5.351676 6.963048 8.869690 7.555558 5.164548 48 H 6.691895 8.110853 9.929640 8.105690 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571363 7.187004 6.069620 1.770110 0.000000 46 H 3.490852 6.387164 6.050620 4.763283 4.411684 47 H 4.893547 6.870054 5.983103 4.908914 4.829180 48 H 3.557999 5.131490 4.544765 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492763572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000020 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 0.000000001 0.000000712 0.000000247 2 9 0.000000376 0.000001097 0.000000671 3 9 -0.000000383 0.000000402 -0.000000077 4 8 -0.000000138 -0.000000045 -0.000000025 5 7 0.000000745 -0.000000130 0.000000481 6 7 0.000000656 -0.000000546 0.000000026 7 7 0.000001131 -0.000000425 0.000000503 8 7 -0.000000211 0.000000060 -0.000000132 9 7 -0.000000481 -0.000002119 -0.000001155 10 6 0.000000992 -0.000000854 0.000000365 11 6 0.000000849 -0.000000265 0.000000498 12 6 0.000000529 0.000000189 0.000000378 13 6 0.000000048 0.000000451 0.000000105 14 6 -0.000000179 0.000000711 0.000000207 15 6 -0.000000589 0.000000800 -0.000000052 16 6 -0.000000244 0.000000410 0.000000049 17 6 -0.000000083 0.000000265 0.000000061 18 6 -0.000000182 -0.000000053 -0.000000133 19 6 -0.000000392 -0.000001795 -0.000000935 20 6 -0.000000218 -0.000000504 -0.000000333 21 6 -0.000000089 -0.000000674 -0.000000325 22 6 -0.000000097 -0.000001102 -0.000000518 23 6 -0.000000413 -0.000001313 -0.000000790 24 6 -0.000000493 -0.000001203 -0.000000761 25 6 -0.000000425 -0.000000783 -0.000000575 26 6 -0.000000011 0.000000537 0.000000242 27 6 -0.000000198 0.000000388 0.000000044 28 6 -0.000000160 0.000000550 0.000000122 29 6 -0.000000045 0.000000963 0.000000327 30 6 0.000000137 0.000001152 0.000000525 31 6 0.000000141 0.000000918 0.000000565 32 1 0.000001037 -0.000001133 0.000000175 33 1 0.000000921 0.000000223 0.000000646 34 1 -0.000000126 -0.000000141 -0.000000197 35 1 -0.000000038 0.000000930 0.000000367 36 1 -0.000000024 0.000000266 0.000000090 37 1 0.000000073 -0.000000476 -0.000000157 38 1 -0.000000030 -0.000001217 -0.000000521 39 1 -0.000000662 -0.000001386 -0.000000949 40 1 -0.000000558 -0.000000637 -0.000000591 41 1 -0.000000297 0.000000083 -0.000000165 42 1 -0.000000068 0.000001110 0.000000395 43 1 0.000000270 0.000001440 0.000000739 44 1 0.000000662 0.000000461 0.000000595 45 1 0.000000529 0.000000038 0.000000317 46 1 -0.000000814 0.000000557 -0.000000283 47 1 -0.000000794 0.000001055 -0.000000064 48 1 -0.000000657 0.000001030 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000036 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= -1.09D-11 DEPred=-5.50D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00288 0.00366 0.00486 0.00620 0.00784 Eigenvalues --- 0.00888 0.01055 0.01330 0.01608 0.01669 Eigenvalues --- 0.01856 0.01988 0.02126 0.02130 0.02163 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02248 0.02265 0.02278 0.02291 Eigenvalues --- 0.02300 0.02327 0.02354 0.02370 0.02481 Eigenvalues --- 0.02533 0.02973 0.03087 0.03442 0.04420 Eigenvalues --- 0.04903 0.05090 0.05262 0.05502 0.05563 Eigenvalues --- 0.05623 0.05984 0.06764 0.07227 0.07380 Eigenvalues --- 0.07653 0.08532 0.08626 0.09635 0.12866 Eigenvalues --- 0.15304 0.15762 0.15856 0.15973 0.15979 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16021 Eigenvalues --- 0.16038 0.16096 0.16307 0.17551 0.17859 Eigenvalues --- 0.19187 0.19723 0.21546 0.22022 0.22268 Eigenvalues --- 0.22897 0.23139 0.23483 0.23513 0.23724 Eigenvalues --- 0.24175 0.24617 0.24982 0.25007 0.25097 Eigenvalues --- 0.25404 0.25769 0.25939 0.26880 0.27965 Eigenvalues --- 0.28457 0.29577 0.29763 0.30636 0.31595 Eigenvalues --- 0.33205 0.33725 0.34477 0.34591 0.34714 Eigenvalues --- 0.34767 0.35065 0.35159 0.35361 0.35513 Eigenvalues --- 0.35544 0.35580 0.35609 0.35642 0.35736 Eigenvalues --- 0.35984 0.36057 0.36137 0.36649 0.37926 Eigenvalues --- 0.39921 0.40786 0.41302 0.42850 0.43035 Eigenvalues --- 0.43631 0.45536 0.46121 0.46312 0.47071 Eigenvalues --- 0.47209 0.47464 0.47694 0.48140 0.48370 Eigenvalues --- 0.48723 0.50185 0.51195 0.51458 0.52514 Eigenvalues --- 0.52887 0.53988 0.55871 0.56380 0.60256 Eigenvalues --- 0.66993 0.69227 1.30960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.76876836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88241886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 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D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.227965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926436 6.673794 2 9 0 -1.988853 10.819393 2.821666 3 9 0 2.368158 9.375489 -0.054387 4 8 0 1.084418 8.418274 4.470437 5 7 0 1.125775 11.197758 5.089109 6 7 0 2.143735 10.918691 5.934775 7 7 0 2.701427 12.623951 4.566421 8 7 0 -0.492434 7.381497 6.490005 9 7 0 3.769467 4.254658 11.989871 10 6 0 3.060354 11.797191 5.582707 11 6 0 1.479442 12.213723 4.284228 12 6 0 -0.101782 10.427963 5.116085 13 6 0 -0.055050 9.191345 4.179924 14 6 0 -1.351269 8.339409 4.374018 15 6 0 -1.369229 7.118135 3.444038 16 6 0 -1.478481 7.879639 5.803460 17 6 0 -2.193901 7.228573 8.034225 18 6 0 -0.874596 7.012629 7.765501 19 6 0 2.985453 4.722410 11.278440 20 6 0 0.120967 6.429658 8.682224 21 6 0 -0.114466 6.371239 10.060157 22 6 0 0.818248 5.809931 10.914100 23 6 0 2.013891 5.301706 10.397125 24 6 0 2.264365 5.361650 9.023624 25 6 0 1.322392 5.922136 8.177879 26 6 0 0.070073 9.649267 2.730204 27 6 0 1.179242 9.294625 1.966536 28 6 0 1.283837 9.733951 0.658682 29 6 0 0.321197 10.524505 0.058039 30 6 0 -0.790605 10.885539 0.808424 31 6 0 -0.892530 10.445717 2.114775 32 1 0 4.019145 11.848628 6.079472 33 1 0 0.823861 12.619187 3.527248 34 1 0 0.912126 7.972865 5.323128 35 1 0 -2.207682 8.975046 4.140849 36 1 0 -2.744171 7.002758 8.934830 37 1 0 -1.027531 6.782018 10.475307 38 1 0 0.628928 5.770758 11.980353 39 1 0 3.191589 4.967403 8.624408 40 1 0 1.511097 5.963225 7.112417 41 1 0 1.954127 8.677050 2.399302 42 1 0 0.441636 10.846935 -0.968924 43 1 0 -1.578959 11.502563 0.394465 44 1 0 -0.929819 11.080972 4.841718 45 1 0 -0.239760 10.104713 6.147101 46 1 0 -0.487247 6.499172 3.616928 47 1 0 -2.260341 6.514489 3.627474 48 1 0 -1.377475 7.428138 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918002 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647684 4.234243 4.799820 0.000000 5 N 5.482225 3.871094 5.596403 2.847805 0.000000 6 N 5.977726 5.174900 6.188852 3.085210 1.352505 7 N 7.665833 5.319711 5.658219 4.506845 2.188586 8 N 2.551354 5.245484 7.415393 2.764060 4.375494 9 N 9.341984 12.661357 13.162474 9.004836 10.139835 10 C 7.255100 5.837287 6.174188 4.069219 2.084599 11 C 6.630293 4.014016 5.260130 3.820491 1.343540 12 C 4.117944 2.996433 5.825983 2.421318 1.449209 13 C 4.045215 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875233 2.438871 3.849319 15 C 3.697732 3.804023 5.594880 2.960446 5.057136 16 C 1.734535 4.218260 7.165791 2.938628 4.278125 17 C 1.718370 6.332993 9.531383 4.986317 5.953854 18 C 2.540022 6.338338 8.789153 4.083017 5.355358 19 C 8.187359 11.551361 12.266424 7.976356 9.148571 20 C 3.984786 7.620187 9.489792 4.756257 6.054328 21 C 4.699644 8.700296 10.839416 6.072285 7.038807 22 C 6.072253 9.922802 11.637144 6.956658 7.940640 23 C 6.758154 10.190898 11.222981 6.760366 7.982932 24 C 6.291546 9.291991 9.926326 5.609522 7.130003 25 C 4.977344 7.977247 8.988296 4.475763 6.116481 26 C 5.273668 2.369966 3.620786 2.360646 3.012766 27 C 6.427592 3.618425 2.346101 2.654525 3.657216 28 C 7.590325 4.070281 1.346371 4.037357 4.668661 29 C 7.836052 3.613990 2.350091 4.948532 5.139288 30 C 6.924169 2.343784 3.605895 4.797233 4.700453 31 C 5.610806 1.356928 4.059894 3.683476 3.672300 32 H 8.043547 6.911488 6.816626 4.792593 3.126666 33 H 6.810123 3.412985 5.072922 4.313371 2.133313 34 H 4.118316 4.772390 5.745002 0.977321 3.240423 35 H 2.847627 2.278101 6.220825 3.355078 4.117229 36 H 2.453610 7.246239 10.609985 6.049181 6.882156 37 H 4.423350 8.706477 11.363592 6.572376 7.290172 38 H 6.768853 10.780678 12.682821 7.975942 8.785694 39 H 7.115207 9.734197 9.768866 5.796909 7.455417 40 H 4.919322 7.364955 7.983807 3.631718 5.625174 41 H 6.569767 4.507229 2.584536 2.261185 3.778253 42 H 8.867651 4.502956 2.590950 5.991512 6.106627 43 H 7.360457 2.554612 4.506179 5.763676 5.426617 44 H 4.183679 2.295775 6.144686 3.359310 2.073718 45 H 3.538496 3.824737 6.766939 2.721898 2.044207 46 H 4.193566 4.642367 5.468555 2.623273 5.181300 47 H 3.433493 4.388078 6.569964 3.939848 5.961138 48 H 4.592873 3.471895 4.882129 3.367060 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433058 0.000000 9 N 9.149674 11.238033 7.628201 0.000000 10 C 1.317537 1.358380 5.739672 9.921915 0.000000 11 C 2.200613 1.319532 5.666053 11.312288 2.087780 12 C 2.439961 3.603120 3.364701 10.017245 3.477301 13 C 3.301193 4.419313 2.967040 9.999654 4.296972 14 C 4.615594 5.900734 2.476407 10.045314 5.734074 15 C 5.743597 6.938587 3.180572 10.374823 6.788863 16 C 4.730066 6.442856 1.300684 8.885558 5.999747 17 C 6.069575 8.068457 2.302822 7.749391 7.381694 18 C 5.264903 7.383020 1.381667 6.857042 6.568139 19 C 8.225396 10.371413 6.488109 1.157412 9.082924 20 C 5.638394 7.871967 2.467404 5.383559 6.859840 21 C 6.541985 8.786739 3.729540 4.825831 7.718030 22 C 7.256034 9.501066 4.874457 3.505118 8.324546 23 C 7.174952 9.385365 5.086530 2.591370 8.152608 24 C 6.358950 8.532215 4.254286 3.505622 7.340960 25 C 5.538202 7.736839 2.876151 4.827002 6.653698 26 C 4.022534 4.375438 4.426657 11.337052 4.657481 27 C 4.394855 4.490084 5.188095 11.514242 4.783106 28 C 5.475417 5.062814 6.534027 12.829531 5.626632 29 C 6.165472 5.513500 7.204906 13.912949 6.296401 30 C 5.906854 5.416540 6.681884 13.776342 6.201191 31 C 4.902551 4.865368 5.356506 12.553125 5.429395 32 H 2.098305 2.151006 6.362244 9.626191 1.081066 33 H 3.229541 2.145963 6.159866 12.257974 3.146822 34 H 3.250979 5.040516 1.919402 8.150762 4.394057 35 H 5.092224 6.131473 3.316626 10.936888 6.147817 36 H 6.944529 8.962998 3.345285 7.701480 8.241105 37 H 6.912700 9.107592 4.065505 5.629621 8.111738 38 H 8.083617 10.306691 5.830596 3.487353 9.119188 39 H 6.614375 8.679300 4.894442 3.488307 7.477645 40 H 5.132613 7.229402 2.532396 5.639946 6.226987 41 H 4.190522 4.564306 4.939430 10.715971 4.592720 42 H 7.110791 6.237347 8.277522 14.915192 7.119307 43 H 6.700327 6.081483 7.437696 14.683025 6.966196 44 H 3.266166 3.955062 4.073606 10.944311 4.121105 45 H 2.527586 4.182785 2.756325 9.188852 3.751503 46 H 5.641509 6.970086 3.005511 9.657309 6.672238 47 H 6.642026 7.926303 3.474375 10.554388 7.748527 48 H 6.090405 6.952468 4.187073 11.338859 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799094 2.544394 1.563219 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976867 2.526380 1.506942 2.481671 17 C 7.239313 4.809220 4.825225 3.916772 4.664986 18 C 6.686714 4.391031 4.274906 3.672836 4.350958 19 C 10.358901 8.947568 8.922161 8.919691 9.277963 20 C 7.392106 5.362220 5.284751 4.937131 5.489378 21 C 8.368782 6.395390 6.521784 6.142927 6.775346 22 C 9.241262 7.469247 7.585890 7.340145 7.892926 23 C 9.242787 7.657934 7.619933 7.538551 7.942942 24 C 8.368326 6.821659 6.596035 6.599901 6.886220 25 C 7.400624 5.630748 5.344970 5.240327 5.575346 26 C 3.313269 2.515617 1.525463 2.537334 2.997962 27 C 3.739378 3.584011 2.536381 3.621035 3.662626 28 C 4.396831 4.719114 3.806072 4.763639 4.651824 29 C 4.696346 5.076618 4.348426 5.118540 5.091746 30 C 4.358716 4.386319 3.844262 4.417079 4.634069 31 C 3.668601 3.103782 2.557277 3.122684 3.614828 32 H 3.131499 4.464129 5.221925 6.638113 7.639218 33 H 1.080374 2.860539 3.598413 4.874907 5.922680 34 H 4.402958 2.664278 1.930553 2.481556 3.076706 35 H 4.909630 2.738040 2.163825 1.091717 2.153292 36 H 8.162179 5.770361 5.884761 4.952557 5.661499 37 H 8.609169 6.547609 6.810464 6.305236 7.047586 38 H 10.073008 8.327164 8.544877 8.268946 8.869990 39 H 8.618455 7.278210 6.937996 7.076284 7.229311 40 H 6.860640 5.149816 4.633906 4.619331 4.804903 41 H 4.035632 3.830583 2.733478 3.865119 3.816593 42 H 5.526370 6.123575 5.431235 6.168406 6.054537 43 H 4.998983 5.062659 4.689747 5.088637 5.344819 44 H 2.720011 1.089653 2.184922 2.812923 4.225005 45 H 3.297556 1.089277 2.176728 2.737805 4.183527 46 H 6.080235 4.222731 2.784161 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761812 10.288134 6.767201 27 C 4.877260 7.243170 6.561536 10.529915 7.377564 28 C 6.126795 8.530546 7.910203 11.865509 8.754876 29 C 6.576018 8.989350 8.553839 12.909684 9.549053 30 C 5.870178 8.219175 7.962877 12.722578 9.092995 31 C 4.531500 6.861740 6.611893 11.479014 7.764489 32 H 6.786233 7.985482 7.083664 8.881485 7.164869 33 H 5.739794 7.647120 7.230563 11.274420 8.085673 34 H 2.440166 4.189441 3.174841 7.094356 3.780336 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742027 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644115 2.672999 3.401445 39 H 6.184531 5.870665 4.631904 2.673274 3.401507 40 H 3.784652 4.022169 2.686876 4.590108 2.148096 41 H 4.899689 7.145389 6.290315 9.774554 6.919997 42 H 7.639167 10.054615 9.629359 13.927625 10.618843 43 H 6.510983 8.775595 8.659550 13.611218 9.864637 44 H 3.387405 5.160522 5.010287 9.858603 6.122774 45 H 2.569722 3.956271 3.547283 8.105666 4.479174 46 H 2.769324 4.791368 4.198135 8.597400 5.102154 47 H 2.685117 4.464726 4.392232 9.448131 5.588230 48 H 3.436938 5.698738 5.407190 10.257768 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031671 9.070635 9.025596 7.925005 6.718405 27 C 8.702102 9.608970 9.365621 8.151581 7.069296 28 C 10.082203 10.990374 10.724507 9.489505 8.430287 29 C 10.838901 11.846025 11.706388 10.526760 9.387011 30 C 10.316522 11.422561 11.444980 10.360294 9.132852 31 C 8.963027 10.091848 10.173763 9.140346 7.882251 32 H 7.933120 8.371693 8.094774 7.336769 6.840987 33 H 9.088246 10.046471 10.107270 9.217214 8.168683 34 H 5.104757 5.995504 5.839042 4.726591 3.538843 35 H 6.797027 8.065428 8.393813 7.543032 6.170842 36 H 2.929253 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263446 9.056069 8.681111 7.414160 6.432775 42 H 11.915609 12.911991 12.743964 11.543904 10.425611 43 H 11.040871 12.198991 12.304974 11.266958 10.007024 44 H 7.076616 8.228818 8.539783 7.771859 6.543394 45 H 5.409855 6.502985 6.797831 6.086187 4.904928 46 H 6.455272 7.445004 7.325345 6.172332 4.940651 47 H 6.782677 7.941601 8.097411 7.135856 5.821773 48 H 7.837339 8.942432 8.944954 7.838039 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612862 6.429521 7.189282 7.200360 33 H 3.166055 3.689828 4.094489 4.083599 3.606112 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046323 4.094282 36 H 7.308992 8.318831 9.600984 10.029785 9.215796 37 H 8.331414 9.142331 10.508209 11.150997 10.504458 38 H 10.045914 10.630005 12.013161 12.838783 12.368834 39 H 8.148948 8.191560 9.476935 10.606753 10.581673 40 H 5.904849 6.139092 7.478016 8.484420 8.322700 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920622 4.975769 4.040425 45 H 3.461014 4.488534 5.708026 6.129239 5.423523 46 H 3.319636 3.649047 4.727764 5.433468 5.217273 47 H 4.007837 4.724258 5.633814 5.956965 5.404928 48 H 2.671946 3.194772 3.927327 4.236445 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434559 5.024656 4.982097 0.000000 35 H 2.827980 7.126648 4.779803 3.483583 0.000000 36 H 7.861024 8.796475 8.574209 5.230105 5.211526 37 H 9.129042 8.394215 9.261518 5.632524 6.806430 38 H 11.022690 9.124389 10.880898 7.017700 8.931497 39 H 9.437546 7.383280 9.494050 5.012705 8.081809 40 H 7.130679 6.480375 7.591282 2.756624 5.632992 41 H 3.363420 5.278907 4.253258 3.182830 4.521331 42 H 3.383811 7.967550 4.847942 6.933366 6.052490 43 H 2.132504 7.986103 4.103014 6.554082 4.562787 44 H 2.800207 5.158835 2.677560 3.644838 2.561069 45 H 4.099030 4.602618 3.783847 2.559404 3.028847 46 H 4.242162 7.415415 6.259524 2.653514 3.060121 47 H 4.428738 8.596353 6.840299 3.881578 2.514094 48 H 3.069374 7.887897 5.750523 3.754533 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317034 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814946 10.099466 7.351513 5.456609 42 H 11.091051 12.233251 13.909940 11.582883 9.502760 43 H 9.723364 11.144998 13.113396 11.541162 9.239242 44 H 6.056177 7.087163 9.032617 8.286765 6.107821 45 H 4.864733 5.513097 7.318784 6.656062 4.598832 46 H 5.798913 6.885439 8.468962 6.399610 4.061904 47 H 5.351685 6.963060 8.869701 7.555552 5.164539 48 H 6.691899 8.110856 9.929642 8.105687 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974882 4.514109 0.000000 45 H 4.571363 7.187003 6.069618 1.770110 0.000000 46 H 3.490856 6.387167 6.050622 4.763284 4.411684 47 H 4.893549 6.870054 5.983102 4.908915 4.829180 48 H 3.557998 5.131490 4.544766 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494598812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2869 880. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000113 0.000000744 0.000000279 2 9 0.000000311 0.000001141 0.000000662 3 9 -0.000000397 0.000000389 -0.000000076 4 8 -0.000000125 -0.000000034 -0.000000158 5 7 0.000000627 -0.000000151 0.000000296 6 7 0.000000885 -0.000000674 0.000000474 7 7 0.000000961 -0.000000706 0.000000454 8 7 -0.000000253 0.000000053 -0.000000106 9 7 -0.000000480 -0.000002130 -0.000001142 10 6 0.000000883 -0.000000667 0.000000115 11 6 0.000001073 0.000000119 0.000000482 12 6 0.000000460 0.000000123 0.000000384 13 6 -0.000000006 0.000000276 0.000000200 14 6 -0.000000147 0.000000674 0.000000132 15 6 -0.000000624 0.000000833 -0.000000074 16 6 0.000000007 0.000000485 0.000000181 17 6 -0.000000059 0.000000233 0.000000069 18 6 -0.000000122 -0.000000051 -0.000000180 19 6 -0.000000420 -0.000001766 -0.000000987 20 6 -0.000000240 -0.000000519 -0.000000340 21 6 -0.000000085 -0.000000711 -0.000000350 22 6 -0.000000210 -0.000001128 -0.000000560 23 6 -0.000000328 -0.000001368 -0.000000746 24 6 -0.000000485 -0.000001124 -0.000000784 25 6 -0.000000445 -0.000000725 -0.000000554 26 6 0.000000042 0.000000572 0.000000237 27 6 -0.000000151 0.000000354 0.000000020 28 6 -0.000000236 0.000000603 0.000000085 29 6 -0.000000045 0.000000950 0.000000393 30 6 0.000000159 0.000001125 0.000000555 31 6 0.000000193 0.000000973 0.000000393 32 1 0.000000969 -0.000001187 0.000000158 33 1 0.000000949 0.000000185 0.000000700 34 1 -0.000000209 -0.000000133 -0.000000135 35 1 -0.000000022 0.000000949 0.000000368 36 1 -0.000000051 0.000000239 0.000000080 37 1 0.000000049 -0.000000538 -0.000000153 38 1 -0.000000068 -0.000001282 -0.000000518 39 1 -0.000000624 -0.000001325 -0.000000945 40 1 -0.000000511 -0.000000581 -0.000000580 41 1 -0.000000303 0.000000071 -0.000000143 42 1 -0.000000070 0.000001095 0.000000403 43 1 0.000000276 0.000001434 0.000000746 44 1 0.000000660 0.000000482 0.000000601 45 1 0.000000535 0.000000042 0.000000381 46 1 -0.000000781 0.000000567 -0.000000259 47 1 -0.000000775 0.000001067 -0.000000057 48 1 -0.000000652 0.000001020 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000624 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 0.000000076 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= -4.32D-11 DEPred=-5.23D-12 R= 8.26D+00 Trust test= 8.26D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00366 0.00486 0.00620 0.00784 Eigenvalues --- 0.00888 0.01055 0.01330 0.01608 0.01669 Eigenvalues --- 0.01856 0.01988 0.02126 0.02130 0.02163 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02248 0.02265 0.02278 0.02291 Eigenvalues --- 0.02300 0.02327 0.02354 0.02370 0.02481 Eigenvalues --- 0.02533 0.02973 0.03087 0.03442 0.04420 Eigenvalues --- 0.04903 0.05090 0.05262 0.05502 0.05563 Eigenvalues --- 0.05623 0.05984 0.06764 0.07227 0.07380 Eigenvalues --- 0.07653 0.08532 0.08626 0.09635 0.12866 Eigenvalues --- 0.15304 0.15762 0.15856 0.15973 0.15979 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16021 Eigenvalues --- 0.16038 0.16096 0.16307 0.17551 0.17859 Eigenvalues --- 0.19187 0.19723 0.21546 0.22022 0.22268 Eigenvalues --- 0.22897 0.23139 0.23483 0.23513 0.23724 Eigenvalues --- 0.24175 0.24617 0.24982 0.25007 0.25097 Eigenvalues --- 0.25404 0.25769 0.25939 0.26880 0.27965 Eigenvalues --- 0.28457 0.29577 0.29763 0.30636 0.31595 Eigenvalues --- 0.33205 0.33725 0.34477 0.34591 0.34714 Eigenvalues --- 0.34767 0.35065 0.35159 0.35361 0.35513 Eigenvalues --- 0.35544 0.35580 0.35609 0.35642 0.35736 Eigenvalues --- 0.35984 0.36057 0.36137 0.36649 0.37926 Eigenvalues --- 0.39921 0.40786 0.41302 0.42850 0.43035 Eigenvalues --- 0.43631 0.45536 0.46121 0.46312 0.47071 Eigenvalues --- 0.47209 0.47464 0.47694 0.48140 0.48370 Eigenvalues --- 0.48723 0.50185 0.51195 0.51458 0.52514 Eigenvalues --- 0.52887 0.53988 0.55871 0.56380 0.60256 Eigenvalues --- 0.66993 0.69227 1.30960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.33817366D-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= 2.88241887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 0.00000 0.00000 -0.00000 -0.00000 1.27169 D6 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D7 -2.93454 0.00000 0.00000 -0.00000 -0.00000 -2.93454 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 0.00000 0.00000 0.00000 0.00000 0.03450 D14 -1.55881 0.00000 0.00000 0.00000 0.00000 -1.55881 D15 2.58204 0.00000 0.00000 0.00000 0.00000 2.58204 D16 0.54245 -0.00000 0.00000 0.00000 0.00000 0.54245 D17 1.55322 -0.00000 0.00000 -0.00000 -0.00000 1.55322 D18 -0.58911 -0.00000 0.00000 -0.00000 -0.00000 -0.58912 D19 -2.62870 -0.00000 0.00000 -0.00000 -0.00000 -2.62871 D20 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01304 -0.00000 0.00000 0.00000 0.00000 0.01304 D29 -3.14055 -0.00000 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-0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000026 0.000004 NO Predicted change in Energy=-2.686241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926427 6.673795 2 9 0 -1.988850 10.819402 2.821669 3 9 0 2.368149 9.375470 -0.054391 4 8 0 1.084417 8.418274 4.470437 5 7 0 1.125785 11.197760 5.089103 6 7 0 2.143748 10.918692 5.934764 7 7 0 2.701439 12.623944 4.566400 8 7 0 -0.492434 7.381508 6.490012 9 7 0 3.769465 4.254660 11.989875 10 6 0 3.060368 11.797187 5.582687 11 6 0 1.479452 12.213721 4.284216 12 6 0 -0.101774 10.427968 5.116085 13 6 0 -0.055049 9.191348 4.179926 14 6 0 -1.351271 8.339418 4.374025 15 6 0 -1.369239 7.118145 3.444045 16 6 0 -1.478481 7.879647 5.803466 17 6 0 -2.193906 7.228561 8.034224 18 6 0 -0.874598 7.012628 7.765505 19 6 0 2.985452 4.722412 11.278444 20 6 0 0.120965 6.429658 8.682227 21 6 0 -0.114488 6.371195 10.060155 22 6 0 0.818225 5.809888 10.914098 23 6 0 2.013890 5.301708 10.397129 24 6 0 2.264385 5.361696 9.023634 25 6 0 1.322411 5.922180 8.177888 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179238 9.294619 1.966535 28 6 0 1.283831 9.733940 0.658679 29 6 0 0.321193 10.524496 0.058037 30 6 0 -0.790605 10.885538 0.808423 31 6 0 -0.892529 10.445720 2.114776 32 1 0 4.019163 11.848622 6.079446 33 1 0 0.823867 12.619185 3.527239 34 1 0 0.912125 7.972870 5.323132 35 1 0 -2.207682 8.975059 4.140859 36 1 0 -2.744178 7.002736 8.934825 37 1 0 -1.027571 6.781939 10.475301 38 1 0 0.628889 5.770680 11.980346 39 1 0 3.191626 4.967484 8.624423 40 1 0 1.511133 5.963302 7.112431 41 1 0 1.954120 8.677041 2.399301 42 1 0 0.441632 10.846923 -0.968928 43 1 0 -1.578958 11.502564 0.394465 44 1 0 -0.929810 11.080980 4.841721 45 1 0 -0.239749 10.104721 6.147103 46 1 0 -0.487258 6.499179 3.616930 47 1 0 -2.260352 6.514501 3.627485 48 1 0 -1.377488 7.428147 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918014 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647687 4.234244 4.799819 0.000000 5 N 5.482244 3.871093 5.596403 2.847806 0.000000 6 N 5.977748 5.174899 6.188850 3.085211 1.352506 7 N 7.665853 5.319706 5.658213 4.506843 2.188586 8 N 2.551354 5.245486 7.415391 2.764059 4.375495 9 N 9.341984 12.661361 13.162474 9.004838 10.139840 10 C 7.255121 5.837284 6.174182 4.069219 2.084599 11 C 6.630311 4.014011 5.260129 3.820491 1.343540 12 C 4.117961 2.996435 5.825984 2.421318 1.449209 13 C 4.045222 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875232 2.438870 3.849319 15 C 3.697721 3.804021 5.594876 2.960447 5.057135 16 C 1.734535 4.218264 7.165789 2.938627 4.278129 17 C 1.718370 6.333003 9.531382 4.986320 5.953875 18 C 2.540023 6.338344 8.789152 4.083019 5.355370 19 C 8.187359 11.551364 12.266424 7.976358 9.148576 20 C 3.984786 7.620192 9.489791 4.756260 6.054337 21 C 4.699643 8.700314 10.839428 6.072302 7.038847 22 C 6.072252 9.922818 11.637155 6.956673 7.940676 23 C 6.758154 10.190901 11.222981 6.760368 7.982938 24 C 6.291548 9.291982 9.926313 5.609509 7.129978 25 C 4.977346 7.977237 8.988281 4.475747 6.116453 26 C 5.273673 2.369967 3.620786 2.360646 3.012765 27 C 6.427594 3.618425 2.346101 2.654524 3.657216 28 C 7.590326 4.070281 1.346371 4.037356 4.668661 29 C 7.836055 3.613990 2.350091 4.948531 5.139287 30 C 6.924174 2.343783 3.605895 4.797233 4.700452 31 C 5.610813 1.356928 4.059894 3.683476 3.672298 32 H 8.043569 6.911485 6.816618 4.792592 3.126666 33 H 6.810139 3.412979 5.072924 4.313371 2.133313 34 H 4.118318 4.772391 5.745001 0.977321 3.240422 35 H 2.847628 2.278103 6.220826 3.355077 4.117228 36 H 2.453610 7.246250 10.609984 6.049185 6.882181 37 H 4.423347 8.706507 11.363614 6.572403 7.290237 38 H 6.768850 10.780702 12.682840 7.975963 8.785746 39 H 7.115210 9.734178 9.768841 5.796885 7.455369 40 H 4.919326 7.364932 7.983777 3.631680 5.625113 41 H 6.569766 4.507230 2.584536 2.261183 3.778253 42 H 8.867654 4.502956 2.590949 5.991511 6.106626 43 H 7.360464 2.554612 4.506179 5.763676 5.426616 44 H 4.183696 2.295778 6.144689 3.359310 2.073718 45 H 3.538518 3.824740 6.766939 2.721898 2.044207 46 H 4.193556 4.642365 5.468546 2.623273 5.181299 47 H 3.433475 4.388078 6.569960 3.939847 5.961138 48 H 4.592862 3.471891 4.882126 3.367062 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433059 0.000000 9 N 9.149681 11.238042 7.628202 0.000000 10 C 1.317537 1.358380 5.739675 9.921925 0.000000 11 C 2.200613 1.319532 5.666053 11.312294 2.087780 12 C 2.439962 3.603119 3.364701 10.017246 3.477301 13 C 3.301194 4.419310 2.967040 9.999655 4.296971 14 C 4.615595 5.900731 2.476408 10.045316 5.734073 15 C 5.743598 6.938583 3.180576 10.374828 6.788862 16 C 4.730072 6.442858 1.300684 8.885558 5.999752 17 C 6.069600 8.068480 2.302822 7.749391 7.381719 18 C 5.264918 7.383033 1.381667 6.857042 6.568155 19 C 8.225404 10.371423 6.488109 1.157412 9.082935 20 C 5.638407 7.871980 2.467404 5.383559 6.859855 21 C 6.542034 8.786789 3.729544 4.825830 7.718084 22 C 7.256078 9.501112 4.874459 3.505118 8.324597 23 C 7.174962 9.385375 5.086530 2.591370 8.152620 24 C 6.358921 8.532186 4.254284 3.505622 7.340930 25 C 5.538171 7.736808 2.876148 4.827002 6.653666 26 C 4.022532 4.375432 4.426657 11.337054 4.657475 27 C 4.394853 4.490078 5.188094 11.514244 4.783100 28 C 5.475414 5.062807 6.534026 12.829532 5.626626 29 C 6.165469 5.513492 7.204906 13.912950 6.296394 30 C 5.906851 5.416532 6.681884 13.776344 6.201184 31 C 4.902549 4.865361 5.356507 12.553128 5.429389 32 H 2.098305 2.151006 6.362247 9.626203 1.081065 33 H 3.229542 2.145963 6.159865 12.257979 3.146821 34 H 3.250978 5.040514 1.919402 8.150764 4.394055 35 H 5.092224 6.131470 3.316625 10.936888 6.147815 36 H 6.944559 8.963028 3.345285 7.701481 8.241138 37 H 6.912776 9.107670 4.065512 5.629621 8.111821 38 H 8.083681 10.306760 5.830600 3.487353 9.119262 39 H 6.614317 8.679241 4.894437 3.488307 7.477582 40 H 5.132543 7.229333 2.532389 5.639946 6.226914 41 H 4.190520 4.564302 4.939428 10.715972 4.592716 42 H 7.110788 6.237338 8.277521 14.915193 7.119300 43 H 6.700325 6.081475 7.437697 14.683027 6.966190 44 H 3.266166 3.955062 4.073604 10.944311 4.121105 45 H 2.527587 4.182786 2.756324 9.188852 3.751504 46 H 5.641511 6.970081 3.005517 9.657317 6.672237 47 H 6.642028 7.926300 3.474378 10.554391 7.748526 48 H 6.090406 6.952463 4.187077 11.338865 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976870 2.526381 1.506942 2.481671 17 C 7.239333 4.809237 4.825231 3.916771 4.664977 18 C 6.686725 4.391040 4.274910 3.672836 4.350956 19 C 10.358908 8.947570 8.922163 8.919692 9.277968 20 C 7.392116 5.362226 5.284754 4.937132 5.489379 21 C 8.368825 6.395420 6.521801 6.142932 6.775342 22 C 9.241301 7.469272 7.585905 7.340150 7.892923 23 C 9.242795 7.657937 7.619936 7.538552 7.942946 24 C 8.368300 6.821639 6.596023 6.599899 6.886229 25 C 7.400597 5.630725 5.344956 5.240324 5.575355 26 C 3.313265 2.515617 1.525463 2.537334 2.997961 27 C 3.739376 3.584012 2.536381 3.621034 3.662623 28 C 4.396828 4.719115 3.806072 4.763638 4.651820 29 C 4.696342 5.076620 4.348426 5.118540 5.091742 30 C 4.358711 4.386321 3.844262 4.417079 4.634066 31 C 3.668595 3.103783 2.557277 3.122684 3.614826 32 H 3.131498 4.464128 5.221923 6.638112 7.639217 33 H 1.080373 2.860538 3.598411 4.874903 5.922676 34 H 4.402956 2.664276 1.930553 2.481556 3.076710 35 H 4.909627 2.738039 2.163824 1.091717 2.153292 36 H 8.162204 5.770380 5.884769 4.952556 5.661488 37 H 8.609237 6.547658 6.810492 6.305244 7.047577 38 H 10.073066 8.327201 8.544899 8.268953 8.869984 39 H 8.618404 7.278173 6.937974 7.076280 7.229326 40 H 6.860579 5.149768 4.633875 4.619324 4.804921 41 H 4.035632 3.830583 2.733478 3.865117 3.816591 42 H 5.526367 6.123577 5.431235 6.168405 6.054532 43 H 4.998978 5.062661 4.689748 5.088637 5.344815 44 H 2.720010 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737806 4.183528 46 H 6.080231 4.222730 2.784160 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171192 1.091842 48 H 5.884076 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771720 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161076 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254441 5.761815 10.288135 6.767203 27 C 4.877259 7.243172 6.561537 10.529916 7.377564 28 C 6.126794 8.530547 7.910204 11.865510 8.754876 29 C 6.576018 8.989353 8.553841 12.909686 9.549055 30 C 5.870179 8.219181 7.962880 12.722581 9.092998 31 C 4.531502 6.861746 6.611897 11.479016 7.764492 32 H 6.786238 7.985509 7.083681 8.881498 7.164886 33 H 5.739795 7.647137 7.230572 11.274425 8.085681 34 H 2.440166 4.189444 3.174843 7.094357 3.780339 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820200 2.742019 2.723897 4.581598 2.158321 38 H 6.858761 5.066110 4.644114 2.673000 3.401445 39 H 6.184528 5.870669 4.631904 2.673274 3.401507 40 H 3.784648 4.022176 2.686877 4.590108 2.148096 41 H 4.899687 7.145388 6.290315 9.774554 6.919996 42 H 7.639167 10.054618 9.629361 13.927626 10.618844 43 H 6.510984 8.775602 8.659554 13.611220 9.864640 44 H 3.387407 5.160537 5.010294 9.858604 6.122778 45 H 2.569727 3.956292 3.547294 8.105666 4.479180 46 H 2.769324 4.791360 4.198134 8.597407 5.102156 47 H 2.685115 4.464711 4.392227 9.448134 5.588228 48 H 3.436938 5.698731 5.407189 10.257773 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031686 9.070649 9.025598 7.924993 6.718391 27 C 8.702115 9.608983 9.365622 8.151568 7.069282 28 C 10.082217 10.990386 10.724508 9.489493 8.430273 29 C 10.838916 11.846039 11.706390 10.526748 9.386998 30 C 10.316538 11.422575 11.444982 10.360283 9.132840 31 C 8.963044 10.091863 10.173765 9.140335 7.882240 32 H 7.933179 8.371749 8.094788 7.336737 6.840954 33 H 9.088283 10.046505 10.107276 9.217191 8.168658 34 H 5.104771 5.995516 5.839044 4.726579 3.538827 35 H 6.797031 8.065432 8.393813 7.543028 6.170837 36 H 2.929246 4.246307 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263459 9.056080 8.681111 7.414146 6.432759 42 H 11.915623 12.912004 12.743965 11.543891 10.425598 43 H 11.040887 12.199006 12.304977 11.266947 10.007013 44 H 7.076643 8.228840 8.539784 7.771839 6.543372 45 H 5.409887 6.503010 6.797833 6.086164 4.904903 46 H 6.455268 7.445003 7.325351 6.172345 4.940664 47 H 6.782663 7.941590 8.097413 7.135869 5.821787 48 H 7.837337 8.942431 8.944959 7.838048 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612855 6.429512 7.189273 7.200352 33 H 3.166051 3.689828 4.094489 4.083597 3.606107 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.308998 8.318833 9.600986 10.029789 9.215802 37 H 8.331441 9.142356 10.508233 11.151022 10.504485 38 H 10.045936 10.630025 12.013181 12.838804 12.368856 39 H 8.148926 8.191536 9.476911 10.606730 10.581652 40 H 5.904820 6.139060 7.477987 8.484393 8.322674 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920626 4.975772 4.040429 45 H 3.461014 4.488534 5.708027 6.129241 5.423525 46 H 3.319632 3.649041 4.727757 5.433461 5.217267 47 H 4.007836 4.724255 5.633811 5.956962 5.404926 48 H 2.671946 3.194771 3.927325 4.236441 3.850212 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434559 5.024654 4.982095 0.000000 35 H 2.827982 7.126646 4.779799 3.483582 0.000000 36 H 7.861032 8.796510 8.574231 5.230109 5.211526 37 H 9.129070 8.394305 9.261579 5.632547 6.806438 38 H 11.022713 9.124471 10.880950 7.017718 8.931503 39 H 9.437526 7.383210 9.494004 5.012683 8.081802 40 H 7.130653 6.480298 7.591227 2.756586 5.632984 41 H 3.363420 5.278901 4.253260 3.182829 4.521331 42 H 3.383811 7.967540 4.847941 6.933365 6.052491 43 H 2.132504 7.986096 4.103009 6.554082 4.562789 44 H 2.800210 5.158835 2.677560 3.644835 2.561067 45 H 4.099033 4.602619 3.783848 2.559400 3.028847 46 H 4.242157 7.415413 6.259519 2.653519 3.060121 47 H 4.428737 8.596352 6.840295 3.881581 2.514095 48 H 3.069371 7.887895 5.750518 3.754538 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744388 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814969 10.099485 7.351488 5.456575 42 H 11.091054 12.233276 13.909961 11.582860 9.502733 43 H 9.723371 11.145026 13.113418 11.541142 9.239218 44 H 6.056195 7.087210 9.032652 8.286730 6.107778 45 H 4.864758 5.513152 7.318823 6.656023 4.598782 46 H 5.798902 6.885430 8.468956 6.399629 4.061927 47 H 5.351666 6.963036 8.869683 7.555575 5.164569 48 H 6.691889 8.110850 9.929640 8.105700 5.719926 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974887 4.514113 0.000000 45 H 4.571362 7.187005 6.069621 1.770110 0.000000 46 H 3.490850 6.387160 6.050616 4.763283 4.411685 47 H 4.893546 6.870051 5.983100 4.908914 4.829181 48 H 3.557999 5.131486 4.544761 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491441428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000022 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2838 2415. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000713 0.000000240 2 9 0.000000467 0.000001077 0.000000667 3 9 -0.000000358 0.000000407 -0.000000094 4 8 -0.000000164 -0.000000091 0.000000048 5 7 0.000001032 -0.000000064 0.000000462 6 7 0.000000377 -0.000000426 -0.000000238 7 7 0.000001227 -0.000000088 0.000000315 8 7 -0.000000061 0.000000019 -0.000000138 9 7 -0.000000483 -0.000002104 -0.000001166 10 6 0.000001028 -0.000001180 0.000000663 11 6 0.000000525 -0.000000581 0.000000662 12 6 0.000000549 0.000000229 0.000000402 13 6 0.000000154 0.000000543 0.000000093 14 6 -0.000000235 0.000000595 0.000000274 15 6 -0.000000586 0.000000874 -0.000000024 16 6 -0.000000601 0.000000514 -0.000000188 17 6 -0.000000137 0.000000339 0.000000012 18 6 -0.000000308 -0.000000153 0.000000085 19 6 -0.000000348 -0.000001850 -0.000000871 20 6 -0.000000188 -0.000000496 -0.000000305 21 6 -0.000000114 -0.000000646 -0.000000315 22 6 -0.000000078 -0.000001048 -0.000000483 23 6 -0.000000450 -0.000001289 -0.000000807 24 6 -0.000000488 -0.000001265 -0.000000803 25 6 -0.000000367 -0.000000827 -0.000000600 26 6 -0.000000087 0.000000517 0.000000210 27 6 -0.000000206 0.000000415 0.000000058 28 6 -0.000000112 0.000000518 0.000000176 29 6 -0.000000078 0.000000982 0.000000274 30 6 0.000000135 0.000001162 0.000000539 31 6 0.000000094 0.000000889 0.000000659 32 1 0.000001117 -0.000001074 0.000000181 33 1 0.000000963 0.000000224 0.000000636 34 1 -0.000000126 -0.000000116 -0.000000274 35 1 -0.000000024 0.000000955 0.000000344 36 1 0.000000017 0.000000300 0.000000066 37 1 0.000000126 -0.000000434 -0.000000162 38 1 0.000000004 -0.000001161 -0.000000512 39 1 -0.000000691 -0.000001444 -0.000000952 40 1 -0.000000594 -0.000000695 -0.000000595 41 1 -0.000000304 0.000000103 -0.000000187 42 1 -0.000000068 0.000001119 0.000000388 43 1 0.000000272 0.000001438 0.000000734 44 1 0.000000653 0.000000440 0.000000588 45 1 0.000000522 0.000000046 0.000000277 46 1 -0.000000795 0.000000532 -0.000000283 47 1 -0.000000785 0.000001053 -0.000000069 48 1 -0.000000658 0.000001032 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000133 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 102 196 DE= 6.55D-11 DEPred=-2.69D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00287 0.00356 0.00486 0.00620 0.00798 Eigenvalues --- 0.00885 0.01053 0.01331 0.01615 0.01671 Eigenvalues --- 0.01854 0.01988 0.02125 0.02128 0.02158 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02248 0.02265 0.02279 0.02291 Eigenvalues --- 0.02300 0.02326 0.02355 0.02370 0.02481 Eigenvalues --- 0.02533 0.02980 0.03110 0.03443 0.04413 Eigenvalues --- 0.04908 0.05095 0.05267 0.05501 0.05562 Eigenvalues --- 0.05623 0.05984 0.06763 0.07236 0.07380 Eigenvalues --- 0.07614 0.08534 0.08633 0.09632 0.12862 Eigenvalues --- 0.15306 0.15775 0.15858 0.15973 0.15980 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16021 Eigenvalues --- 0.16040 0.16096 0.16311 0.17550 0.17850 Eigenvalues --- 0.19186 0.19736 0.21560 0.22022 0.22274 Eigenvalues --- 0.22907 0.23146 0.23483 0.23517 0.23723 Eigenvalues --- 0.24175 0.24618 0.24981 0.25007 0.25105 Eigenvalues --- 0.25400 0.25768 0.25938 0.26881 0.27956 Eigenvalues --- 0.28459 0.29574 0.29763 0.30641 0.31614 Eigenvalues --- 0.33206 0.33719 0.34477 0.34590 0.34714 Eigenvalues --- 0.34767 0.35062 0.35158 0.35355 0.35513 Eigenvalues --- 0.35544 0.35579 0.35608 0.35642 0.35734 Eigenvalues --- 0.35982 0.36055 0.36132 0.36646 0.37932 Eigenvalues --- 0.39930 0.40787 0.41351 0.42858 0.43018 Eigenvalues --- 0.43629 0.45537 0.46122 0.46310 0.47070 Eigenvalues --- 0.47253 0.47471 0.47709 0.48122 0.48369 Eigenvalues --- 0.48730 0.50176 0.51181 0.51537 0.52475 Eigenvalues --- 0.52892 0.53976 0.55886 0.56416 0.60275 Eigenvalues --- 0.66937 0.69277 1.30993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.72428412D-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= 2.87050823D-03 Quartic linear search produced a step of -0.86244. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 0.00000 1.86265 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15218 0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 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 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.480301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926437 6.673794 2 9 0 -1.988853 10.819396 2.821667 3 9 0 2.368152 9.375483 -0.054391 4 8 0 1.084421 8.418280 4.470438 5 7 0 1.125776 11.197763 5.089107 6 7 0 2.143737 10.918697 5.934772 7 7 0 2.701428 12.623954 4.566415 8 7 0 -0.492432 7.381502 6.490008 9 7 0 3.769461 4.254648 11.989873 10 6 0 3.060356 11.797195 5.582702 11 6 0 1.479443 12.213727 4.284225 12 6 0 -0.101781 10.427968 5.116084 13 6 0 -0.055048 9.191349 4.179925 14 6 0 -1.351266 8.339411 4.374020 15 6 0 -1.369222 7.118136 3.444043 16 6 0 -1.478479 7.879644 5.803462 17 6 0 -2.193901 7.228570 8.034224 18 6 0 -0.874595 7.012629 7.765503 19 6 0 2.985449 4.722403 11.278442 20 6 0 0.120966 6.429657 8.682225 21 6 0 -0.114469 6.371233 10.060158 22 6 0 0.818243 5.809923 10.914101 23 6 0 2.013888 5.301701 10.397127 24 6 0 2.264365 5.361650 9.023627 25 6 0 1.322393 5.922138 8.177881 26 6 0 0.070073 9.649269 2.730204 27 6 0 1.179240 9.294625 1.966535 28 6 0 1.283832 9.733948 0.658679 29 6 0 0.321191 10.524500 0.058037 30 6 0 -0.790608 10.885537 0.808422 31 6 0 -0.892532 10.445718 2.114775 32 1 0 4.019148 11.848633 6.079465 33 1 0 0.823861 12.619191 3.527245 34 1 0 0.912128 7.972871 5.323129 35 1 0 -2.207680 8.975046 4.140848 36 1 0 -2.744172 7.002751 8.934828 37 1 0 -1.027535 6.782010 10.475307 38 1 0 0.628921 5.770745 11.980353 39 1 0 3.191591 4.967406 8.624412 40 1 0 1.511101 5.963230 7.112420 41 1 0 1.954125 8.677050 2.399300 42 1 0 0.441629 10.846928 -0.968928 43 1 0 -1.578963 11.502561 0.394464 44 1 0 -0.929817 11.080978 4.841716 45 1 0 -0.239759 10.104720 6.147101 46 1 0 -0.487240 6.499173 3.616938 47 1 0 -2.260335 6.514490 3.627477 48 1 0 -1.377462 7.428136 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918003 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647685 4.234244 4.799821 0.000000 5 N 5.482228 3.871093 5.596407 2.847804 0.000000 6 N 5.977730 5.174899 6.188857 3.085208 1.352506 7 N 7.665837 5.319710 5.658223 4.506842 2.188586 8 N 2.551354 5.245485 7.415393 2.764061 4.375496 9 N 9.341983 12.661362 13.162481 9.004841 10.139846 10 C 7.255103 5.837286 6.174192 4.069216 2.084599 11 C 6.630297 4.014015 5.260135 3.820490 1.343540 12 C 4.117947 2.996432 5.825985 2.421318 1.449209 13 C 4.045216 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875231 2.438870 3.849319 15 C 3.697731 3.804027 5.594874 2.960443 5.057134 16 C 1.734535 4.218261 7.165790 2.938628 4.278126 17 C 1.718370 6.332995 9.531383 4.986319 5.953862 18 C 2.540022 6.338340 8.789154 4.083020 5.355364 19 C 8.187359 11.551366 12.266430 7.976361 9.148581 20 C 3.984786 7.620190 9.489794 4.756261 6.054335 21 C 4.699644 8.700300 10.839420 6.072290 7.038817 22 C 6.072253 9.922807 11.637149 6.956664 7.940652 23 C 6.758154 10.190902 11.222986 6.760370 7.982942 24 C 6.291546 9.291994 9.926330 5.609526 7.130010 25 C 4.977344 7.977250 8.988298 4.475767 6.116486 26 C 5.273668 2.369966 3.620786 2.360646 3.012767 27 C 6.427591 3.618425 2.346101 2.654525 3.657218 28 C 7.590323 4.070281 1.346371 4.037357 4.668664 29 C 7.836050 3.613990 2.350091 4.948532 5.139290 30 C 6.924168 2.343784 3.605895 4.797234 4.700454 31 C 5.610806 1.356928 4.059894 3.683476 3.672300 32 H 8.043550 6.911487 6.816630 4.792590 3.126666 33 H 6.810127 3.412985 5.072927 4.313370 2.133313 34 H 4.118316 4.772390 5.745002 0.977321 3.240423 35 H 2.847628 2.278103 6.220821 3.355078 4.117231 36 H 2.453610 7.246242 10.609984 6.049184 6.882165 37 H 4.423349 8.706481 11.363596 6.572381 7.290183 38 H 6.768852 10.780684 12.682827 7.975948 8.785707 39 H 7.115208 9.734199 9.768869 5.796912 7.455422 40 H 4.919322 7.364956 7.983807 3.631720 5.625175 41 H 6.569766 4.507229 2.584536 2.261185 3.778255 42 H 8.867649 4.502956 2.590950 5.991512 6.106630 43 H 7.360456 2.554612 4.506179 5.763677 5.426619 44 H 4.183684 2.295774 6.144687 3.359310 2.073718 45 H 3.538500 3.824736 6.766941 2.721899 2.044207 46 H 4.193562 4.642373 5.468554 2.623271 5.181298 47 H 3.433492 4.388080 6.569955 3.939846 5.961137 48 H 4.592873 3.471902 4.882117 3.367053 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433059 0.000000 9 N 9.149686 11.238047 7.628202 0.000000 10 C 1.317537 1.358380 5.739674 9.921930 0.000000 11 C 2.200613 1.319532 5.666054 11.312300 2.087780 12 C 2.439962 3.603120 3.364704 10.017253 3.477301 13 C 3.301193 4.419311 2.967041 9.999659 4.296971 14 C 4.615593 5.900733 2.476407 10.045315 5.734072 15 C 5.743594 6.938584 3.180569 10.374817 6.788860 16 C 4.730067 6.442856 1.300684 8.885558 5.999747 17 C 6.069583 8.068465 2.302822 7.749391 7.381702 18 C 5.264909 7.383026 1.381667 6.857042 6.568145 19 C 8.225408 10.371426 6.488109 1.157412 9.082938 20 C 5.638402 7.871975 2.467404 5.383559 6.859849 21 C 6.541997 8.786751 3.729540 4.825831 7.718043 22 C 7.256047 9.501080 4.874457 3.505118 8.324561 23 C 7.174964 9.385376 5.086530 2.591370 8.152621 24 C 6.358957 8.532222 4.254286 3.505622 7.340968 25 C 5.538208 7.736845 2.876152 4.827002 6.653704 26 C 4.022535 4.375438 4.426658 11.337057 4.657480 27 C 4.394857 4.490085 5.188096 11.514249 4.783107 28 C 5.475420 5.062817 6.534027 12.829537 5.626635 29 C 6.165475 5.513503 7.204906 13.912955 6.296404 30 C 5.906855 5.416542 6.681885 13.776347 6.201192 31 C 4.902552 4.865368 5.356507 12.553131 5.429395 32 H 2.098305 2.151006 6.362245 9.626207 1.081065 33 H 3.229542 2.145963 6.159868 12.257985 3.146822 34 H 3.250978 5.040515 1.919403 8.150767 4.394055 35 H 5.092226 6.131475 3.316626 10.936890 6.147818 36 H 6.944539 8.963008 3.345285 7.701479 8.241116 37 H 6.912713 9.107606 4.065505 5.629621 8.111752 38 H 8.083633 10.306708 5.830597 3.487353 9.119206 39 H 6.614380 8.679304 4.894442 3.488307 7.477650 40 H 5.132614 7.229402 2.532397 5.639946 6.226988 41 H 4.190524 4.564307 4.939431 10.715977 4.592722 42 H 7.110795 6.237351 8.277522 14.915198 7.119311 43 H 6.700329 6.081485 7.437697 14.683031 6.966197 44 H 3.266166 3.955061 4.073609 10.944320 4.121105 45 H 2.527587 4.182785 2.756328 9.188861 3.751503 46 H 5.641506 6.970083 3.005505 9.657299 6.672234 47 H 6.642025 7.926301 3.474374 10.554382 7.748524 48 H 6.090400 6.952463 4.187070 11.338851 6.994745 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799094 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562574 1.535153 0.000000 16 C 5.462753 2.976868 2.526381 1.506942 2.481670 17 C 7.239320 4.809227 4.825227 3.916771 4.664981 18 C 6.686719 4.391036 4.274909 3.672835 4.350954 19 C 10.358913 8.947576 8.922166 8.919691 9.277957 20 C 7.392113 5.362227 5.284755 4.937131 5.489373 21 C 8.368793 6.395399 6.521789 6.142927 6.775341 22 C 9.241275 7.469256 7.585895 7.340146 7.892920 23 C 9.242798 7.657942 7.619938 7.538551 7.942936 24 C 8.368333 6.821665 6.596038 6.599901 6.886214 25 C 7.400630 5.630753 5.344973 5.240326 5.575340 26 C 3.313269 2.515617 1.525463 2.537334 2.997961 27 C 3.739380 3.584012 2.536381 3.621033 3.662622 28 C 4.396834 4.719115 3.806072 4.763637 4.651819 29 C 4.696350 5.076620 4.348426 5.118539 5.091744 30 C 4.358718 4.386320 3.844262 4.417078 4.634070 31 C 3.668601 3.103782 2.557277 3.122684 3.614830 32 H 3.131498 4.464129 5.221923 6.638111 7.639213 33 H 1.080373 2.860538 3.598412 4.874907 5.922680 34 H 4.402958 2.664279 1.930553 2.481554 3.076701 35 H 4.909633 2.738043 2.163825 1.091717 2.153292 36 H 8.162188 5.770368 5.884764 4.952556 5.661494 37 H 8.609181 6.547618 6.810468 6.305236 7.047581 38 H 10.073023 8.327174 8.544883 8.268947 8.869984 39 H 8.618460 7.278214 6.937999 7.076284 7.229306 40 H 6.860642 5.149818 4.633908 4.619330 4.804898 41 H 4.035635 3.830584 2.733478 3.865117 3.816587 42 H 5.526375 6.123577 5.431235 6.168404 6.054534 43 H 4.998985 5.062659 4.689748 5.088637 5.344821 44 H 2.720010 1.089653 2.184922 2.812924 4.225007 45 H 3.297556 1.089277 2.176729 2.737805 4.183526 46 H 6.080235 4.222730 2.784162 2.169376 1.091283 47 H 6.848253 4.710692 3.511988 2.171191 1.091842 48 H 5.884077 4.244453 2.834368 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161079 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761814 10.288139 6.767204 27 C 4.877259 7.243171 6.561538 10.529920 7.377567 28 C 6.126794 8.530546 7.910204 11.865515 8.754878 29 C 6.576017 8.989350 8.553840 12.909690 9.549056 30 C 5.870177 8.219176 7.962878 12.722584 9.092998 31 C 4.531500 6.861741 6.611895 11.479019 7.764492 32 H 6.786233 7.985490 7.083670 8.881500 7.164878 33 H 5.739795 7.647127 7.230568 11.274430 8.085680 34 H 2.440166 4.189443 3.174843 7.094361 3.780340 35 H 2.120360 4.267171 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820195 2.742027 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644114 2.672999 3.401445 39 H 6.184532 5.870665 4.631904 2.673274 3.401507 40 H 3.784652 4.022170 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290317 9.774560 6.920000 42 H 7.639166 10.054615 9.629360 13.927631 10.618845 43 H 6.510982 8.775596 8.659552 13.611223 9.864639 44 H 3.387407 5.160530 5.010293 9.858612 6.122781 45 H 2.569724 3.956279 3.547290 8.105675 4.479181 46 H 2.769321 4.791359 4.198127 8.597390 5.102144 47 H 2.685118 4.464723 4.392229 9.448126 5.588226 48 H 3.436938 5.698735 5.407186 10.257760 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070640 9.025601 7.925009 6.718407 27 C 8.702106 9.608976 9.365626 8.151585 7.069299 28 C 10.082207 10.990379 10.724512 9.489509 8.430290 29 C 10.838905 11.846030 11.706393 10.526763 9.387013 30 C 10.316526 11.422565 11.444984 10.360298 9.132854 31 C 8.963031 10.091853 10.173767 9.140349 7.882254 32 H 7.933134 8.371709 8.094787 7.336777 6.840993 33 H 9.088256 10.046482 10.107279 9.217221 8.168688 34 H 5.104761 5.995509 5.839047 4.726595 3.538846 35 H 6.797029 8.065430 8.393814 7.543033 6.170842 36 H 2.929253 4.246312 5.260325 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263450 9.056074 8.681116 7.414164 6.432777 42 H 11.915613 12.911996 12.743969 11.543907 10.425614 43 H 11.040874 12.198996 12.304979 11.266961 10.007026 44 H 7.076625 8.228827 8.539791 7.771865 6.543400 45 H 5.409864 6.502995 6.797840 6.086193 4.904934 46 H 6.455262 7.444994 7.325335 6.172323 4.940641 47 H 6.782673 7.941596 8.097407 7.135852 5.821769 48 H 7.837334 8.942426 8.944947 7.838032 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612863 6.429523 7.189285 7.200361 33 H 3.166055 3.689830 4.094492 4.083602 3.606114 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046320 4.094280 36 H 7.308994 8.318832 9.600984 10.029785 9.215796 37 H 8.331419 9.142335 10.508213 11.151001 10.504462 38 H 10.045920 10.630011 12.013167 12.838789 12.368839 39 H 8.148951 8.191563 9.476939 10.606756 10.581676 40 H 5.904850 6.139093 7.478017 8.484420 8.322701 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988213 4.920623 4.975769 4.040425 45 H 3.461014 4.488535 5.708028 6.129241 5.423523 46 H 3.319639 3.649047 4.727766 5.433471 5.217278 47 H 4.007835 4.724252 5.633808 5.956959 5.404925 48 H 2.671943 3.194763 3.927318 4.236441 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108868 4.161423 0.000000 34 H 4.434559 5.024654 4.982096 0.000000 35 H 2.827979 7.126649 4.779806 3.483582 0.000000 36 H 7.861026 8.796486 8.574218 5.230108 5.211527 37 H 9.129046 8.394230 9.261529 5.632528 6.806432 38 H 11.022696 9.124409 10.880912 7.017705 8.931499 39 H 9.437549 7.383284 9.494054 5.012708 8.081809 40 H 7.130681 6.480375 7.591284 2.756625 5.632992 41 H 3.363420 5.278908 4.253260 3.182829 4.521328 42 H 3.383811 7.967553 4.847947 6.933366 6.052486 43 H 2.132504 7.986104 4.103017 6.554082 4.562786 44 H 2.800206 5.158835 2.677559 3.644839 2.561073 45 H 4.099030 4.602619 3.783847 2.559405 3.028849 46 H 4.242167 7.415410 6.259525 2.653508 3.060121 47 H 4.428737 8.596350 6.840298 3.881576 2.514092 48 H 3.069376 7.887889 5.750522 3.754525 2.473941 36 37 38 39 40 36 H 0.000000 37 H 2.317034 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814951 10.099472 7.351517 5.456609 42 H 11.091051 12.233254 13.909946 11.582886 9.502760 43 H 9.723365 11.145002 13.113401 11.541164 9.239243 44 H 6.056186 7.087173 9.032628 8.286770 6.107824 45 H 4.864742 5.513108 7.318795 6.656067 4.598835 46 H 5.798903 6.885429 8.468951 6.399601 4.061895 47 H 5.351679 6.963055 8.869695 7.555549 5.164537 48 H 6.691896 8.110851 9.929636 8.105679 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974883 4.514108 0.000000 45 H 4.571365 7.187005 6.069618 1.770110 0.000000 46 H 3.490854 6.387170 6.050628 4.763286 4.411683 47 H 4.893542 6.870048 5.983100 4.908917 4.829181 48 H 3.557986 5.131486 4.544770 4.417729 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490782383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000012 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000010 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2789 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2601 479. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 2 cycles NFock= 2 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 -0.000000089 0.000000626 0.000000222 2 9 0.000000319 0.000001116 0.000000663 3 9 -0.000000391 0.000000419 -0.000000059 4 8 -0.000000154 -0.000000074 -0.000000092 5 7 0.000000431 -0.000000046 0.000000382 6 7 0.000000947 -0.000000669 0.000000331 7 7 0.000000907 -0.000000621 0.000000564 8 7 -0.000000267 -0.000000075 -0.000000183 9 7 -0.000000453 -0.000002106 -0.000001141 10 6 0.000000968 -0.000000685 0.000000164 11 6 0.000001207 -0.000000016 0.000000385 12 6 0.000000465 0.000000084 0.000000333 13 6 0.000000007 0.000000305 0.000000150 14 6 -0.000000170 0.000000625 0.000000105 15 6 -0.000000675 0.000000794 -0.000000067 16 6 -0.000000122 0.000000508 0.000000112 17 6 -0.000000026 0.000000408 0.000000133 18 6 -0.000000129 -0.000000078 -0.000000161 19 6 -0.000000429 -0.000001797 -0.000000970 20 6 -0.000000238 -0.000000502 -0.000000315 21 6 -0.000000160 -0.000000823 -0.000000384 22 6 -0.000000141 -0.000001065 -0.000000530 23 6 -0.000000344 -0.000001342 -0.000000752 24 6 -0.000000509 -0.000001197 -0.000000794 25 6 -0.000000394 -0.000000621 -0.000000541 26 6 0.000000065 0.000000592 0.000000265 27 6 -0.000000175 0.000000346 0.000000011 28 6 -0.000000189 0.000000562 0.000000089 29 6 -0.000000048 0.000000992 0.000000395 30 6 0.000000158 0.000001128 0.000000525 31 6 0.000000171 0.000000944 0.000000455 32 1 0.000000981 -0.000001169 0.000000177 33 1 0.000000907 0.000000191 0.000000706 34 1 -0.000000113 -0.000000123 -0.000000140 35 1 0.000000008 0.000001009 0.000000418 36 1 -0.000000028 0.000000281 0.000000102 37 1 0.000000069 -0.000000495 -0.000000156 38 1 -0.000000039 -0.000001234 -0.000000516 39 1 -0.000000648 -0.000001361 -0.000000946 40 1 -0.000000549 -0.000000631 -0.000000598 41 1 -0.000000291 0.000000074 -0.000000142 42 1 -0.000000055 0.000001115 0.000000405 43 1 0.000000279 0.000001443 0.000000749 44 1 0.000000645 0.000000466 0.000000619 45 1 0.000000553 0.000000038 0.000000367 46 1 -0.000000807 0.000000585 -0.000000299 47 1 -0.000000775 0.000001051 -0.000000045 48 1 -0.000000676 0.000001028 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000625 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 0.000000049 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= -8.19D-12 DEPred=-5.48D-11 R= 1.49D-01 Trust test= 1.49D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00287 0.00356 0.00486 0.00620 0.00798 Eigenvalues --- 0.00885 0.01053 0.01331 0.01615 0.01671 Eigenvalues --- 0.01854 0.01988 0.02125 0.02128 0.02158 Eigenvalues --- 0.02178 0.02191 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02248 0.02265 0.02279 0.02291 Eigenvalues --- 0.02300 0.02326 0.02355 0.02370 0.02481 Eigenvalues --- 0.02533 0.02980 0.03110 0.03443 0.04413 Eigenvalues --- 0.04908 0.05095 0.05267 0.05501 0.05562 Eigenvalues --- 0.05623 0.05984 0.06763 0.07236 0.07380 Eigenvalues --- 0.07614 0.08534 0.08633 0.09632 0.12862 Eigenvalues --- 0.15306 0.15775 0.15858 0.15973 0.15980 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16021 Eigenvalues --- 0.16040 0.16096 0.16311 0.17550 0.17850 Eigenvalues --- 0.19186 0.19736 0.21560 0.22022 0.22274 Eigenvalues --- 0.22907 0.23146 0.23483 0.23517 0.23723 Eigenvalues --- 0.24175 0.24618 0.24981 0.25007 0.25105 Eigenvalues --- 0.25400 0.25768 0.25938 0.26881 0.27956 Eigenvalues --- 0.28459 0.29574 0.29763 0.30641 0.31614 Eigenvalues --- 0.33206 0.33719 0.34477 0.34590 0.34714 Eigenvalues --- 0.34767 0.35062 0.35158 0.35355 0.35513 Eigenvalues --- 0.35544 0.35579 0.35608 0.35642 0.35734 Eigenvalues --- 0.35982 0.36055 0.36132 0.36646 0.37932 Eigenvalues --- 0.39930 0.40787 0.41351 0.42858 0.43018 Eigenvalues --- 0.43629 0.45537 0.46122 0.46310 0.47070 Eigenvalues --- 0.47253 0.47471 0.47709 0.48122 0.48369 Eigenvalues --- 0.48730 0.50176 0.51181 0.51537 0.52475 Eigenvalues --- 0.52892 0.53976 0.55886 0.56416 0.60275 Eigenvalues --- 0.66937 0.69277 1.30993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.61866643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87050826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 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0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01156 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000014 0.000004 NO Predicted change in Energy=-9.857463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926432 6.673794 2 9 0 -1.988852 10.819396 2.821669 3 9 0 2.368159 9.375490 -0.054384 4 8 0 1.084415 8.418266 4.470434 5 7 0 1.125780 11.197751 5.089107 6 7 0 2.143744 10.918681 5.934767 7 7 0 2.701432 12.623941 4.566413 8 7 0 -0.492438 7.381496 6.490005 9 7 0 3.769474 4.254678 11.989873 10 6 0 3.060363 11.797179 5.582695 11 6 0 1.479446 12.213716 4.284226 12 6 0 -0.101778 10.427958 5.116087 13 6 0 -0.055051 9.191341 4.179924 14 6 0 -1.351273 8.339409 4.374019 15 6 0 -1.369239 7.118136 3.444037 16 6 0 -1.478485 7.879637 5.803460 17 6 0 -2.193905 7.228569 8.034224 18 6 0 -0.874600 7.012626 7.765501 19 6 0 2.985458 4.722425 11.278442 20 6 0 0.120964 6.429658 8.682224 21 6 0 -0.114476 6.371222 10.060155 22 6 0 0.818239 5.809918 10.914099 23 6 0 2.013893 5.301715 10.397126 24 6 0 2.264375 5.361676 9.023628 25 6 0 1.322399 5.922157 8.177882 26 6 0 0.070072 9.649265 2.730205 27 6 0 1.179241 9.294623 1.966537 28 6 0 1.283838 9.733953 0.658684 29 6 0 0.321200 10.524511 0.058043 30 6 0 -0.790601 10.885545 0.808428 31 6 0 -0.892529 10.445719 2.114777 32 1 0 4.019157 11.848614 6.079455 33 1 0 0.823861 12.619183 3.527250 34 1 0 0.912122 7.972858 5.323126 35 1 0 -2.207684 8.975049 4.140852 36 1 0 -2.744174 7.002754 8.934830 37 1 0 -1.027550 6.781984 10.475303 38 1 0 0.628913 5.770732 11.980350 39 1 0 3.191607 4.967446 8.624414 40 1 0 1.511111 5.963259 7.112422 41 1 0 1.954123 8.677045 2.399302 42 1 0 0.441642 10.846944 -0.968919 43 1 0 -1.578953 11.502573 0.394470 44 1 0 -0.929814 11.080969 4.841724 45 1 0 -0.239753 10.104707 6.147104 46 1 0 -0.487258 6.499170 3.616924 47 1 0 -2.260352 6.514493 3.627474 48 1 0 -1.377486 7.428141 2.397803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918006 0.000000 3 F 8.714986 5.416649 0.000000 4 O 4.647685 4.234244 4.799819 0.000000 5 N 5.482231 3.871093 5.596395 2.847807 0.000000 6 N 5.977736 5.174900 6.188840 3.085211 1.352506 7 N 7.665840 5.319707 5.658204 4.506846 2.188586 8 N 2.551354 5.245484 7.415393 2.764059 4.375494 9 N 9.341984 12.661352 13.162467 9.004831 10.139820 10 C 7.255108 5.837285 6.174171 4.069220 2.084599 11 C 6.630297 4.014012 5.260121 3.820493 1.343540 12 C 4.117948 2.996436 5.825981 2.421318 1.449209 13 C 4.045217 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875235 2.438871 3.849320 15 C 3.697730 3.804023 5.594885 2.960446 5.057136 16 C 1.734535 4.218262 7.165792 2.938628 4.278127 17 C 1.718370 6.332995 9.531384 4.986317 5.953858 18 C 2.540022 6.338338 8.789153 4.083017 5.355359 19 C 8.187359 11.551356 12.266418 7.976351 9.148558 20 C 3.984786 7.620186 9.489791 4.756256 6.054325 21 C 4.699643 8.700300 10.839419 6.072290 7.038816 22 C 6.072252 9.922804 11.637146 6.956661 7.940645 23 C 6.758155 10.190894 11.222977 6.760362 7.982922 24 C 6.291547 9.291982 9.926317 5.609511 7.129980 25 C 4.977345 7.977239 8.988288 4.475753 6.116459 26 C 5.273670 2.369966 3.620786 2.360645 3.012764 27 C 6.427594 3.618425 2.346101 2.654523 3.657212 28 C 7.590327 4.070281 1.346371 4.037356 4.668655 29 C 7.836055 3.613990 2.350091 4.948531 5.139280 30 C 6.924172 2.343784 3.605895 4.797233 4.700447 31 C 5.610809 1.356928 4.059894 3.683476 3.672296 32 H 8.043557 6.911485 6.816607 4.792593 3.126666 33 H 6.810125 3.412980 5.072919 4.313373 2.133313 34 H 4.118317 4.772391 5.745001 0.977321 3.240424 35 H 2.847627 2.278102 6.220828 3.355078 4.117229 36 H 2.453610 7.246241 10.609986 6.049182 6.882160 37 H 4.423348 8.706487 11.363601 6.572386 7.290194 38 H 6.768852 10.780683 12.682826 7.975948 8.785706 39 H 7.115209 9.734183 9.768851 5.796893 7.455383 40 H 4.919324 7.364942 7.983793 3.631697 5.625138 41 H 6.569767 4.507230 2.584536 2.261183 3.778249 42 H 8.867655 4.502956 2.590950 5.991510 6.106618 43 H 7.360461 2.554612 4.506179 5.763676 5.426612 44 H 4.183681 2.295779 6.144685 3.359310 2.073718 45 H 3.538503 3.824741 6.766936 2.721897 2.044207 46 H 4.193564 4.642367 5.468558 2.623273 5.181300 47 H 3.433488 4.388078 6.569970 3.939848 5.961138 48 H 4.592870 3.471894 4.882136 3.367061 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433059 0.000000 9 N 9.149658 11.238018 7.628200 0.000000 10 C 1.317537 1.358380 5.739675 9.921900 0.000000 11 C 2.200613 1.319532 5.666052 11.312274 2.087780 12 C 2.439962 3.603120 3.364699 10.017231 3.477301 13 C 3.301193 4.419312 2.967039 9.999647 4.296972 14 C 4.615596 5.900733 2.476407 10.045314 5.734074 15 C 5.743598 6.938586 3.180575 10.374829 6.788864 16 C 4.730071 6.442857 1.300684 8.885557 5.999751 17 C 6.069583 8.068462 2.302822 7.749392 7.381702 18 C 5.264907 7.383023 1.381667 6.857042 6.568144 19 C 8.225383 10.371401 6.488108 1.157412 9.082912 20 C 5.638393 7.871967 2.467404 5.383559 6.859842 21 C 6.542000 8.786754 3.729542 4.825831 7.718048 22 C 7.256043 9.501075 4.874458 3.505118 8.324558 23 C 7.174943 9.385356 5.086529 2.591370 8.152600 24 C 6.358924 8.532190 4.254284 3.505622 7.340934 25 C 5.538178 7.736817 2.876149 4.827002 6.653675 26 C 4.022530 4.375433 4.426657 11.337046 4.657475 27 C 4.394847 4.490076 5.188095 11.514236 4.783096 28 C 5.475406 5.062801 6.534027 12.829524 5.626618 29 C 6.165462 5.513484 7.204906 13.912942 6.296386 30 C 5.906846 5.416527 6.681884 13.776335 6.201179 31 C 4.902547 4.865360 5.356506 12.553119 5.429388 32 H 2.098305 2.151006 6.362247 9.626175 1.081065 33 H 3.229542 2.145963 6.159864 12.257960 3.146822 34 H 3.250980 5.040518 1.919402 8.150757 4.394058 35 H 5.092226 6.131471 3.316625 10.936886 6.147817 36 H 6.944538 8.963004 3.345285 7.701482 8.241115 37 H 6.912729 9.107620 4.065509 5.629621 8.111770 38 H 8.083635 10.306710 5.830598 3.487353 9.119210 39 H 6.614334 8.679260 4.894438 3.488307 7.477602 40 H 5.132572 7.229364 2.532392 5.639946 6.226947 41 H 4.190514 4.564300 4.939429 10.715964 4.592712 42 H 7.110779 6.237329 8.277523 14.915185 7.119290 43 H 6.700321 6.081470 7.437697 14.683019 6.966184 44 H 3.266166 3.955061 4.073602 10.944296 4.121105 45 H 2.527587 4.182785 2.756322 9.188836 3.751504 46 H 5.641511 6.970086 3.005515 9.657319 6.672239 47 H 6.642028 7.926303 3.474377 10.554397 7.748527 48 H 6.090406 6.952466 4.187075 11.338866 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897954 3.918817 2.562576 1.535153 0.000000 16 C 5.462753 2.976868 2.526380 1.506942 2.481671 17 C 7.239316 4.809221 4.825225 3.916772 4.664985 18 C 6.686714 4.391029 4.274906 3.672836 4.350960 19 C 10.358889 8.947555 8.922156 8.919690 9.277969 20 C 7.392104 5.362215 5.284749 4.937131 5.489381 21 C 8.368793 6.395395 6.521788 6.142929 6.775347 22 C 9.241268 7.469247 7.585892 7.340147 7.892928 23 C 9.242778 7.657924 7.619929 7.538551 7.942947 24 C 8.368303 6.821639 6.596024 6.599899 6.886227 25 C 7.400604 5.630729 5.344960 5.240325 5.575353 26 C 3.313265 2.515617 1.525463 2.537335 2.997963 27 C 3.739373 3.584009 2.536381 3.621036 3.662629 28 C 4.396822 4.719112 3.806072 4.763641 4.651828 29 C 4.696335 5.076617 4.348426 5.118543 5.091751 30 C 4.358706 4.386319 3.844262 4.417081 4.634073 31 C 3.668594 3.103782 2.557277 3.122685 3.614830 32 H 3.131498 4.464129 5.221924 6.638114 7.639218 33 H 1.080373 2.860538 3.598413 4.874905 5.922679 34 H 4.402959 2.664277 1.930553 2.481557 3.076708 35 H 4.909628 2.738041 2.163825 1.091717 2.153292 36 H 8.162182 5.770362 5.884762 4.952557 5.661498 37 H 8.609192 6.547623 6.810473 6.305239 7.047585 38 H 10.073022 8.327170 8.544882 8.268948 8.869991 39 H 8.618420 7.278182 6.937980 7.076281 7.229321 40 H 6.860606 5.149786 4.633888 4.619327 4.804914 41 H 4.035629 3.830581 2.733478 3.865120 3.816596 42 H 5.526358 6.123573 5.431235 6.168408 6.054542 43 H 4.998973 5.062658 4.689748 5.088640 5.344822 44 H 2.720010 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737807 4.183529 46 H 6.080235 4.222731 2.784161 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244455 2.834372 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254437 5.761812 10.288128 6.767199 27 C 4.877260 7.243171 6.561536 10.529909 7.377562 28 C 6.126796 8.530547 7.910203 11.865504 8.754875 29 C 6.576019 8.989352 8.553840 12.909679 9.549052 30 C 5.870180 8.219177 7.962878 12.722573 9.092994 31 C 4.531501 6.861741 6.611893 11.479008 7.764488 32 H 6.786237 7.985492 7.083670 8.881473 7.164872 33 H 5.739793 7.647121 7.230562 11.274408 8.085669 34 H 2.440167 4.189442 3.174841 7.094351 3.780335 35 H 2.120359 4.267169 4.332009 9.797894 5.703129 36 H 3.489466 1.079296 2.205161 6.597053 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644115 2.673000 3.401445 39 H 6.184529 5.870668 4.631904 2.673274 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899689 7.145388 6.290315 9.774549 6.919995 42 H 7.639169 10.054618 9.629360 13.927619 10.618842 43 H 6.510985 8.775598 8.659551 13.611212 9.864636 44 H 3.387403 5.160521 5.010283 9.858589 6.122767 45 H 2.569724 3.956274 3.547281 8.105651 4.479167 46 H 2.769325 4.791368 4.198138 8.597409 5.102160 47 H 2.685116 4.464725 4.392233 9.448139 5.588234 48 H 3.436938 5.698738 5.407192 10.257774 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031674 9.070637 9.025592 7.924995 6.718395 27 C 8.702105 9.608972 9.365617 8.151571 7.069287 28 C 10.082207 10.990376 10.724503 9.489496 8.430279 29 C 10.838905 11.846027 11.706384 10.526751 9.387003 30 C 10.316527 11.422563 11.444976 10.360285 9.132844 31 C 8.963031 10.091850 10.173759 9.140336 7.882243 32 H 7.933140 8.371708 8.094767 7.336741 6.840964 33 H 9.088253 10.046475 10.107260 9.217193 8.168664 34 H 5.104761 5.995506 5.839039 4.726581 3.538832 35 H 6.797028 8.065429 8.393811 7.543028 6.170838 36 H 2.929249 4.246310 5.260327 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263450 9.056070 8.681107 7.414150 6.432765 42 H 11.915613 12.911993 12.743960 11.543895 10.425604 43 H 11.040875 12.198993 12.304971 11.266949 10.007016 44 H 7.076618 8.228816 8.539771 7.771839 6.543375 45 H 5.409859 6.502984 6.797819 6.086164 4.904906 46 H 6.455275 7.445009 7.325353 6.172343 4.940662 47 H 6.782676 7.941602 8.097418 7.135868 5.821785 48 H 7.837341 8.942435 8.944959 7.838046 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612851 6.429504 7.189265 7.200347 33 H 3.166053 3.689827 4.094484 4.083591 3.606103 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762728 4.037454 4.989204 5.046327 4.094285 36 H 7.308993 8.318832 9.600985 10.029787 9.215798 37 H 8.331423 9.142340 10.508218 11.151006 10.504467 38 H 10.045919 10.630010 12.013166 12.838788 12.368839 39 H 8.148933 8.191545 9.476921 10.606739 10.581659 40 H 5.904833 6.139076 7.478002 8.484407 8.322687 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988213 4.920623 4.975769 4.040426 45 H 3.461014 4.488532 5.708024 6.129238 5.423523 46 H 3.319636 3.649048 4.727767 5.433470 5.217274 47 H 4.007839 4.724261 5.633820 5.956970 5.404932 48 H 2.671949 3.194777 3.927334 4.236451 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434559 5.024658 4.982098 0.000000 35 H 2.827982 7.126648 4.779800 3.483583 0.000000 36 H 7.861025 8.796486 8.574210 5.230106 5.211525 37 H 9.129051 8.394252 9.261536 5.632534 6.806433 38 H 11.022695 9.124415 10.880909 7.017705 8.931498 39 H 9.437532 7.383233 9.494018 5.012689 8.081804 40 H 7.130665 6.480333 7.591251 2.756602 5.632987 41 H 3.363420 5.278896 4.253259 3.182828 4.521332 42 H 3.383811 7.967530 4.847933 6.933365 6.052494 43 H 2.132504 7.986090 4.103004 6.554082 4.562790 44 H 2.800209 5.158835 2.677559 3.644837 2.561069 45 H 4.099032 4.602619 3.783847 2.559402 3.028849 46 H 4.242162 7.415416 6.259523 2.653516 3.060121 47 H 4.428740 8.596354 6.840297 3.881580 2.514094 48 H 3.069376 7.887896 5.750522 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814955 10.099471 7.351497 5.456591 42 H 11.091053 12.233260 13.909944 11.582869 9.502747 43 H 9.723366 11.145008 13.113401 11.541148 9.239230 44 H 6.056175 7.087174 9.032620 8.286738 6.107793 45 H 4.864736 5.513113 7.318789 6.656031 4.598799 46 H 5.798913 6.885439 8.468964 6.399624 4.061919 47 H 5.351683 6.963053 8.869699 7.555569 5.164557 48 H 6.691899 8.110855 9.929644 8.105696 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974883 4.514110 0.000000 45 H 4.571360 7.187002 6.069619 1.770110 0.000000 46 H 3.490857 6.387171 6.050623 4.763284 4.411685 47 H 4.893551 6.870061 5.983107 4.908914 4.829182 48 H 3.558003 5.131497 4.544770 4.417727 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724520 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4498478913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000011 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1364 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3347 934. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 0.000000026 0.000000723 0.000000273 2 9 0.000000420 0.000001088 0.000000678 3 9 -0.000000367 0.000000359 -0.000000120 4 8 -0.000000135 -0.000000098 -0.000000080 5 7 0.000000998 -0.000000168 0.000000367 6 7 0.000000484 -0.000000470 0.000000103 7 7 0.000001229 -0.000000377 0.000000273 8 7 -0.000000155 0.000000126 -0.000000036 9 7 -0.000000524 -0.000002167 -0.000001158 10 6 0.000000892 -0.000000962 0.000000461 11 6 0.000000594 -0.000000297 0.000000711 12 6 0.000000535 0.000000224 0.000000368 13 6 0.000000071 0.000000349 0.000000136 14 6 -0.000000171 0.000000592 0.000000181 15 6 -0.000000632 0.000000938 -0.000000064 16 6 -0.000000176 0.000000548 0.000000110 17 6 -0.000000121 0.000000270 0.000000022 18 6 -0.000000222 -0.000000105 -0.000000138 19 6 -0.000000376 -0.000001743 -0.000000949 20 6 -0.000000188 -0.000000476 -0.000000340 21 6 -0.000000075 -0.000000644 -0.000000297 22 6 -0.000000110 -0.000001092 -0.000000539 23 6 -0.000000405 -0.000001359 -0.000000769 24 6 -0.000000500 -0.000001202 -0.000000761 25 6 -0.000000376 -0.000000793 -0.000000592 26 6 -0.000000036 0.000000566 0.000000203 27 6 -0.000000155 0.000000409 0.000000060 28 6 -0.000000211 0.000000602 0.000000169 29 6 -0.000000043 0.000000920 0.000000275 30 6 0.000000137 0.000001155 0.000000565 31 6 0.000000142 0.000000930 0.000000553 32 1 0.000001069 -0.000001119 0.000000178 33 1 0.000000975 0.000000224 0.000000632 34 1 -0.000000230 -0.000000104 -0.000000159 35 1 -0.000000013 0.000000981 0.000000332 36 1 -0.000000046 0.000000231 0.000000046 37 1 0.000000096 -0.000000484 -0.000000142 38 1 -0.000000034 -0.000001212 -0.000000516 39 1 -0.000000671 -0.000001419 -0.000000961 40 1 -0.000000555 -0.000000678 -0.000000572 41 1 -0.000000324 0.000000104 -0.000000181 42 1 -0.000000092 0.000001084 0.000000386 43 1 0.000000256 0.000001421 0.000000727 44 1 0.000000629 0.000000469 0.000000588 45 1 0.000000546 0.000000045 0.000000303 46 1 -0.000000743 0.000000530 -0.000000242 47 1 -0.000000771 0.000001057 -0.000000070 48 1 -0.000000640 0.000001026 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002167 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000071 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 102 198 DE= 4.00D-11 DEPred=-9.86D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00286 0.00347 0.00486 0.00621 0.00757 Eigenvalues --- 0.00890 0.01026 0.01331 0.01561 0.01668 Eigenvalues --- 0.01855 0.01989 0.02125 0.02131 0.02162 Eigenvalues --- 0.02178 0.02191 0.02220 0.02232 0.02238 Eigenvalues --- 0.02248 0.02250 0.02265 0.02278 0.02291 Eigenvalues --- 0.02299 0.02330 0.02349 0.02358 0.02480 Eigenvalues --- 0.02531 0.02964 0.03125 0.03447 0.04419 Eigenvalues --- 0.04903 0.05051 0.05262 0.05508 0.05562 Eigenvalues --- 0.05624 0.05974 0.06768 0.07204 0.07380 Eigenvalues --- 0.07660 0.08539 0.08662 0.09634 0.12873 Eigenvalues --- 0.15306 0.15765 0.15853 0.15974 0.15980 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16021 Eigenvalues --- 0.16039 0.16096 0.16306 0.17544 0.17864 Eigenvalues --- 0.19180 0.19714 0.21465 0.22024 0.22279 Eigenvalues --- 0.22871 0.23141 0.23503 0.23507 0.23727 Eigenvalues --- 0.24181 0.24612 0.24983 0.25006 0.25095 Eigenvalues --- 0.25399 0.25765 0.25916 0.26931 0.27971 Eigenvalues --- 0.28460 0.29570 0.29765 0.30639 0.31597 Eigenvalues --- 0.33206 0.33776 0.34477 0.34591 0.34714 Eigenvalues --- 0.34767 0.35069 0.35178 0.35378 0.35513 Eigenvalues --- 0.35545 0.35580 0.35609 0.35647 0.35735 Eigenvalues --- 0.35988 0.36068 0.36150 0.36650 0.37929 Eigenvalues --- 0.39976 0.40825 0.41347 0.42861 0.43005 Eigenvalues --- 0.43630 0.45539 0.46122 0.46324 0.47069 Eigenvalues --- 0.47207 0.47465 0.47695 0.48138 0.48374 Eigenvalues --- 0.48728 0.50197 0.51242 0.51489 0.52519 Eigenvalues --- 0.52884 0.53986 0.55882 0.56496 0.60275 Eigenvalues --- 0.67015 0.69224 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.09532817D-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= 2.85744399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 -0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10603 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 -0.00000 0.00000 -0.00000 -0.00000 -1.55881 D15 2.58204 -0.00000 0.00000 -0.00000 -0.00000 2.58203 D16 0.54245 -0.00000 0.00000 -0.00000 -0.00000 0.54244 D17 1.55322 -0.00000 0.00000 -0.00000 -0.00000 1.55322 D18 -0.58911 -0.00000 0.00000 -0.00000 -0.00000 -0.58912 D19 -2.62870 0.00000 0.00000 -0.00000 -0.00000 -2.62871 D20 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 -0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14054 -0.00000 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0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.212997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978120 7.926452 6.673800 2 9 0 -1.988855 10.819388 2.821661 3 9 0 2.368160 9.375482 -0.054386 4 8 0 1.084424 8.418286 4.470443 5 7 0 1.125767 11.197772 5.089106 6 7 0 2.143726 10.918715 5.934777 7 7 0 2.701414 12.623970 4.566416 8 7 0 -0.492430 7.381500 6.490007 9 7 0 3.769455 4.254620 11.989864 10 6 0 3.060342 11.797217 5.582707 11 6 0 1.479432 12.213736 4.284222 12 6 0 -0.101786 10.427972 5.116083 13 6 0 -0.055047 9.191351 4.179926 14 6 0 -1.351263 8.339411 4.374020 15 6 0 -1.369215 7.118134 3.444045 16 6 0 -1.478476 7.879646 5.803463 17 6 0 -2.193895 7.228587 8.034231 18 6 0 -0.874592 7.012635 7.765505 19 6 0 2.985445 4.722381 11.278434 20 6 0 0.120969 6.429657 8.682225 21 6 0 -0.114458 6.371246 10.060160 22 6 0 0.818252 5.809930 10.914101 23 6 0 2.013886 5.301688 10.397122 24 6 0 2.264355 5.361623 9.023620 25 6 0 1.322385 5.922118 8.177876 26 6 0 0.070076 9.649268 2.730205 27 6 0 1.179246 9.294626 1.966538 28 6 0 1.283839 9.733945 0.658681 29 6 0 0.321196 10.524493 0.058035 30 6 0 -0.790606 10.885528 0.808418 31 6 0 -0.892530 10.445712 2.114771 32 1 0 4.019132 11.848661 6.079474 33 1 0 0.823851 12.619193 3.527238 34 1 0 0.912129 7.972875 5.323134 35 1 0 -2.207678 8.975044 4.140847 36 1 0 -2.744164 7.002774 8.934837 37 1 0 -1.027516 6.782038 10.475312 38 1 0 0.628937 5.770764 11.980354 39 1 0 3.191571 4.967361 8.624401 40 1 0 1.511085 5.963200 7.112414 41 1 0 1.954132 8.677055 2.399306 42 1 0 0.441633 10.846917 -0.968931 43 1 0 -1.578963 11.502547 0.394456 44 1 0 -0.929825 11.080977 4.841713 45 1 0 -0.239764 10.104725 6.147100 46 1 0 -0.487232 6.499173 3.616940 47 1 0 -2.260326 6.514485 3.627479 48 1 0 -1.377458 7.428133 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647682 4.234243 4.799821 0.000000 5 N 5.482215 3.871092 5.596409 2.847806 0.000000 6 N 5.977717 5.174899 6.188862 3.085213 1.352506 7 N 7.665824 5.319709 5.658228 4.506845 2.188586 8 N 2.551354 5.245486 7.415391 2.764061 4.375503 9 N 9.341983 12.661368 13.162477 9.004842 10.139867 10 C 7.255090 5.837286 6.174199 4.069221 2.084599 11 C 6.630284 4.014014 5.260137 3.820491 1.343540 12 C 4.117934 2.996432 5.825986 2.421318 1.449209 13 C 4.045212 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875231 2.438870 3.849319 15 C 3.697739 3.804024 5.594874 2.960445 5.057135 16 C 1.734535 4.218259 7.165789 2.938627 4.278125 17 C 1.718370 6.332991 9.531381 4.986315 5.953852 18 C 2.540022 6.338339 8.789151 4.083017 5.355364 19 C 8.187359 11.551371 12.266426 7.976361 9.148600 20 C 3.984786 7.620191 9.489791 4.756259 6.054342 21 C 4.699645 8.700298 10.839413 6.072283 7.038813 22 C 6.072253 9.922807 11.637142 6.956658 7.940653 23 C 6.758154 10.190906 11.222982 6.760370 7.982957 24 C 6.291546 9.292001 9.926330 5.609531 7.130036 25 C 4.977343 7.977255 8.988299 4.475772 6.116510 26 C 5.273665 2.369966 3.620787 2.360646 3.012767 27 C 6.427590 3.618424 2.346101 2.654526 3.657220 28 C 7.590322 4.070281 1.346371 4.037358 4.668666 29 C 7.836048 3.613990 2.350091 4.948533 5.139292 30 C 6.924165 2.343784 3.605895 4.797234 4.700455 31 C 5.610802 1.356928 4.059894 3.683476 3.672300 32 H 8.043537 6.911487 6.816638 4.792595 3.126666 33 H 6.810115 3.412983 5.072927 4.313370 2.133313 34 H 4.118312 4.772390 5.745002 0.977321 3.240428 35 H 2.847627 2.278100 6.220822 3.355078 4.117229 36 H 2.453610 7.246237 10.609983 6.049179 6.882153 37 H 4.423351 8.706477 11.363587 6.572369 7.290168 38 H 6.768853 10.780682 12.682818 7.975939 8.785702 39 H 7.115206 9.734209 9.768873 5.796923 7.455460 40 H 4.919320 7.364964 7.983812 3.631734 5.625211 41 H 6.569765 4.507229 2.584536 2.261186 3.778257 42 H 8.867647 4.502956 2.590950 5.991512 6.106632 43 H 7.360452 2.554612 4.506179 5.763677 5.426619 44 H 4.183668 2.295774 6.144689 3.359310 2.073718 45 H 3.538486 3.824736 6.766941 2.721898 2.044206 46 H 4.193571 4.642369 5.468551 2.623273 5.181300 47 H 3.433504 4.388078 6.569956 3.939847 5.961138 48 H 4.592879 3.471897 4.882119 3.367057 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433066 0.000000 9 N 9.149712 11.238074 7.628201 0.000000 10 C 1.317537 1.358380 5.739681 9.921959 0.000000 11 C 2.200613 1.319532 5.666060 11.312322 2.087780 12 C 2.439961 3.603120 3.364708 10.017267 3.477301 13 C 3.301195 4.419312 2.967043 9.999662 4.296973 14 C 4.615595 5.900734 2.476406 10.045314 5.734074 15 C 5.743598 6.938586 3.180566 10.374809 6.788863 16 C 4.730066 6.442855 1.300684 8.885558 5.999747 17 C 6.069572 8.068454 2.302822 7.749390 7.381691 18 C 5.264909 7.383026 1.381667 6.857042 6.568146 19 C 8.225431 10.371450 6.488109 1.157412 9.082963 20 C 5.638410 7.871982 2.467404 5.383559 6.859856 21 C 6.541991 8.786747 3.729540 4.825831 7.718037 22 C 7.256048 9.501081 4.874456 3.505118 8.324562 23 C 7.174983 9.385395 5.086530 2.591370 8.152641 24 C 6.358992 8.532255 4.254287 3.505622 7.341005 25 C 5.538238 7.736872 2.876152 4.827002 6.653735 26 C 4.022537 4.375438 4.426658 11.337059 4.657482 27 C 4.394861 4.490088 5.188095 11.514248 4.783111 28 C 5.475424 5.062820 6.534026 12.829536 5.626640 29 C 6.165478 5.513505 7.204905 13.912955 6.296407 30 C 5.906857 5.416542 6.681884 13.776350 6.201194 31 C 4.902553 4.865368 5.356507 12.553134 5.429395 32 H 2.098305 2.151006 6.362253 9.626240 1.081066 33 H 3.229542 2.145963 6.159873 12.258005 3.146822 34 H 3.250986 5.040520 1.919402 8.150768 4.394063 35 H 5.092225 6.131473 3.316627 10.936891 6.147817 36 H 6.944525 8.962994 3.345285 7.701479 8.241101 37 H 6.912693 9.107587 4.065504 5.629622 8.111731 38 H 8.083625 10.306701 5.830596 3.487353 9.119198 39 H 6.614429 8.679352 4.894443 3.488307 7.477704 40 H 5.132659 7.229443 2.532398 5.639946 6.227034 41 H 4.190529 4.564310 4.939430 10.715975 4.592727 42 H 7.110798 6.237354 8.277521 14.915198 7.119315 43 H 6.700330 6.081485 7.437697 14.683034 6.966198 44 H 3.266165 3.955062 4.073612 10.944334 4.121105 45 H 2.527584 4.182785 2.756334 9.188876 3.751502 46 H 5.641511 6.970086 3.005502 9.657290 6.672239 47 H 6.642028 7.926302 3.474369 10.554370 7.748527 48 H 6.090405 6.952465 4.187067 11.338844 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897953 3.918815 2.562575 1.535152 0.000000 16 C 5.462751 2.976866 2.526380 1.506942 2.481671 17 C 7.239310 4.809218 4.825224 3.916771 4.664987 18 C 6.686719 4.391036 4.274908 3.672835 4.350954 19 C 10.358932 8.947588 8.922169 8.919690 9.277950 20 C 7.392119 5.362231 5.284755 4.937130 5.489370 21 C 8.368789 6.395395 6.521785 6.142926 6.775340 22 C 9.241276 7.469257 7.585893 7.340144 7.892917 23 C 9.242813 7.657952 7.619940 7.538550 7.942929 24 C 8.368360 6.821683 6.596045 6.599900 6.886205 25 C 7.400653 5.630769 5.344980 5.240326 5.575332 26 C 3.313269 2.515617 1.525463 2.537334 2.997961 27 C 3.739381 3.584013 2.536381 3.621034 3.662622 28 C 4.396836 4.719116 3.806072 4.763637 4.651819 29 C 4.696351 5.076621 4.348426 5.118538 5.091742 30 C 4.358718 4.386320 3.844262 4.417077 4.634067 31 C 3.668600 3.103782 2.557277 3.122683 3.614827 32 H 3.131498 4.464129 5.221926 6.638114 7.639218 33 H 1.080373 2.860539 3.598411 4.874905 5.922678 34 H 4.402962 2.664281 1.930553 2.481553 3.076701 35 H 4.909630 2.738041 2.163825 1.091717 2.153292 36 H 8.162176 5.770357 5.884760 4.952557 5.661500 37 H 8.609165 6.547606 6.810460 6.305234 7.047583 38 H 10.073018 8.327171 8.544878 8.268945 8.869983 39 H 8.618499 7.278239 6.938010 7.076284 7.229294 40 H 6.860676 5.149843 4.633920 4.619331 4.804886 41 H 4.035636 3.830585 2.733479 3.865118 3.816589 42 H 5.526376 6.123578 5.431235 6.168403 6.054532 43 H 4.998985 5.062660 4.689747 5.088636 5.344817 44 H 2.720012 1.089653 2.184922 2.812922 4.225004 45 H 3.297556 1.089277 2.176728 2.737805 4.183526 46 H 6.080235 4.222730 2.784162 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244453 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933603 3.763201 2.452099 2.418956 25 C 4.161079 3.753894 2.487164 3.717337 1.398343 26 C 3.869689 6.254435 5.761813 10.288140 6.767203 27 C 4.877259 7.243169 6.561536 10.529919 7.377565 28 C 6.126793 8.530544 7.910202 11.865513 8.754876 29 C 6.576015 8.989348 8.553838 12.909690 9.549054 30 C 5.870176 8.219173 7.962877 12.722585 9.092997 31 C 4.531498 6.861738 6.611893 11.479021 7.764492 32 H 6.786233 7.985479 7.083670 8.881530 7.164887 33 H 5.739793 7.647118 7.230568 11.274448 8.085685 34 H 2.440164 4.189439 3.174840 7.094361 3.780338 35 H 2.120360 4.267170 4.332010 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820195 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.672999 3.401445 39 H 6.184532 5.870664 4.631904 2.673274 3.401507 40 H 3.784653 4.022168 2.686875 4.590109 2.148096 41 H 4.899688 7.145387 6.290315 9.774557 6.919997 42 H 7.639165 10.054613 9.629358 13.927630 10.618843 43 H 6.510981 8.775593 8.659550 13.611225 9.864639 44 H 3.387403 5.160519 5.010291 9.858624 6.122784 45 H 2.569722 3.956269 3.547289 8.105688 4.479186 46 H 2.769323 4.791367 4.198128 8.597382 5.102142 47 H 2.685118 4.464729 4.392228 9.448114 5.588221 48 H 3.436938 5.698739 5.407186 10.257754 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031670 9.070636 9.025601 7.925013 6.718412 27 C 8.702100 9.608970 9.365625 8.151588 7.069302 28 C 10.082201 10.990373 10.724510 9.489511 8.430291 29 C 10.838900 11.846026 11.706392 10.526766 9.387016 30 C 10.316523 11.422563 11.444985 10.360302 9.132858 31 C 8.963028 10.091851 10.173769 9.140354 7.882259 32 H 7.933127 8.371710 8.094811 7.336819 6.841027 33 H 9.088253 10.046484 10.107293 9.217244 8.168708 34 H 5.104754 5.995503 5.839047 4.726600 3.538852 35 H 6.797029 8.065431 8.393815 7.543034 6.170843 36 H 2.929255 4.246313 5.260325 5.271292 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263443 9.056067 8.681113 7.414166 6.432780 42 H 11.915608 12.911991 12.743967 11.543909 10.425615 43 H 11.040872 12.198994 12.304981 11.266965 10.007030 44 H 7.076622 8.228828 8.539800 7.771881 6.543414 45 H 5.409861 6.502996 6.797852 6.086213 4.904953 46 H 6.455262 7.444991 7.325328 6.172312 4.940632 47 H 6.782673 7.941593 8.097396 7.135836 5.821755 48 H 7.837333 8.942423 8.944941 7.838024 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625831 5.612868 6.429529 7.189289 7.200363 33 H 3.166053 3.689829 4.094492 4.083602 3.606113 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037450 4.989198 5.046320 4.094279 36 H 7.308991 8.318830 9.600982 10.029783 9.215793 37 H 8.331411 9.142326 10.508204 11.150993 10.504456 38 H 10.045915 10.630003 12.013159 12.838783 12.368835 39 H 8.148960 8.191570 9.476944 10.606762 10.581684 40 H 5.904860 6.139101 7.478023 8.484426 8.322707 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488535 5.708028 6.129241 5.423524 46 H 3.319637 3.649046 4.727762 5.433466 5.217273 47 H 4.007835 4.724253 5.633808 5.956958 5.404924 48 H 2.671944 3.194766 3.927319 4.236439 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466185 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434558 5.024663 4.982099 0.000000 35 H 2.827978 7.126648 4.779802 3.483581 0.000000 36 H 7.861022 8.796471 8.574207 5.230103 5.211526 37 H 9.129040 8.394207 9.261515 5.632518 6.806431 38 H 11.022692 9.124399 10.880908 7.017698 8.931499 39 H 9.437558 7.383346 9.494088 5.012718 8.081811 40 H 7.130688 6.480426 7.591313 2.756641 5.632993 41 H 3.363420 5.278915 4.253260 3.182830 4.521329 42 H 3.383811 7.967559 4.847946 6.933366 6.052486 43 H 2.132504 7.986106 4.103016 6.554082 4.562784 44 H 2.800207 5.158834 2.677562 3.644840 2.561069 45 H 4.099031 4.602616 3.783848 2.559406 3.028848 46 H 4.242163 7.415417 6.259523 2.653508 3.060122 47 H 4.428736 8.596354 6.840297 3.881574 2.514093 48 H 3.069373 7.887896 5.750520 3.754527 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317039 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282693 4.951729 4.298252 0.000000 40 H 4.744375 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814941 10.099463 7.351523 5.456618 42 H 11.091048 12.233247 13.909939 11.582891 9.502765 43 H 9.723361 11.144997 13.113398 11.541172 9.239249 44 H 6.056173 7.087161 9.032625 8.286793 6.107845 45 H 4.864730 5.513095 7.318792 6.656094 4.598862 46 H 5.798912 6.885433 8.468950 6.399587 4.061881 47 H 5.351688 6.963061 8.869695 7.555528 5.164516 48 H 6.691901 8.110853 9.929635 8.105669 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514110 0.000000 45 H 4.571365 7.187005 6.069619 1.770110 0.000000 46 H 3.490854 6.387165 6.050622 4.763284 4.411683 47 H 4.893544 6.870047 5.983098 4.908914 4.829180 48 H 3.557991 5.131483 4.544764 4.417726 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4489003448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3275 3014. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2282 255. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000215 0.000000726 0.000000296 2 9 0.000000255 0.000001199 0.000000684 3 9 -0.000000438 0.000000434 -0.000000016 4 8 -0.000000106 0.000000071 -0.000000188 5 7 0.000000371 -0.000000297 0.000000515 6 7 0.000000952 -0.000000791 0.000000325 7 7 0.000000946 -0.000000758 0.000000764 8 7 -0.000000292 0.000000038 -0.000000079 9 7 -0.000000432 -0.000002086 -0.000001117 10 6 0.000000951 -0.000000433 -0.000000115 11 6 0.000001335 0.000000122 0.000000318 12 6 0.000000528 0.000000228 0.000000417 13 6 0.000000000 0.000000222 0.000000240 14 6 -0.000000195 0.000000808 0.000000059 15 6 -0.000000679 0.000000741 -0.000000061 16 6 0.000000109 0.000000292 0.000000207 17 6 -0.000000000 0.000000197 0.000000116 18 6 -0.000000089 0.000000020 -0.000000297 19 6 -0.000000465 -0.000001806 -0.000001009 20 6 -0.000000296 -0.000000545 -0.000000374 21 6 -0.000000095 -0.000000703 -0.000000343 22 6 -0.000000257 -0.000001135 -0.000000528 23 6 -0.000000252 -0.000001369 -0.000000737 24 6 -0.000000469 -0.000001110 -0.000000786 25 6 -0.000000524 -0.000000714 -0.000000569 26 6 0.000000085 0.000000552 0.000000252 27 6 -0.000000169 0.000000333 0.000000018 28 6 -0.000000191 0.000000577 -0.000000043 29 6 -0.000000033 0.000000960 0.000000469 30 6 0.000000148 0.000001118 0.000000522 31 6 0.000000189 0.000000981 0.000000304 32 1 0.000000935 -0.000001225 0.000000161 33 1 0.000000871 0.000000209 0.000000660 34 1 -0.000000166 -0.000000185 -0.000000102 35 1 -0.000000020 0.000000949 0.000000399 36 1 -0.000000058 0.000000273 0.000000094 37 1 0.000000042 -0.000000541 -0.000000160 38 1 -0.000000066 -0.000001275 -0.000000520 39 1 -0.000000612 -0.000001296 -0.000000943 40 1 -0.000000500 -0.000000556 -0.000000581 41 1 -0.000000281 0.000000054 -0.000000116 42 1 -0.000000046 0.000001117 0.000000414 43 1 0.000000293 0.000001452 0.000000763 44 1 0.000000659 0.000000476 0.000000594 45 1 0.000000496 0.000000003 0.000000389 46 1 -0.000000778 0.000000579 -0.000000255 47 1 -0.000000775 0.000001065 -0.000000050 48 1 -0.000000669 0.000001030 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000103 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= -1.46D-11 DEPred=-2.21D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00286 0.00347 0.00486 0.00621 0.00757 Eigenvalues --- 0.00890 0.01026 0.01331 0.01561 0.01668 Eigenvalues --- 0.01855 0.01989 0.02125 0.02131 0.02162 Eigenvalues --- 0.02178 0.02191 0.02220 0.02232 0.02238 Eigenvalues --- 0.02248 0.02250 0.02265 0.02278 0.02291 Eigenvalues --- 0.02299 0.02330 0.02349 0.02358 0.02480 Eigenvalues --- 0.02531 0.02964 0.03125 0.03447 0.04419 Eigenvalues --- 0.04903 0.05051 0.05262 0.05508 0.05562 Eigenvalues --- 0.05624 0.05974 0.06768 0.07204 0.07380 Eigenvalues --- 0.07660 0.08539 0.08662 0.09634 0.12873 Eigenvalues --- 0.15306 0.15765 0.15853 0.15974 0.15980 Eigenvalues --- 0.15999 0.16002 0.16003 0.16014 0.16021 Eigenvalues --- 0.16039 0.16096 0.16306 0.17544 0.17864 Eigenvalues --- 0.19180 0.19714 0.21465 0.22024 0.22279 Eigenvalues --- 0.22871 0.23141 0.23503 0.23507 0.23727 Eigenvalues --- 0.24181 0.24612 0.24983 0.25006 0.25095 Eigenvalues --- 0.25399 0.25765 0.25916 0.26931 0.27971 Eigenvalues --- 0.28460 0.29570 0.29765 0.30639 0.31597 Eigenvalues --- 0.33206 0.33776 0.34477 0.34591 0.34714 Eigenvalues --- 0.34767 0.35069 0.35178 0.35378 0.35513 Eigenvalues --- 0.35545 0.35580 0.35609 0.35647 0.35735 Eigenvalues --- 0.35988 0.36068 0.36150 0.36650 0.37929 Eigenvalues --- 0.39976 0.40825 0.41347 0.42861 0.43005 Eigenvalues --- 0.43630 0.45539 0.46122 0.46324 0.47069 Eigenvalues --- 0.47207 0.47465 0.47695 0.48138 0.48374 Eigenvalues --- 0.48728 0.50197 0.51242 0.51489 0.52519 Eigenvalues --- 0.52884 0.53986 0.55882 0.56496 0.60275 Eigenvalues --- 0.67015 0.69224 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.40403133D-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= 2.85744402D-03 Quartic linear search produced a step of -0.30356. Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55587 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 0.00000 -0.00000 0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -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 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.024849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978124 7.926442 6.673796 2 9 0 -1.988852 10.819399 2.821667 3 9 0 2.368150 9.375476 -0.054392 4 8 0 1.084423 8.418284 4.470440 5 7 0 1.125774 11.197767 5.089107 6 7 0 2.143734 10.918704 5.934774 7 7 0 2.701425 12.623959 4.566414 8 7 0 -0.492431 7.381502 6.490008 9 7 0 3.769458 4.254640 11.989871 10 6 0 3.060352 11.797203 5.582702 11 6 0 1.479440 12.213730 4.284223 12 6 0 -0.101782 10.427971 5.116084 13 6 0 -0.055048 9.191351 4.179925 14 6 0 -1.351264 8.339412 4.374020 15 6 0 -1.369217 7.118135 3.444045 16 6 0 -1.478477 7.879646 5.803463 17 6 0 -2.193900 7.228574 8.034226 18 6 0 -0.874594 7.012631 7.765503 19 6 0 2.985447 4.722396 11.278440 20 6 0 0.120967 6.429656 8.682225 21 6 0 -0.114467 6.371235 10.060158 22 6 0 0.818244 5.809922 10.914101 23 6 0 2.013887 5.301696 10.397125 24 6 0 2.264362 5.361643 9.023625 25 6 0 1.322391 5.922133 8.177880 26 6 0 0.070074 9.649270 2.730204 27 6 0 1.179240 9.294624 1.966535 28 6 0 1.283832 9.733944 0.658678 29 6 0 0.321191 10.524497 0.058035 30 6 0 -0.790607 10.885536 0.808421 31 6 0 -0.892530 10.445719 2.114774 32 1 0 4.019143 11.848643 6.079467 33 1 0 0.823859 12.619191 3.527241 34 1 0 0.912128 7.972872 5.323130 35 1 0 -2.207679 8.975045 4.140847 36 1 0 -2.744171 7.002756 8.934830 37 1 0 -1.027532 6.782014 10.475308 38 1 0 0.628923 5.770746 11.980353 39 1 0 3.191586 4.967396 8.624409 40 1 0 1.511098 5.963224 7.112418 41 1 0 1.954124 8.677049 2.399300 42 1 0 0.441628 10.846922 -0.968930 43 1 0 -1.578962 11.502559 0.394462 44 1 0 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6.332995 9.531381 4.986319 5.953860 18 C 2.540022 6.338341 8.789152 4.083020 5.355365 19 C 8.187359 11.551368 12.266430 7.976362 9.148588 20 C 3.984786 7.620191 9.489793 4.756261 6.054339 21 C 4.699644 8.700301 10.839418 6.072289 7.038818 22 C 6.072253 9.922808 11.637148 6.956663 7.940655 23 C 6.758154 10.190904 11.222985 6.760371 7.982948 24 C 6.291546 9.291997 9.926330 5.609528 7.130018 25 C 4.977344 7.977252 8.988298 4.475769 6.116493 26 C 5.273667 2.369966 3.620786 2.360646 3.012767 27 C 6.427590 3.618425 2.346101 2.654525 3.657222 28 C 7.590321 4.070281 1.346371 4.037358 4.668668 29 C 7.836049 3.613990 2.350091 4.948532 5.139292 30 C 6.924167 2.343784 3.605895 4.797234 4.700454 31 C 5.610805 1.356928 4.059894 3.683477 3.672299 32 H 8.043546 6.911484 6.816638 4.792589 3.126666 33 H 6.810123 3.412980 5.072930 4.313367 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240425 35 H 2.847628 2.278105 6.220819 3.355078 4.117232 36 H 2.453610 7.246242 10.609982 6.049183 6.882163 37 H 4.423349 8.706482 11.363594 6.572379 7.290182 38 H 6.768852 10.780685 12.682826 7.975947 8.785709 39 H 7.115207 9.734202 9.768870 5.796916 7.455432 40 H 4.919322 7.364959 7.983807 3.631724 5.625185 41 H 6.569764 4.507229 2.584536 2.261185 3.778259 42 H 8.867647 4.502956 2.590950 5.991512 6.106632 43 H 7.360455 2.554612 4.506179 5.763677 5.426618 44 H 4.183679 2.295773 6.144691 3.359310 2.073718 45 H 3.538495 3.824735 6.766943 2.721897 2.044207 46 H 4.193562 4.642379 5.468554 2.623273 5.181299 47 H 3.433497 4.388083 6.569949 3.939847 5.961137 48 H 4.592877 3.471908 4.882108 3.367050 5.264918 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446284 6.433062 0.000000 9 N 9.149696 11.238056 7.628201 0.000000 10 C 1.317537 1.358380 5.739676 9.921940 0.000000 11 C 2.200613 1.319532 5.666056 11.312308 2.087780 12 C 2.439962 3.603120 3.364706 10.017258 3.477301 13 C 3.301193 4.419311 2.967042 9.999660 4.296971 14 C 4.615594 5.900733 2.476407 10.045314 5.734072 15 C 5.743594 6.938583 3.180567 10.374811 6.788860 16 C 4.730066 6.442855 1.300684 8.885558 5.999746 17 C 6.069581 8.068463 2.302822 7.749390 7.381700 18 C 5.264910 7.383027 1.381667 6.857042 6.568147 19 C 8.225417 10.371435 6.488109 1.157412 9.082948 20 C 5.638406 7.871979 2.467404 5.383559 6.859853 21 C 6.541998 8.786753 3.729540 4.825831 7.718045 22 C 7.256051 9.501084 4.874457 3.505118 8.324566 23 C 7.174971 9.385384 5.086530 2.591370 8.152629 24 C 6.358968 8.532232 4.254286 3.505622 7.340979 25 C 5.538217 7.736853 2.876152 4.827002 6.653714 26 C 4.022535 4.375437 4.426659 11.337059 4.657480 27 C 4.394861 4.490088 5.188095 11.514249 4.783111 28 C 5.475425 5.062821 6.534027 12.829538 5.626640 29 C 6.165478 5.513505 7.204906 13.912956 6.296406 30 C 5.906856 5.416540 6.681885 13.776349 6.201192 31 C 4.902551 4.865365 5.356508 12.553133 5.429393 32 H 2.098305 2.151006 6.362248 9.626219 1.081065 33 H 3.229542 2.145963 6.159870 12.257992 3.146821 34 H 3.250982 5.040517 1.919403 8.150768 4.394059 35 H 5.092227 6.131475 3.316627 10.936890 6.147819 36 H 6.944536 8.963006 3.345285 7.701479 8.241114 37 H 6.912711 9.107604 4.065505 5.629621 8.111751 38 H 8.083634 10.306710 5.830596 3.487353 9.119208 39 H 6.614394 8.679317 4.894442 3.488307 7.477665 40 H 5.132627 7.229413 2.532397 5.639946 6.227000 41 H 4.190530 4.564312 4.939429 10.715978 4.592728 42 H 7.110798 6.237353 8.277522 14.915199 7.119314 43 H 6.700329 6.081483 7.437698 14.683033 6.966196 44 H 3.266166 3.955062 4.073611 10.944324 4.121105 45 H 2.527586 4.182786 2.756330 9.188865 3.751503 46 H 5.641507 6.970085 3.005499 9.657290 6.672236 47 H 6.642026 7.926300 3.474373 10.554379 7.748525 48 H 6.090399 6.952460 4.187066 11.338844 6.994743 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462751 2.976867 2.526380 1.506942 2.481671 17 C 7.239318 4.809225 4.825227 3.916771 4.664982 18 C 6.686720 4.391037 4.274909 3.672835 4.350952 19 C 10.358920 8.947580 8.922168 8.919690 9.277952 20 C 7.392117 5.362229 5.284756 4.937131 5.489369 21 C 8.368795 6.395399 6.521789 6.142927 6.775338 22 C 9.241278 7.469258 7.585896 7.340145 7.892916 23 C 9.242804 7.657946 7.619939 7.538551 7.942931 24 C 8.368341 6.821670 6.596040 6.599900 6.886208 25 C 7.400637 5.630758 5.344976 5.240326 5.575335 26 C 3.313267 2.515618 1.525463 2.537334 2.997962 27 C 3.739382 3.584014 2.536381 3.621032 3.662619 28 C 4.396837 4.719117 3.806072 4.763635 4.651817 29 C 4.696351 5.076621 4.348426 5.118538 5.091743 30 C 4.358717 4.386320 3.844262 4.417078 4.634071 31 C 3.668599 3.103781 2.557277 3.122685 3.614832 32 H 3.131498 4.464129 5.221924 6.638112 7.639213 33 H 1.080374 2.860539 3.598411 4.874906 5.922679 34 H 4.402959 2.664280 1.930553 2.481553 3.076698 35 H 4.909632 2.738044 2.163825 1.091717 2.153292 36 H 8.162186 5.770366 5.884764 4.952557 5.661494 37 H 8.609180 6.547617 6.810468 6.305236 7.047579 38 H 10.073025 8.327175 8.544883 8.268947 8.869981 39 H 8.618470 7.278221 6.938002 7.076283 7.229300 40 H 6.860650 5.149825 4.633911 4.619330 4.804892 41 H 4.035638 3.830587 2.733478 3.865114 3.816582 42 H 5.526376 6.123579 5.431235 6.168403 6.054533 43 H 4.998983 5.062659 4.689748 5.088638 5.344823 44 H 2.720011 1.089653 2.184922 2.812924 4.225007 45 H 3.297557 1.089277 2.176728 2.737805 4.183526 46 H 6.080236 4.222731 2.784164 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884075 4.244453 2.834366 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717550 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933603 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254437 5.761814 10.288140 6.767205 27 C 4.877258 7.243170 6.561537 10.529921 7.377566 28 C 6.126792 8.530545 7.910203 11.865515 8.754878 29 C 6.576016 8.989349 8.553839 12.909691 9.549055 30 C 5.870177 8.219176 7.962879 12.722585 9.092998 31 C 4.531500 6.861741 6.611895 11.479020 7.764493 32 H 6.786232 7.985488 7.083671 8.881511 7.164883 33 H 5.739793 7.647125 7.230569 11.274437 8.085682 34 H 2.440165 4.189442 3.174843 7.094362 3.780340 35 H 2.120360 4.267171 4.332011 9.797899 5.703132 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820195 2.742027 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644115 2.673000 3.401445 39 H 6.184532 5.870665 4.631904 2.673274 3.401507 40 H 3.784652 4.022169 2.686876 4.590108 2.148096 41 H 4.899686 7.145387 6.290315 9.774560 6.919999 42 H 7.639165 10.054614 9.629359 13.927631 10.618845 43 H 6.510982 8.775596 8.659552 13.611224 9.864640 44 H 3.387405 5.160526 5.010293 9.858616 6.122782 45 H 2.569722 3.956277 3.547290 8.105679 4.479183 46 H 2.769319 4.791356 4.198121 8.597381 5.102137 47 H 2.685119 4.464725 4.392229 9.448123 5.588226 48 H 3.436938 5.698736 5.407184 10.257753 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070640 9.025602 7.925010 6.718409 27 C 8.702105 9.608975 9.365627 8.151586 7.069300 28 C 10.082206 10.990378 10.724512 9.489510 8.430290 29 C 10.838904 11.846030 11.706393 10.526764 9.387014 30 C 10.316526 11.422566 11.444986 10.360299 9.132856 31 C 8.963032 10.091854 10.173769 9.140351 7.882256 32 H 7.933135 8.371714 8.094797 7.336790 6.841003 33 H 9.088257 10.046485 10.107285 9.217227 8.168694 34 H 5.104760 5.995508 5.839048 4.726597 3.538848 35 H 6.797030 8.065431 8.393815 7.543033 6.170843 36 H 2.929253 4.246312 5.260325 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263449 9.056073 8.681116 7.414164 6.432778 42 H 11.915612 12.911996 12.743969 11.543908 10.425614 43 H 11.040875 12.198996 12.304980 11.266963 10.007028 44 H 7.076625 8.228828 8.539794 7.771870 6.543404 45 H 5.409865 6.502996 6.797844 6.086198 4.904939 46 H 6.455255 7.444986 7.325326 6.172313 4.940633 47 H 6.782673 7.941595 8.097404 7.135848 5.821766 48 H 7.837331 8.942421 8.944941 7.838024 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612867 6.429528 7.189287 7.200361 33 H 3.166052 3.689830 4.094494 4.083602 3.606112 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762725 4.037448 4.989196 5.046319 4.094280 36 H 7.308993 8.318831 9.600983 10.029784 9.215796 37 H 8.331418 9.142334 10.508211 11.151000 10.504462 38 H 10.045920 10.630010 12.013166 12.838789 12.368840 39 H 8.148954 8.191565 9.476940 10.606758 10.581679 40 H 5.904853 6.139094 7.478018 8.484422 8.322703 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988216 4.920626 4.975772 4.040426 45 H 3.461014 4.488537 5.708029 6.129242 5.423524 46 H 3.319643 3.649049 4.727767 5.433474 5.217283 47 H 4.007834 4.724248 5.633803 5.956956 5.404924 48 H 2.671942 3.194756 3.927312 4.236438 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024658 4.982097 0.000000 35 H 2.827980 7.126649 4.779805 3.483581 0.000000 36 H 7.861025 8.796484 8.574216 5.230107 5.211527 37 H 9.129046 8.394228 9.261528 5.632527 6.806433 38 H 11.022696 9.124411 10.880914 7.017705 8.931500 39 H 9.437552 7.383302 9.494063 5.012710 8.081810 40 H 7.130683 6.480388 7.591290 2.756629 5.632992 41 H 3.363420 5.278914 4.253262 3.182829 4.521326 42 H 3.383811 7.967557 4.847947 6.933365 6.052485 43 H 2.132504 7.986103 4.103014 6.554082 4.562786 44 H 2.800207 5.158835 2.677561 3.644840 2.561074 45 H 4.099031 4.602618 3.783848 2.559406 3.028850 46 H 4.242172 7.415411 6.259526 2.653504 3.060122 47 H 4.428737 8.596351 6.840296 3.881574 2.514091 48 H 3.069379 7.887887 5.750519 3.754520 2.473942 36 37 38 39 40 36 H 0.000000 37 H 2.317035 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282695 4.951729 4.298252 0.000000 40 H 4.744377 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814949 10.099471 7.351518 5.456610 42 H 11.091049 12.233253 13.909945 11.582887 9.502761 43 H 9.723364 11.145002 13.113402 11.541167 9.239245 44 H 6.056182 7.087171 9.032629 8.286776 6.107829 45 H 4.864739 5.513106 7.318796 6.656073 4.598842 46 H 5.798900 6.885423 8.468943 6.399591 4.061885 47 H 5.351683 6.963057 8.869695 7.555544 5.164532 48 H 6.691897 8.110850 9.929633 8.105670 5.719897 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974886 4.514110 0.000000 45 H 4.571366 7.187006 6.069619 1.770110 0.000000 46 H 3.490853 6.387173 6.050633 4.763287 4.411681 47 H 4.893537 6.870044 5.983100 4.908916 4.829181 48 H 3.557977 5.131483 4.544773 4.417730 4.745067 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4489712556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2443 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3107 1486. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000649 0.000000227 2 9 0.000000352 0.000001107 0.000000636 3 9 -0.000000372 0.000000425 -0.000000077 4 8 -0.000000231 -0.000000135 -0.000000077 5 7 0.000000796 -0.000000020 0.000000454 6 7 0.000000609 -0.000000511 0.000000035 7 7 0.000001120 -0.000000345 0.000000354 8 7 -0.000000237 0.000000021 -0.000000255 9 7 -0.000000498 -0.000002138 -0.000001172 10 6 0.000000968 -0.000000980 0.000000493 11 6 0.000000722 -0.000000350 0.000000515 12 6 0.000000630 0.000000189 0.000000390 13 6 0.000000076 0.000000445 0.000000127 14 6 -0.000000178 0.000000654 0.000000144 15 6 -0.000000668 0.000000809 -0.000000032 16 6 -0.000000294 0.000000365 -0.000000034 17 6 -0.000000085 0.000000437 0.000000122 18 6 -0.000000189 -0.000000119 -0.000000052 19 6 -0.000000377 -0.000001780 -0.000000925 20 6 -0.000000222 -0.000000517 -0.000000286 21 6 -0.000000127 -0.000000755 -0.000000341 22 6 -0.000000100 -0.000001058 -0.000000543 23 6 -0.000000396 -0.000001333 -0.000000773 24 6 -0.000000531 -0.000001242 -0.000000783 25 6 -0.000000360 -0.000000690 -0.000000551 26 6 0.000000025 0.000000462 0.000000212 27 6 -0.000000217 0.000000429 0.000000084 28 6 -0.000000151 0.000000531 0.000000158 29 6 -0.000000061 0.000000991 0.000000332 30 6 0.000000115 0.000001129 0.000000527 31 6 0.000000194 0.000000871 0.000000571 32 1 0.000001051 -0.000001112 0.000000188 33 1 0.000000960 0.000000215 0.000000686 34 1 -0.000000063 -0.000000065 -0.000000174 35 1 0.000000030 0.000001019 0.000000407 36 1 -0.000000004 0.000000294 0.000000105 37 1 0.000000084 -0.000000447 -0.000000156 38 1 -0.000000026 -0.000001204 -0.000000518 39 1 -0.000000672 -0.000001405 -0.000000954 40 1 -0.000000562 -0.000000650 -0.000000615 41 1 -0.000000288 0.000000110 -0.000000154 42 1 -0.000000062 0.000001113 0.000000389 43 1 0.000000262 0.000001437 0.000000732 44 1 0.000000668 0.000000435 0.000000604 45 1 0.000000544 0.000000076 0.000000322 46 1 -0.000000804 0.000000584 -0.000000316 47 1 -0.000000772 0.000001040 -0.000000037 48 1 -0.000000684 0.000001021 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002138 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000081 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 102 200 DE= -5.23D-11 DEPred=-2.02D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.21115653D-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= 2.87415802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.770924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.926465 6.673805 2 9 0 -1.988859 10.819380 2.821656 3 9 0 2.368172 9.375495 -0.054377 4 8 0 1.084423 8.418286 4.470445 5 7 0 1.125762 11.197772 5.089107 6 7 0 2.143720 10.918716 5.934779 7 7 0 2.701408 12.623970 4.566416 8 7 0 -0.492433 7.381493 6.490005 9 7 0 3.769456 4.254615 11.989857 10 6 0 3.060335 11.797219 5.582709 11 6 0 1.479427 12.213734 4.284221 12 6 0 -0.101790 10.427970 5.116083 13 6 0 -0.055049 9.191349 4.179926 14 6 0 -1.351264 8.339406 4.374019 15 6 0 -1.369213 7.118128 3.444045 16 6 0 -1.478478 7.879643 5.803462 17 6 0 -2.193892 7.228600 8.034236 18 6 0 -0.874592 7.012637 7.765505 19 6 0 2.985446 4.722377 11.278429 20 6 0 0.120969 6.429657 8.682225 21 6 0 -0.114452 6.371257 10.060161 22 6 0 0.818259 5.809939 10.914100 23 6 0 2.013886 5.301684 10.397118 24 6 0 2.264348 5.361609 9.023614 25 6 0 1.322379 5.922106 8.177873 26 6 0 0.070076 9.649267 2.730205 27 6 0 1.179250 9.294631 1.966542 28 6 0 1.283846 9.733953 0.658686 29 6 0 0.321202 10.524497 0.058038 30 6 0 -0.790604 10.885526 0.808417 31 6 0 -0.892531 10.445708 2.114770 32 1 0 4.019125 11.848665 6.079477 33 1 0 0.823847 12.619190 3.527235 34 1 0 0.912128 7.972872 5.323133 35 1 0 -2.207680 8.975037 4.140843 36 1 0 -2.744159 7.002797 8.934846 37 1 0 -1.027504 6.782059 10.475315 38 1 0 0.628949 5.770781 11.980355 39 1 0 3.191560 4.967339 8.624394 40 1 0 1.511074 5.963181 7.112408 41 1 0 1.954137 8.677063 2.399312 42 1 0 0.441642 10.846924 -0.968927 43 1 0 -1.578962 11.502543 0.394454 44 1 0 -0.929831 11.080973 4.841712 45 1 0 -0.239768 10.104723 6.147100 46 1 0 -0.487229 6.499169 3.616942 47 1 0 -2.260323 6.514479 3.627479 48 1 0 -1.377454 7.428126 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917991 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647679 4.234243 4.799820 0.000000 5 N 5.482203 3.871095 5.596401 2.847805 0.000000 6 N 5.977704 5.174902 6.188853 3.085213 1.352506 7 N 7.665811 5.319712 5.658212 4.506842 2.188586 8 N 2.551354 5.245487 7.415392 2.764061 4.375506 9 N 9.341983 12.661368 13.162469 9.004839 10.139867 10 C 7.255077 5.837289 6.174186 4.069219 2.084599 11 C 6.630271 4.014017 5.260123 3.820489 1.343540 12 C 4.117922 2.996435 5.825982 2.421318 1.449209 13 C 4.045207 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994432 5.875234 2.438871 3.849320 15 C 3.697747 3.804023 5.594883 2.960445 5.057136 16 C 1.734535 4.218258 7.165792 2.938627 4.278124 17 C 1.718370 6.332986 9.531382 4.986312 5.953840 18 C 2.540022 6.338337 8.789151 4.083015 5.355360 19 C 8.187359 11.551371 12.266419 7.976358 9.148600 20 C 3.984786 7.620190 9.489789 4.756257 6.054339 21 C 4.699645 8.700296 10.839407 6.072278 7.038804 22 C 6.072254 9.922805 11.637135 6.956653 7.940646 23 C 6.758154 10.190905 11.222977 6.760367 7.982957 24 C 6.291545 9.292003 9.926328 5.609532 7.130044 25 C 4.977343 7.977257 8.988299 4.475775 6.116517 26 C 5.273662 2.369966 3.620786 2.360646 3.012766 27 C 6.427590 3.618425 2.346101 2.654525 3.657215 28 C 7.590323 4.070281 1.346371 4.037357 4.668660 29 C 7.836048 3.613990 2.350091 4.948532 5.139287 30 C 6.924163 2.343784 3.605895 4.797233 4.700453 31 C 5.610799 1.356928 4.059894 3.683476 3.672300 32 H 8.043524 6.911490 6.816625 4.792594 3.126666 33 H 6.810103 3.412986 5.072912 4.313367 2.133313 34 H 4.118310 4.772391 5.745000 0.977321 3.240431 35 H 2.847626 2.278099 6.220825 3.355078 4.117231 36 H 2.453611 7.246231 10.609984 6.049176 6.882137 37 H 4.423351 8.706472 11.363580 6.572362 7.290152 38 H 6.768854 10.780679 12.682809 7.975932 8.785691 39 H 7.115206 9.734212 9.768873 5.796927 7.455473 40 H 4.919319 7.364968 7.983816 3.631741 5.625225 41 H 6.569766 4.507229 2.584536 2.261185 3.778250 42 H 8.867648 4.502956 2.590950 5.991512 6.106626 43 H 7.360450 2.554612 4.506179 5.763676 5.426618 44 H 4.183655 2.295778 6.144686 3.359310 2.073718 45 H 3.538472 3.824739 6.766938 2.721897 2.044206 46 H 4.193580 4.642369 5.468560 2.623274 5.181301 47 H 3.433517 4.388076 6.569966 3.939848 5.961138 48 H 4.592887 3.471896 4.882129 3.367057 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446293 6.433069 0.000000 9 N 9.149713 11.238074 7.628201 0.000000 10 C 1.317537 1.358380 5.739684 9.921959 0.000000 11 C 2.200613 1.319532 5.666063 11.312323 2.087780 12 C 2.439961 3.603120 3.364711 10.017267 3.477301 13 C 3.301195 4.419311 2.967043 9.999661 4.296972 14 C 4.615596 5.900734 2.476405 10.045312 5.734074 15 C 5.743598 6.938585 3.180562 10.374803 6.788863 16 C 4.730066 6.442854 1.300684 8.885557 5.999746 17 C 6.069559 8.068442 2.302822 7.749391 7.381678 18 C 5.264904 7.383021 1.381667 6.857042 6.568141 19 C 8.225432 10.371450 6.488109 1.157412 9.082964 20 C 5.638407 7.871979 2.467404 5.383559 6.859854 21 C 6.541980 8.786735 3.729539 4.825831 7.718025 22 C 7.256039 9.501072 4.874456 3.505118 8.324552 23 C 7.174983 9.385395 5.086529 2.591370 8.152641 24 C 6.359001 8.532263 4.254286 3.505622 7.341015 25 C 5.538247 7.736880 2.876152 4.827001 6.653745 26 C 4.022536 4.375436 4.426659 11.337056 4.657481 27 C 4.394856 4.490079 5.188095 11.514242 4.783105 28 C 5.475418 5.062809 6.534027 12.829530 5.626631 29 C 6.165474 5.513497 7.204906 13.912951 6.296401 30 C 5.906855 5.416539 6.681885 13.776347 6.201191 31 C 4.902553 4.865367 5.356508 12.553132 5.429395 32 H 2.098306 2.151006 6.362256 9.626241 1.081066 33 H 3.229542 2.145963 6.159875 12.258005 3.146822 34 H 3.250989 5.040522 1.919403 8.150765 4.394065 35 H 5.092227 6.131474 3.316627 10.936890 6.147818 36 H 6.944507 8.962977 3.345285 7.701479 8.241083 37 H 6.912674 9.107568 4.065504 5.629622 8.111711 38 H 8.083611 10.306686 5.830595 3.487353 9.119182 39 H 6.614446 8.679368 4.894442 3.488307 7.477722 40 H 5.132678 7.229459 2.532397 5.639946 6.227053 41 H 4.190522 4.564299 4.939430 10.715968 4.592718 42 H 7.110793 6.237343 8.277521 14.915192 7.119307 43 H 6.700329 6.081483 7.437697 14.683032 6.966197 44 H 3.266165 3.955063 4.073615 10.944334 4.121105 45 H 2.527584 4.182785 2.756338 9.188877 3.751502 46 H 5.641512 6.970085 3.005497 9.657282 6.672239 47 H 6.642028 7.926302 3.474364 10.554364 7.748527 48 H 6.090405 6.952465 4.187063 11.338838 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544394 1.563219 0.000000 15 C 5.897953 3.918816 2.562576 1.535152 0.000000 16 C 5.462750 2.976865 2.526379 1.506942 2.481671 17 C 7.239299 4.809207 4.825219 3.916772 4.664992 18 C 6.686715 4.391032 4.274905 3.672834 4.350954 19 C 10.358932 8.947588 8.922168 8.919688 9.277945 20 C 7.392117 5.362229 5.284754 4.937130 5.489368 21 C 8.368780 6.395388 6.521780 6.142925 6.775340 22 C 9.241268 7.469251 7.585889 7.340143 7.892916 23 C 9.242813 7.657952 7.619939 7.538549 7.942925 24 C 8.368367 6.821688 6.596047 6.599899 6.886198 25 C 7.400660 5.630775 5.344982 5.240325 5.575326 26 C 3.313266 2.515617 1.525462 2.537335 2.997963 27 C 3.739373 3.584010 2.536381 3.621036 3.662628 28 C 4.396825 4.719113 3.806072 4.763639 4.651826 29 C 4.696342 5.076619 4.348426 5.118540 5.091748 30 C 4.358714 4.386320 3.844262 4.417078 4.634070 31 C 3.668599 3.103782 2.557277 3.122683 3.614829 32 H 3.131499 4.464129 5.221926 6.638114 7.639219 33 H 1.080374 2.860539 3.598410 4.874905 5.922677 34 H 4.402963 2.664283 1.930554 2.481553 3.076698 35 H 4.909631 2.738042 2.163825 1.091717 2.153292 36 H 8.162160 5.770344 5.884755 4.952557 5.661508 37 H 8.609149 6.547593 6.810453 6.305233 7.047585 38 H 10.073006 8.327162 8.544872 8.268944 8.869982 39 H 8.618512 7.278248 6.938013 7.076283 7.229285 40 H 6.860690 5.149853 4.633926 4.619329 4.804877 41 H 4.035626 3.830582 2.733478 3.865120 3.816595 42 H 5.526366 6.123576 5.431235 6.168405 6.054538 43 H 4.998982 5.062660 4.689747 5.088636 5.344820 44 H 2.720013 1.089653 2.184922 2.812923 4.225005 45 H 3.297557 1.089277 2.176728 2.737806 4.183527 46 H 6.080234 4.222731 2.784163 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027125 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933603 3.763200 2.452099 2.418956 25 C 4.161078 3.753894 2.487164 3.717337 1.398343 26 C 3.869689 6.254432 5.761811 10.288138 6.767202 27 C 4.877260 7.243168 6.561535 10.529915 7.377563 28 C 6.126795 8.530544 7.910201 11.865508 8.754874 29 C 6.576017 8.989347 8.553837 12.909686 9.549053 30 C 5.870177 8.219171 7.962876 12.722583 9.092996 31 C 4.531498 6.861735 6.611892 11.479020 7.764491 32 H 6.786232 7.985465 7.083665 8.881530 7.164884 33 H 5.739791 7.647108 7.230564 11.274448 8.085683 34 H 2.440164 4.189437 3.174839 7.094359 3.780336 35 H 2.120360 4.267169 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820195 2.742030 2.723897 4.581599 2.158321 38 H 6.858758 5.066116 4.644115 2.673000 3.401445 39 H 6.184531 5.870664 4.631903 2.673274 3.401507 40 H 3.784652 4.022167 2.686875 4.590109 2.148096 41 H 4.899690 7.145387 6.290314 9.774552 6.919995 42 H 7.639166 10.054613 9.629358 13.927625 10.618842 43 H 6.510981 8.775591 8.659549 13.611223 9.864638 44 H 3.387402 5.160507 5.010287 9.858624 6.122782 45 H 2.569721 3.956256 3.547285 8.105689 4.479185 46 H 2.769323 4.791373 4.198128 8.597375 5.102139 47 H 2.685119 4.464739 4.392229 9.448109 5.588220 48 H 3.436938 5.698744 5.407186 10.257748 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031666 9.070632 9.025599 7.925014 6.718413 27 C 8.702094 9.608964 9.365621 8.151587 7.069302 28 C 10.082196 10.990367 10.724506 9.489510 8.430292 29 C 10.838896 11.846021 11.706389 10.526766 9.387016 30 C 10.316519 11.422559 11.444983 10.360302 9.132859 31 C 8.963024 10.091847 10.173768 9.140355 7.882260 32 H 7.933114 8.371699 8.094811 7.336830 6.841038 33 H 9.088244 10.046477 10.107293 9.217250 8.168714 34 H 5.104750 5.995499 5.839045 4.726601 3.538854 35 H 6.797028 8.065430 8.393814 7.543033 6.170843 36 H 2.929255 4.246314 5.260325 5.271292 4.275234 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263437 9.056060 8.681109 7.414165 6.432780 42 H 11.915603 12.911986 12.743964 11.543908 10.425616 43 H 11.040869 12.198991 12.304979 11.266966 10.007031 44 H 7.076615 8.228823 8.539800 7.771886 6.543418 45 H 5.409853 6.502990 6.797852 6.086219 4.904959 46 H 6.455261 7.444988 7.325322 6.172303 4.940624 47 H 6.782675 7.941593 8.097392 7.135828 5.821747 48 H 7.837332 8.942421 8.944936 7.838017 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612861 6.429520 7.189283 7.200361 33 H 3.166049 3.689819 4.094480 4.083592 3.606108 34 H 3.200410 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037452 4.989200 5.046322 4.094281 36 H 7.308987 8.318828 9.600982 10.029782 9.215791 37 H 8.331404 9.142319 10.508197 11.150987 10.504450 38 H 10.045908 10.629996 12.013151 12.838776 12.368830 39 H 8.148962 8.191571 9.476945 10.606763 10.581685 40 H 5.904864 6.139105 7.478027 8.484430 8.322711 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988213 4.920623 4.975770 4.040427 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319640 3.649052 4.727770 5.433472 5.217277 47 H 4.007837 4.724259 5.633815 5.956964 5.404927 48 H 2.671946 3.194772 3.927327 4.236446 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466186 0.000000 33 H 3.108864 4.161424 0.000000 34 H 4.434558 5.024665 4.982099 0.000000 35 H 2.827979 7.126649 4.779803 3.483582 0.000000 36 H 7.861018 8.796452 8.574193 5.230100 5.211526 37 H 9.129034 8.394185 9.261501 5.632512 6.806430 38 H 11.022687 9.124381 10.880897 7.017692 8.931499 39 H 9.437560 7.383367 9.494099 5.012720 8.081811 40 H 7.130692 6.480447 7.591324 2.756647 5.632993 41 H 3.363420 5.278906 4.253249 3.182828 4.521332 42 H 3.383811 7.967550 4.847935 6.933365 6.052489 43 H 2.132504 7.986104 4.103012 6.554082 4.562785 44 H 2.800209 5.158834 2.677563 3.644842 2.561071 45 H 4.099032 4.602616 3.783849 2.559409 3.028850 46 H 4.242165 7.415417 6.259522 2.653504 3.060122 47 H 4.428737 8.596354 6.840296 3.881571 2.514093 48 H 3.069375 7.887896 5.750519 3.754524 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317040 0.000000 38 H 4.708593 2.455946 0.000000 39 H 6.282693 4.951729 4.298252 0.000000 40 H 4.744374 4.292328 4.950966 2.470189 0.000000 41 H 8.221335 8.814933 10.099454 7.351524 5.456623 42 H 11.091048 12.233241 13.909932 11.582891 9.502769 43 H 9.723358 11.144992 13.113393 11.541174 9.239252 44 H 6.056158 7.087149 9.032617 8.286801 6.107854 45 H 4.864714 5.513081 7.318783 6.656103 4.598873 46 H 5.798920 6.885434 8.468948 6.399576 4.061869 47 H 5.351701 6.963067 8.869697 7.555517 5.164504 48 H 6.691908 8.110855 9.929634 8.105660 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490861 6.387172 6.050625 4.763285 4.411684 47 H 4.893551 6.870054 5.983101 4.908915 4.829181 48 H 3.557997 5.131491 4.544768 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493238566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000007 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3163 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3135 1508. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000221 0.000000709 0.000000271 2 9 0.000000331 0.000001158 0.000000688 3 9 -0.000000424 0.000000382 -0.000000062 4 8 -0.000000136 -0.000000001 -0.000000222 5 7 0.000000565 -0.000000360 0.000000470 6 7 0.000000887 -0.000000754 0.000000380 7 7 0.000001025 -0.000000741 0.000000592 8 7 -0.000000279 0.000000076 0.000000015 9 7 -0.000000439 -0.000002128 -0.000001096 10 6 0.000000874 -0.000000483 -0.000000019 11 6 0.000001129 0.000000176 0.000000440 12 6 0.000000475 0.000000242 0.000000368 13 6 -0.000000014 0.000000076 0.000000243 14 6 -0.000000112 0.000000759 0.000000057 15 6 -0.000000685 0.000000817 -0.000000108 16 6 0.000000185 0.000000485 0.000000287 17 6 0.000000026 0.000000151 0.000000090 18 6 -0.000000073 0.000000002 -0.000000258 19 6 -0.000000473 -0.000001756 -0.000001036 20 6 -0.000000275 -0.000000508 -0.000000429 21 6 -0.000000080 -0.000000719 -0.000000349 22 6 -0.000000263 -0.000001109 -0.000000529 23 6 -0.000000255 -0.000001391 -0.000000752 24 6 -0.000000478 -0.000001108 -0.000000789 25 6 -0.000000523 -0.000000687 -0.000000540 26 6 0.000000110 0.000000580 0.000000215 27 6 -0.000000167 0.000000341 0.000000043 28 6 -0.000000228 0.000000616 0.000000005 29 6 0.000000012 0.000000931 0.000000403 30 6 0.000000133 0.000001152 0.000000539 31 6 0.000000126 0.000001008 0.000000381 32 1 0.000000950 -0.000001221 0.000000161 33 1 0.000000918 0.000000204 0.000000667 34 1 -0.000000248 -0.000000139 -0.000000065 35 1 0.000000011 0.000000980 0.000000372 36 1 -0.000000099 0.000000225 0.000000075 37 1 0.000000050 -0.000000551 -0.000000144 38 1 -0.000000067 -0.000001275 -0.000000520 39 1 -0.000000623 -0.000001316 -0.000000946 40 1 -0.000000501 -0.000000599 -0.000000564 41 1 -0.000000324 0.000000055 -0.000000147 42 1 -0.000000066 0.000001095 0.000000397 43 1 0.000000278 0.000001447 0.000000749 44 1 0.000000633 0.000000486 0.000000587 45 1 0.000000511 0.000000016 0.000000374 46 1 -0.000000750 0.000000577 -0.000000233 47 1 -0.000000762 0.000001075 -0.000000054 48 1 -0.000000661 0.000001027 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002128 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000100 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= 6.23D-11 DEPred=-1.77D-11 R=-3.52D+00 Trust test=-3.52D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.29126563D-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= 2.87415803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 0.00000 0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27171 0.00000 0.00000 -0.00001 -0.00001 1.27169 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 0.00000 0.00000 -0.00001 -0.00001 -2.93454 D8 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 0.00000 0.00000 0.00000 0.00000 0.03449 D14 -1.55881 0.00000 0.00000 0.00000 0.00000 -1.55881 D15 2.58203 0.00000 0.00000 0.00001 0.00001 2.58204 D16 0.54244 0.00000 0.00000 0.00000 0.00000 0.54245 D17 1.55322 0.00000 0.00000 0.00000 0.00000 1.55322 D18 -0.58912 0.00000 0.00000 0.00000 0.00000 -0.58911 D19 -2.62871 -0.00000 0.00000 0.00000 0.00000 -2.62870 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01304 0.00000 0.00000 0.00000 0.00000 0.01304 D29 -3.14055 0.00000 0.00000 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-0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.934431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978133 7.926421 6.673791 2 9 0 -1.988849 10.819403 2.821670 3 9 0 2.368148 9.375471 -0.054392 4 8 0 1.084417 8.418273 4.470437 5 7 0 1.125784 11.197758 5.089106 6 7 0 2.143747 10.918689 5.934767 7 7 0 2.701437 12.623946 4.566410 8 7 0 -0.492433 7.381506 6.490010 9 7 0 3.769467 4.254665 11.989877 10 6 0 3.060366 11.797187 5.582694 11 6 0 1.479451 12.213722 4.284223 12 6 0 -0.101775 10.427967 5.116086 13 6 0 -0.055049 9.191348 4.179926 14 6 0 -1.351270 8.339417 4.374023 15 6 0 -1.369238 7.118144 3.444041 16 6 0 -1.478481 7.879644 5.803463 17 6 0 -2.193906 7.228555 8.034221 18 6 0 -0.874598 7.012626 7.765502 19 6 0 2.985454 4.722416 11.278445 20 6 0 0.120965 6.429658 8.682226 21 6 0 -0.114481 6.371211 10.060155 22 6 0 0.818232 5.809904 10.914099 23 6 0 2.013891 5.301711 10.397129 24 6 0 2.264379 5.361683 9.023632 25 6 0 1.322405 5.922166 8.177885 26 6 0 0.070073 9.649268 2.730205 27 6 0 1.179238 9.294619 1.966535 28 6 0 1.283831 9.733941 0.658679 29 6 0 0.321193 10.524498 0.058037 30 6 0 -0.790605 10.885539 0.808424 31 6 0 -0.892529 10.445721 2.114776 32 1 0 4.019160 11.848621 6.079455 33 1 0 0.823867 12.619188 3.527245 34 1 0 0.912125 7.972869 5.323131 35 1 0 -2.207681 8.975058 4.140857 36 1 0 -2.744178 7.002729 8.934822 37 1 0 -1.027558 6.781966 10.475302 38 1 0 0.628901 5.770709 11.980349 39 1 0 3.191615 4.967460 8.624420 40 1 0 1.511122 5.963276 7.112426 41 1 0 1.954120 8.677041 2.399300 42 1 0 0.441631 10.846925 -0.968927 43 1 0 -1.578957 11.502566 0.394466 44 1 0 -0.929810 11.080978 4.841721 45 1 0 -0.239751 10.104717 6.147103 46 1 0 -0.487257 6.499178 3.616927 47 1 0 -2.260352 6.514501 3.627480 48 1 0 -1.377487 7.428148 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918015 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647688 4.234244 4.799819 0.000000 5 N 5.482245 3.871092 5.596407 2.847806 0.000000 6 N 5.977749 5.174899 6.188853 3.085211 1.352506 7 N 7.665854 5.319707 5.658222 4.506845 2.188586 8 N 2.551354 5.245485 7.415391 2.764058 4.375493 9 N 9.341983 12.661359 13.162475 9.004838 10.139834 10 C 7.255122 5.837285 6.174189 4.069220 2.084599 11 C 6.630313 4.014012 5.260136 3.820492 1.343540 12 C 4.117962 2.996434 5.825986 2.421318 1.449209 13 C 4.045222 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875231 2.438870 3.849319 15 C 3.697720 3.804022 5.594874 2.960447 5.057136 16 C 1.734535 4.218264 7.165789 2.938627 4.278129 17 C 1.718370 6.333003 9.531382 4.986320 5.953874 18 C 2.540022 6.338343 8.789151 4.083019 5.355367 19 C 8.187359 11.551362 12.266424 7.976357 9.148570 20 C 3.984786 7.620190 9.489791 4.756259 6.054333 21 C 4.699643 8.700307 10.839423 6.072296 7.038832 22 C 6.072252 9.922812 11.637152 6.956668 7.940661 23 C 6.758154 10.190899 11.222981 6.760367 7.982933 24 C 6.291547 9.291985 9.926317 5.609513 7.129983 25 C 4.977345 7.977241 8.988286 4.475753 6.116460 26 C 5.273673 2.369967 3.620786 2.360646 3.012766 27 C 6.427594 3.618425 2.346101 2.654524 3.657218 28 C 7.590325 4.070281 1.346371 4.037356 4.668664 29 C 7.836054 3.613990 2.350091 4.948531 5.139289 30 C 6.924174 2.343784 3.605895 4.797233 4.700453 31 C 5.610814 1.356928 4.059894 3.683476 3.672299 32 H 8.043569 6.911485 6.816626 4.792593 3.126666 33 H 6.810141 3.412980 5.072931 4.313372 2.133313 34 H 4.118319 4.772391 5.745002 0.977321 3.240421 35 H 2.847629 2.278103 6.220825 3.355077 4.117228 36 H 2.453610 7.246251 10.609983 6.049185 6.882181 37 H 4.423348 8.706496 11.363606 6.572393 7.290214 38 H 6.768851 10.780692 12.682834 7.975956 8.785726 39 H 7.115208 9.734185 9.768850 5.796893 7.455382 40 H 4.919324 7.364941 7.983787 3.631693 5.625132 41 H 6.569766 4.507229 2.584536 2.261184 3.778255 42 H 8.867653 4.502956 2.590949 5.991511 6.106629 43 H 7.360464 2.554612 4.506179 5.763676 5.426618 44 H 4.183699 2.295777 6.144689 3.359310 2.073718 45 H 3.538518 3.824739 6.766940 2.721898 2.044207 46 H 4.193555 4.642365 5.468545 2.623274 5.181300 47 H 3.433473 4.388078 6.569958 3.939848 5.961138 48 H 4.592862 3.471892 4.882124 3.367063 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433057 0.000000 9 N 9.149674 11.238034 7.628202 0.000000 10 C 1.317537 1.358380 5.739672 9.921917 0.000000 11 C 2.200613 1.319532 5.666051 11.312288 2.087780 12 C 2.439962 3.603119 3.364699 10.017243 3.477301 13 C 3.301194 4.419312 2.967039 9.999654 4.296972 14 C 4.615595 5.900733 2.476408 10.045316 5.734073 15 C 5.743598 6.938585 3.180577 10.374830 6.788864 16 C 4.730071 6.442859 1.300684 8.885558 5.999751 17 C 6.069599 8.068479 2.302822 7.749390 7.381718 18 C 5.264915 7.383030 1.381667 6.857042 6.568152 19 C 8.225397 10.371415 6.488109 1.157412 9.082927 20 C 5.638402 7.871975 2.467404 5.383559 6.859850 21 C 6.542017 8.786771 3.729542 4.825831 7.718065 22 C 7.256060 9.501094 4.874458 3.505118 8.324577 23 C 7.174955 9.385368 5.086530 2.591370 8.152613 24 C 6.358927 8.532193 4.254285 3.505622 7.340937 25 C 5.538179 7.736817 2.876149 4.827002 6.653675 26 C 4.022533 4.375436 4.426657 11.337053 4.657478 27 C 4.394855 4.490085 5.188094 11.514243 4.783105 28 C 5.475417 5.062815 6.534025 12.829532 5.626632 29 C 6.165472 5.513499 7.204905 13.912950 6.296399 30 C 5.906853 5.416537 6.681884 13.776343 6.201188 31 C 4.902550 4.865364 5.356506 12.553126 5.429392 32 H 2.098305 2.151006 6.362244 9.626193 1.081065 33 H 3.229542 2.145963 6.159864 12.257974 3.146821 34 H 3.250976 5.040514 1.919401 8.150763 4.394055 35 H 5.092224 6.131471 3.316625 10.936888 6.147815 36 H 6.944558 8.963026 3.345285 7.701479 8.241136 37 H 6.912750 9.107643 4.065508 5.629621 8.111793 38 H 8.083657 10.306733 5.830598 3.487353 9.119234 39 H 6.614332 8.679257 4.894439 3.488308 7.477599 40 H 5.132564 7.229355 2.532393 5.639946 6.226937 41 H 4.190522 4.564308 4.939428 10.715972 4.592721 42 H 7.110791 6.237346 8.277521 14.915193 7.119306 43 H 6.700327 6.081479 7.437696 14.683026 6.966193 44 H 3.266166 3.955061 4.073604 10.944308 4.121105 45 H 2.527587 4.182786 2.756322 9.188849 3.751504 46 H 5.641511 6.970085 3.005518 9.657320 6.672239 47 H 6.642028 7.926302 3.474379 10.554394 7.748527 48 H 6.090406 6.952466 4.187077 11.338868 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551711 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976870 2.526381 1.506942 2.481671 17 C 7.239332 4.809237 4.825231 3.916772 4.664977 18 C 6.686722 4.391038 4.274909 3.672836 4.350957 19 C 10.358902 8.947566 8.922162 8.919692 9.277970 20 C 7.392112 5.362223 5.284753 4.937132 5.489380 21 C 8.368809 6.395408 6.521795 6.142930 6.775344 22 C 9.241285 7.469261 7.585899 7.340148 7.892926 23 C 9.242789 7.657934 7.619934 7.538552 7.942948 24 C 8.368306 6.821644 6.596026 6.599900 6.886230 25 C 7.400605 5.630732 5.344961 5.240326 5.575355 26 C 3.313268 2.515618 1.525463 2.537334 2.997960 27 C 3.739381 3.584012 2.536381 3.621033 3.662622 28 C 4.396834 4.719116 3.806072 4.763637 4.651818 29 C 4.696348 5.076621 4.348426 5.118539 5.091741 30 C 4.358715 4.386321 3.844262 4.417078 4.634065 31 C 3.668598 3.103783 2.557277 3.122684 3.614826 32 H 3.131498 4.464129 5.221924 6.638113 7.639218 33 H 1.080374 2.860538 3.598413 4.874905 5.922678 34 H 4.402956 2.664275 1.930553 2.481557 3.076711 35 H 4.909628 2.738039 2.163824 1.091717 2.153292 36 H 8.162204 5.770381 5.884769 4.952557 5.661488 37 H 8.609212 6.547640 6.810481 6.305240 7.047580 38 H 10.073044 8.327186 8.544890 8.268950 8.869988 39 H 8.618418 7.278183 6.937981 7.076283 7.229325 40 H 6.860599 5.149783 4.633886 4.619328 4.804919 41 H 4.035636 3.830584 2.733478 3.865117 3.816590 42 H 5.526372 6.123578 5.431235 6.168404 6.054531 43 H 4.998981 5.062661 4.689748 5.088637 5.344815 44 H 2.720010 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176728 2.737805 4.183528 46 H 6.080234 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717337 1.398343 26 C 3.869691 6.254441 5.761814 10.288134 6.767202 27 C 4.877259 7.243172 6.561536 10.529915 7.377564 28 C 6.126793 8.530547 7.910203 11.865510 8.754876 29 C 6.576017 8.989353 8.553840 12.909685 9.549054 30 C 5.870179 8.219180 7.962880 12.722580 9.092997 31 C 4.531502 6.861746 6.611896 11.479015 7.764491 32 H 6.786237 7.985507 7.083677 8.881489 7.164880 33 H 5.739796 7.647137 7.230570 11.274420 8.085677 34 H 2.440166 4.189444 3.174842 7.094356 3.780338 35 H 2.120360 4.267170 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820197 2.742022 2.723897 4.581599 2.158321 38 H 6.858759 5.066111 4.644114 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673275 3.401507 40 H 3.784650 4.022172 2.686876 4.590108 2.148096 41 H 4.899686 7.145388 6.290314 9.774554 6.919996 42 H 7.639167 10.054617 9.629360 13.927626 10.618843 43 H 6.510984 8.775602 8.659553 13.611219 9.864639 44 H 3.387407 5.160538 5.010293 9.858601 6.122776 45 H 2.569726 3.956292 3.547291 8.105663 4.479177 46 H 2.769324 4.791360 4.198135 8.597410 5.102158 47 H 2.685115 4.464712 4.392228 9.448137 5.588230 48 H 3.436938 5.698731 5.407190 10.257775 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070644 9.025597 7.924997 6.718396 27 C 8.702110 9.608979 9.365622 8.151573 7.069286 28 C 10.082212 10.990382 10.724507 9.489497 8.430278 29 C 10.838910 11.846034 11.706389 10.526752 9.387002 30 C 10.316532 11.422569 11.444981 10.360287 9.132844 31 C 8.963038 10.091857 10.173764 9.140339 7.882244 32 H 7.933158 8.371728 8.094779 7.336743 6.840962 33 H 9.088269 10.046491 10.107271 9.217197 8.168665 34 H 5.104765 5.995511 5.839043 4.726583 3.538832 35 H 6.797029 8.065430 8.393812 7.543029 6.170839 36 H 2.929249 4.246309 5.260326 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263454 9.056076 8.681111 7.414151 6.432764 42 H 11.915618 12.911999 12.743964 11.543896 10.425603 43 H 11.040881 12.199000 12.304976 11.266951 10.007017 44 H 7.076632 8.228830 8.539781 7.771844 6.543379 45 H 5.409874 6.502999 6.797830 6.086169 4.904910 46 H 6.455272 7.445007 7.325354 6.172346 4.940664 47 H 6.782669 7.941596 8.097416 7.135869 5.821786 48 H 7.837339 8.942434 8.944961 7.838049 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612860 6.429519 7.189279 7.200356 33 H 3.166055 3.689832 4.094495 4.083603 3.606112 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762728 4.037452 4.989201 5.046324 4.094283 36 H 7.308998 8.318833 9.600985 10.029789 9.215802 37 H 8.331431 9.142346 10.508224 11.151012 10.504475 38 H 10.045928 10.630018 12.013174 12.838797 12.368847 39 H 8.148933 8.191544 9.476920 10.606738 10.581660 40 H 5.904830 6.139071 7.477997 8.484402 8.322684 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920626 4.975772 4.040428 45 H 3.461014 4.488535 5.708028 6.129241 5.423525 46 H 3.319632 3.649040 4.727756 5.433460 5.217267 47 H 4.007836 4.724254 5.633809 5.956960 5.404925 48 H 2.671945 3.194770 3.927323 4.236439 3.850211 31 32 33 34 35 31 C 0.000000 32 H 6.466181 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434559 5.024654 4.982095 0.000000 35 H 2.827982 7.126646 4.779800 3.483583 0.000000 36 H 7.861032 8.796507 8.574231 5.230109 5.211526 37 H 9.129059 8.394274 9.261556 5.632538 6.806433 38 H 11.022704 9.124441 10.880929 7.017711 8.931499 39 H 9.437533 7.383228 9.494017 5.012690 8.081805 40 H 7.130663 6.480322 7.591245 2.756599 5.632988 41 H 3.363420 5.278907 4.253264 3.182829 4.521330 42 H 3.383811 7.967547 4.847947 6.933366 6.052490 43 H 2.132504 7.986099 4.103013 6.554082 4.562789 44 H 2.800209 5.158834 2.677559 3.644835 2.561067 45 H 4.099032 4.602619 3.783847 2.559400 3.028846 46 H 4.242158 7.415416 6.259522 2.653520 3.060121 47 H 4.428736 8.596353 6.840296 3.881582 2.514094 48 H 3.069371 7.887897 5.750520 3.754539 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814960 10.099479 7.351496 5.456586 42 H 11.091054 12.233266 13.909953 11.582868 9.502742 43 H 9.723372 11.145015 13.113409 11.541149 9.239227 44 H 6.056197 7.087192 9.032638 8.286740 6.107792 45 H 4.864757 5.513132 7.318807 6.656034 4.598798 46 H 5.798902 6.885434 8.468961 6.399629 4.061924 47 H 5.351666 6.963044 8.869691 7.555573 5.164563 48 H 6.691889 8.110852 9.929642 8.105700 5.719925 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974887 4.514112 0.000000 45 H 4.571363 7.187005 6.069621 1.770110 0.000000 46 H 3.490849 6.387159 6.050616 4.763283 4.411685 47 H 4.893545 6.870049 5.983099 4.908914 4.829180 48 H 3.557997 5.131484 4.544761 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490526665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000003 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2453 1409. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000126 0.000000740 0.000000248 2 9 0.000000430 0.000001100 0.000000663 3 9 -0.000000315 0.000000384 -0.000000124 4 8 -0.000000132 -0.000000118 -0.000000013 5 7 0.000000861 0.000000060 0.000000157 6 7 0.000000675 -0.000000491 0.000000246 7 7 0.000001018 -0.000000346 0.000000296 8 7 -0.000000126 0.000000070 -0.000000036 9 7 -0.000000465 -0.000002117 -0.000001153 10 6 0.000000997 -0.000001118 0.000000456 11 6 0.000000762 -0.000000221 0.000000644 12 6 0.000000353 -0.000000020 0.000000379 13 6 0.000000169 0.000000616 0.000000110 14 6 -0.000000258 0.000000556 0.000000268 15 6 -0.000000575 0.000000914 -0.000000029 16 6 -0.000000447 0.000000466 -0.000000113 17 6 -0.000000128 0.000000355 0.000000000 18 6 -0.000000243 -0.000000178 -0.000000065 19 6 -0.000000441 -0.000001790 -0.000000961 20 6 -0.000000194 -0.000000485 -0.000000309 21 6 -0.000000096 -0.000000717 -0.000000319 22 6 -0.000000006 -0.000001157 -0.000000540 23 6 -0.000000479 -0.000001282 -0.000000750 24 6 -0.000000488 -0.000001187 -0.000000727 25 6 -0.000000324 -0.000000788 -0.000000579 26 6 -0.000000126 0.000000537 0.000000242 27 6 -0.000000154 0.000000404 0.000000009 28 6 -0.000000235 0.000000565 0.000000237 29 6 -0.000000070 0.000000972 0.000000290 30 6 0.000000181 0.000001140 0.000000548 31 6 0.000000162 0.000000893 0.000000599 32 1 0.000001072 -0.000001104 0.000000168 33 1 0.000000979 0.000000176 0.000000689 34 1 -0.000000143 -0.000000136 -0.000000249 35 1 -0.000000042 0.000000973 0.000000346 36 1 0.000000007 0.000000294 0.000000064 37 1 0.000000078 -0.000000489 -0.000000158 38 1 -0.000000029 -0.000001217 -0.000000542 39 1 -0.000000665 -0.000001387 -0.000000947 40 1 -0.000000566 -0.000000639 -0.000000580 41 1 -0.000000296 0.000000094 -0.000000182 42 1 -0.000000078 0.000001114 0.000000407 43 1 0.000000271 0.000001432 0.000000738 44 1 0.000000671 0.000000468 0.000000583 45 1 0.000000553 0.000000068 0.000000324 46 1 -0.000000788 0.000000531 -0.000000274 47 1 -0.000000793 0.000001036 -0.000000071 48 1 -0.000000662 0.000001031 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 RMS 0.000000628 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 0.000000049 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= -2.50D-11 DEPred=-4.93D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.81383541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415798D-03 Quartic linear search produced a step of -0.33115. Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 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 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.824304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926443 6.673797 2 9 0 -1.988852 10.819397 2.821667 3 9 0 2.368155 9.375480 -0.054388 4 8 0 1.084420 8.418278 4.470439 5 7 0 1.125776 11.197764 5.089105 6 7 0 2.143739 10.918700 5.934768 7 7 0 2.701425 12.623955 4.566407 8 7 0 -0.492433 7.381500 6.490008 9 7 0 3.769461 4.254646 11.989871 10 6 0 3.060356 11.797199 5.582694 11 6 0 1.479440 12.213727 4.284220 12 6 0 -0.101780 10.427967 5.116085 13 6 0 -0.055048 9.191348 4.179926 14 6 0 -1.351267 8.339412 4.374021 15 6 0 -1.369225 7.118136 3.444044 16 6 0 -1.478479 7.879644 5.803463 17 6 0 -2.193901 7.228576 8.034227 18 6 0 -0.874596 7.012630 7.765504 19 6 0 2.985449 4.722401 11.278440 20 6 0 0.120966 6.429657 8.682226 21 6 0 -0.114473 6.371223 10.060157 22 6 0 0.818239 5.809912 10.914100 23 6 0 2.013888 5.301700 10.397126 24 6 0 2.264368 5.361659 9.023627 25 6 0 1.322396 5.922147 8.177882 26 6 0 0.070074 9.649268 2.730205 27 6 0 1.179242 9.294623 1.966536 28 6 0 1.283835 9.733946 0.658681 29 6 0 0.321195 10.524499 0.058038 30 6 0 -0.790605 10.885537 0.808423 31 6 0 -0.892530 10.445718 2.114775 32 1 0 4.019150 11.848637 6.079455 33 1 0 0.823855 12.619190 3.527242 34 1 0 0.912127 7.972868 5.323130 35 1 0 -2.207680 8.975048 4.140850 36 1 0 -2.744171 7.002761 8.934832 37 1 0 -1.027543 6.781992 10.475306 38 1 0 0.628914 5.770727 11.980351 39 1 0 3.191597 4.967421 8.624412 40 1 0 1.511107 5.963247 7.112422 41 1 0 1.954125 8.677048 2.399303 42 1 0 0.441633 10.846927 -0.968927 43 1 0 -1.578959 11.502561 0.394464 44 1 0 -0.929818 11.080975 4.841720 45 1 0 -0.239755 10.104718 6.147103 46 1 0 -0.487244 6.499173 3.616937 47 1 0 -2.260338 6.514491 3.627479 48 1 0 -1.377468 7.428136 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918003 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647684 4.234244 4.799820 0.000000 5 N 5.482226 3.871090 5.596405 2.847806 0.000000 6 N 5.977731 5.174897 6.188851 3.085210 1.352506 7 N 7.665835 5.319704 5.658216 4.506844 2.188586 8 N 2.551354 5.245486 7.415392 2.764061 4.375500 9 N 9.341984 12.661362 13.162476 9.004839 10.139848 10 C 7.255103 5.837282 6.174185 4.069218 2.084599 11 C 6.630293 4.014009 5.260132 3.820492 1.343540 12 C 4.117943 2.996433 5.825985 2.421318 1.449209 13 C 4.045215 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875231 2.438870 3.849319 15 C 3.697733 3.804027 5.594876 2.960444 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278127 17 C 1.718370 6.332995 9.531382 4.986318 5.953860 18 C 2.540022 6.338340 8.789152 4.083019 5.355365 19 C 8.187359 11.551365 12.266426 7.976359 9.148584 20 C 3.984786 7.620190 9.489792 4.756260 6.054338 21 C 4.699643 8.700304 10.839420 6.072292 7.038826 22 C 6.072252 9.922810 11.637149 6.956665 7.940660 23 C 6.758154 10.190902 11.222982 6.760369 7.982944 24 C 6.291547 9.291991 9.926323 5.609520 7.130006 25 C 4.977345 7.977246 8.988292 4.475761 6.116481 26 C 5.273668 2.369966 3.620786 2.360646 3.012765 27 C 6.427591 3.618425 2.346101 2.654524 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668662 29 C 7.836051 3.613990 2.350091 4.948531 5.139287 30 C 6.924168 2.343784 3.605895 4.797233 4.700451 31 C 5.610806 1.356928 4.059894 3.683476 3.672297 32 H 8.043551 6.911483 6.816621 4.792592 3.126666 33 H 6.810121 3.412977 5.072927 4.313371 2.133313 34 H 4.118316 4.772391 5.745001 0.977321 3.240426 35 H 2.847627 2.278103 6.220823 3.355078 4.117230 36 H 2.453610 7.246241 10.609984 6.049182 6.882162 37 H 4.423348 8.706489 11.363600 6.572386 7.290198 38 H 6.768852 10.780689 12.682829 7.975950 8.785719 39 H 7.115208 9.734193 9.768860 5.796904 7.455413 40 H 4.919323 7.364949 7.983798 3.631709 5.625163 41 H 6.569765 4.507229 2.584536 2.261184 3.778254 42 H 8.867650 4.502956 2.590950 5.991511 6.106626 43 H 7.360457 2.554612 4.506179 5.763676 5.426615 44 H 4.183676 2.295776 6.144690 3.359310 2.073718 45 H 3.538498 3.824739 6.766939 2.721896 2.044207 46 H 4.193565 4.642372 5.468553 2.623272 5.181299 47 H 3.433494 4.388081 6.569958 3.939847 5.961137 48 H 4.592874 3.471900 4.882121 3.367057 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446288 6.433064 0.000000 9 N 9.149691 11.238054 7.628201 0.000000 10 C 1.317537 1.358380 5.739680 9.921938 0.000000 11 C 2.200613 1.319532 5.666057 11.312304 2.087780 12 C 2.439962 3.603120 3.364704 10.017251 3.477301 13 C 3.301193 4.419311 2.967042 9.999657 4.296971 14 C 4.615595 5.900732 2.476407 10.045314 5.734073 15 C 5.743597 6.938583 3.180569 10.374817 6.788861 16 C 4.730070 6.442856 1.300684 8.885557 5.999750 17 C 6.069585 8.068464 2.302822 7.749391 7.381703 18 C 5.264913 7.383029 1.381667 6.857042 6.568150 19 C 8.225414 10.371433 6.488109 1.157412 9.082946 20 C 5.638408 7.871980 2.467404 5.383559 6.859856 21 C 6.542011 8.786765 3.729542 4.825831 7.718059 22 C 7.256060 9.501094 4.874458 3.505118 8.324577 23 C 7.174969 9.385383 5.086530 2.591370 8.152629 24 C 6.358955 8.532220 4.254285 3.505622 7.340967 25 C 5.538204 7.736841 2.876150 4.827002 6.653701 26 C 4.022532 4.375433 4.426658 11.337055 4.657476 27 C 4.394854 4.490081 5.188095 11.514245 4.783102 28 C 5.475415 5.062810 6.534027 12.829534 5.626628 29 C 6.165470 5.513493 7.204906 13.912952 6.296395 30 C 5.906851 5.416532 6.681885 13.776345 6.201184 31 C 4.902549 4.865360 5.356507 12.553129 5.429389 32 H 2.098305 2.151006 6.362252 9.626218 1.081065 33 H 3.229542 2.145963 6.159869 12.257988 3.146821 34 H 3.250983 5.040519 1.919403 8.150765 4.394060 35 H 5.092226 6.131472 3.316626 10.936889 6.147817 36 H 6.944539 8.963007 3.345285 7.701480 8.241116 37 H 6.912732 9.107625 4.065508 5.629621 8.111774 38 H 8.083649 10.306726 5.830598 3.487353 9.119226 39 H 6.614371 8.679297 4.894440 3.488307 7.477643 40 H 5.132602 7.229390 2.532393 5.639946 6.226976 41 H 4.190521 4.564305 4.939430 10.715973 4.592719 42 H 7.110789 6.237340 8.277522 14.915195 7.119301 43 H 6.700324 6.081475 7.437697 14.683029 6.966189 44 H 3.266166 3.955062 4.073607 10.944316 4.121105 45 H 2.527586 4.182786 2.756328 9.188857 3.751503 46 H 5.641509 6.970083 3.005506 9.657301 6.672236 47 H 6.642027 7.926301 3.474372 10.554381 7.748526 48 H 6.090403 6.952462 4.187070 11.338853 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976867 2.526380 1.506942 2.481671 17 C 7.239317 4.809223 4.825226 3.916771 4.664983 18 C 6.686720 4.391035 4.274908 3.672835 4.350954 19 C 10.358916 8.947574 8.922165 8.919690 9.277958 20 C 7.392116 5.362225 5.284754 4.937131 5.489373 21 C 8.368803 6.395403 6.521791 6.142929 6.775340 22 C 9.241284 7.469259 7.585897 7.340147 7.892919 23 C 9.242801 7.657940 7.619937 7.538551 7.942936 24 C 8.368329 6.821658 6.596033 6.599899 6.886215 25 C 7.400625 5.630745 5.344968 5.240325 5.575342 26 C 3.313265 2.515617 1.525463 2.537334 2.997962 27 C 3.739378 3.584012 2.536381 3.621034 3.662623 28 C 4.396830 4.719115 3.806072 4.763637 4.651821 29 C 4.696343 5.076620 4.348426 5.118539 5.091745 30 C 4.358711 4.386320 3.844262 4.417079 4.634070 31 C 3.668595 3.103782 2.557277 3.122684 3.614830 32 H 3.131498 4.464129 5.221923 6.638113 7.639215 33 H 1.080374 2.860539 3.598411 4.874904 5.922678 34 H 4.402961 2.664279 1.930553 2.481554 3.076702 35 H 4.909629 2.738042 2.163825 1.091717 2.153292 36 H 8.162184 5.770364 5.884763 4.952557 5.661496 37 H 8.609196 6.547627 6.810474 6.305239 7.047580 38 H 10.073037 8.327180 8.544886 8.268948 8.869983 39 H 8.618451 7.278204 6.937992 7.076281 7.229308 40 H 6.860629 5.149805 4.633898 4.619327 4.804901 41 H 4.035634 3.830584 2.733478 3.865117 3.816589 42 H 5.526368 6.123577 5.431235 6.168404 6.054535 43 H 4.998977 5.062660 4.689748 5.088638 5.344821 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176728 2.737806 4.183527 46 H 6.080234 4.222730 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884076 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717551 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254437 5.761813 10.288137 6.767203 27 C 4.877259 7.243170 6.561537 10.529917 7.377565 28 C 6.126794 8.530546 7.910203 11.865512 8.754877 29 C 6.576017 8.989350 8.553839 12.909687 9.549055 30 C 5.870178 8.219176 7.962878 12.722582 9.092997 31 C 4.531500 6.861741 6.611894 11.479017 7.764492 32 H 6.786236 7.985493 7.083676 8.881511 7.164887 33 H 5.739793 7.647123 7.230568 11.274433 8.085681 34 H 2.440166 4.189442 3.174843 7.094359 3.780339 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644114 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022172 2.686876 4.590108 2.148096 41 H 4.899687 7.145388 6.290315 9.774556 6.919997 42 H 7.639166 10.054615 9.629360 13.927628 10.618844 43 H 6.510983 8.775596 8.659552 13.611221 9.864639 44 H 3.387403 5.160522 5.010288 9.858608 6.122777 45 H 2.569724 3.956276 3.547288 8.105671 4.479179 46 H 2.769322 4.791363 4.198129 8.597392 5.102147 47 H 2.685117 4.464724 4.392228 9.448125 5.588225 48 H 3.436938 5.698737 5.407187 10.257761 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031677 9.070641 9.025599 7.925004 6.718402 27 C 8.702107 9.608976 9.365624 8.151579 7.069293 28 C 10.082209 10.990379 10.724509 9.489503 8.430284 29 C 10.838907 11.846031 11.706391 10.526758 9.387008 30 C 10.316529 11.422567 11.444983 10.360293 9.132849 31 C 8.963034 10.091855 10.173766 9.140345 7.882250 32 H 7.933152 8.371728 8.094798 7.336777 6.840992 33 H 9.088263 10.046490 10.107281 9.217217 8.168683 34 H 5.104763 5.995510 5.839046 4.726590 3.538840 35 H 6.797030 8.065431 8.393813 7.543031 6.170840 36 H 2.929250 4.246310 5.260326 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263451 9.056074 8.681113 7.414157 6.432771 42 H 11.915615 12.911997 12.743966 11.543901 10.425608 43 H 11.040878 12.198998 12.304978 11.266956 10.007022 44 H 7.076626 8.228828 8.539787 7.771857 6.543390 45 H 5.409868 6.502997 6.797837 6.086184 4.904924 46 H 6.455263 7.444995 7.325337 6.172326 4.940645 47 H 6.782669 7.941593 8.097405 7.135853 5.821771 48 H 7.837334 8.942426 8.944948 7.838033 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612857 6.429514 7.189275 7.200352 33 H 3.166052 3.689829 4.094491 4.083598 3.606107 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094282 36 H 7.308993 8.318831 9.600983 10.029785 9.215796 37 H 8.331424 9.142340 10.508217 11.151006 10.504468 38 H 10.045923 10.630013 12.013169 12.838792 12.368843 39 H 8.148943 8.191554 9.476929 10.606748 10.581669 40 H 5.904841 6.139083 7.478007 8.484412 8.322693 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920627 4.975773 4.040428 45 H 3.461014 4.488534 5.708027 6.129241 5.423524 46 H 3.319638 3.649046 4.727764 5.433469 5.217276 47 H 4.007836 4.724254 5.633810 5.956962 5.404927 48 H 2.671945 3.194767 3.927322 4.236443 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434559 5.024659 4.982099 0.000000 35 H 2.827980 7.126648 4.779801 3.483582 0.000000 36 H 7.861025 8.796488 8.574212 5.230107 5.211526 37 H 9.129053 8.394255 9.261541 5.632533 6.806435 38 H 11.022700 9.124432 10.880923 7.017708 8.931501 39 H 9.437542 7.383278 9.494046 5.012700 8.081807 40 H 7.130672 6.480364 7.591271 2.756614 5.632989 41 H 3.363420 5.278903 4.253262 3.182828 4.521329 42 H 3.383811 7.967542 4.847942 6.933365 6.052488 43 H 2.132504 7.986095 4.103008 6.554082 4.562787 44 H 2.800209 5.158835 2.677560 3.644838 2.561070 45 H 4.099032 4.602618 3.783848 2.559403 3.028851 46 H 4.242165 7.415412 6.259523 2.653509 3.060121 47 H 4.428738 8.596352 6.840296 3.881575 2.514093 48 H 3.069376 7.887891 5.750520 3.754528 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317026 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814954 10.099474 7.351507 5.456599 42 H 11.091051 12.233260 13.909948 11.582877 9.502752 43 H 9.723364 11.145009 13.113405 11.541157 9.239235 44 H 6.056177 7.087178 9.032631 8.286759 6.107810 45 H 4.864738 5.513117 7.318801 6.656054 4.598819 46 H 5.798908 6.885430 8.468951 6.399605 4.061900 47 H 5.351682 6.963050 8.869691 7.555551 5.164541 48 H 6.691898 8.110852 9.929637 8.105681 5.719907 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974887 4.514112 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490853 6.387168 6.050625 4.763284 4.411683 47 H 4.893544 6.870051 5.983102 4.908915 4.829181 48 H 3.557991 5.131488 4.544769 4.417728 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492530626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1381 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2219 1099. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000012 0.000000627 0.000000235 2 9 0.000000381 0.000001099 0.000000674 3 9 -0.000000382 0.000000390 -0.000000082 4 8 -0.000000157 -0.000000094 -0.000000055 5 7 0.000000874 -0.000000080 0.000000480 6 7 0.000000550 -0.000000545 -0.000000049 7 7 0.000001164 -0.000000356 0.000000424 8 7 -0.000000183 0.000000131 -0.000000145 9 7 -0.000000519 -0.000002092 -0.000001185 10 6 0.000000985 -0.000000914 0.000000422 11 6 0.000000736 -0.000000365 0.000000586 12 6 0.000000569 0.000000262 0.000000423 13 6 0.000000060 0.000000333 0.000000138 14 6 -0.000000193 0.000000637 0.000000177 15 6 -0.000000646 0.000000863 -0.000000039 16 6 -0.000000184 0.000000477 0.000000097 17 6 -0.000000165 0.000000273 0.000000067 18 6 -0.000000154 -0.000000055 -0.000000171 19 6 -0.000000305 -0.000001846 -0.000000858 20 6 -0.000000201 -0.000000515 -0.000000284 21 6 -0.000000145 -0.000000712 -0.000000328 22 6 -0.000000213 -0.000001087 -0.000000516 23 6 -0.000000365 -0.000001337 -0.000000813 24 6 -0.000000456 -0.000001163 -0.000000805 25 6 -0.000000395 -0.000000722 -0.000000599 26 6 -0.000000023 0.000000573 0.000000235 27 6 -0.000000183 0.000000366 0.000000036 28 6 -0.000000165 0.000000565 0.000000099 29 6 -0.000000067 0.000000966 0.000000341 30 6 0.000000144 0.000001143 0.000000571 31 6 0.000000157 0.000000942 0.000000489 32 1 0.000001050 -0.000001129 0.000000167 33 1 0.000000943 0.000000231 0.000000647 34 1 -0.000000153 -0.000000095 -0.000000181 35 1 0.000000001 0.000000989 0.000000372 36 1 -0.000000036 0.000000245 0.000000076 37 1 0.000000075 -0.000000539 -0.000000166 38 1 -0.000000052 -0.000001265 -0.000000498 39 1 -0.000000633 -0.000001341 -0.000000943 40 1 -0.000000539 -0.000000608 -0.000000576 41 1 -0.000000303 0.000000077 -0.000000167 42 1 -0.000000068 0.000001106 0.000000396 43 1 0.000000283 0.000001439 0.000000745 44 1 0.000000649 0.000000456 0.000000587 45 1 0.000000509 0.000000038 0.000000321 46 1 -0.000000788 0.000000553 -0.000000281 47 1 -0.000000777 0.000001051 -0.000000060 48 1 -0.000000665 0.000001029 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000059 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= -2.32D-11 DEPred=-3.82D-12 R= 6.06D+00 Trust test= 6.06D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.84523537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 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2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 -0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 -0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000026 0.000004 NO Predicted change in Energy=-2.082317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978138 7.926406 6.673785 2 9 0 -1.988847 10.819409 2.821674 3 9 0 2.368142 9.375470 -0.054396 4 8 0 1.084414 8.418267 4.470432 5 7 0 1.125791 11.197750 5.089107 6 7 0 2.143754 10.918675 5.934766 7 7 0 2.701450 12.623933 4.566412 8 7 0 -0.492435 7.381509 6.490010 9 7 0 3.769472 4.254688 11.989883 10 6 0 3.060377 11.797169 5.582694 11 6 0 1.479461 12.213714 4.284225 12 6 0 -0.101770 10.427964 5.116087 13 6 0 -0.055050 9.191346 4.179925 14 6 0 -1.351274 8.339418 4.374022 15 6 0 -1.369248 7.118148 3.444038 16 6 0 -1.478484 7.879642 5.803462 17 6 0 -2.193911 7.228542 8.034216 18 6 0 -0.874600 7.012622 7.765500 19 6 0 2.985458 4.722434 11.278450 20 6 0 0.120965 6.429659 8.682225 21 6 0 -0.114491 6.371198 10.060153 22 6 0 0.818225 5.809897 10.914098 23 6 0 2.013893 5.301723 10.397132 24 6 0 2.264390 5.361710 9.023637 25 6 0 1.322414 5.922187 8.177889 26 6 0 0.070071 9.649268 2.730205 27 6 0 1.179234 9.294617 1.966532 28 6 0 1.283826 9.733941 0.658677 29 6 0 0.321189 10.524501 0.058038 30 6 0 -0.790606 10.885545 0.808427 31 6 0 -0.892529 10.445725 2.114778 32 1 0 4.019172 11.848598 6.079453 33 1 0 0.823878 12.619185 3.527250 34 1 0 0.912124 7.972866 5.323128 35 1 0 -2.207683 8.975062 4.140860 36 1 0 -2.744184 7.002711 8.934814 37 1 0 -1.027576 6.781937 10.475297 38 1 0 0.628887 5.770690 11.980347 39 1 0 3.191634 4.967502 8.624428 40 1 0 1.511138 5.963308 7.112432 41 1 0 1.954115 8.677037 2.399295 42 1 0 0.441627 10.846930 -0.968926 43 1 0 -1.578958 11.502574 0.394471 44 1 0 -0.929804 11.080979 4.841724 45 1 0 -0.239747 10.104713 6.147104 46 1 0 -0.487268 6.499179 3.616920 47 1 0 -2.260362 6.514507 3.627477 48 1 0 -1.377498 7.428155 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918020 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647690 4.234244 4.799819 0.000000 5 N 5.482256 3.871094 5.596406 2.847805 0.000000 6 N 5.977759 5.174900 6.188852 3.085208 1.352505 7 N 7.665866 5.319709 5.658221 4.506844 2.188586 8 N 2.551354 5.245483 7.415391 2.764058 4.375487 9 N 9.341984 12.661353 13.162477 9.004836 10.139817 10 C 7.255133 5.837286 6.174188 4.069217 2.084599 11 C 6.630324 4.014014 5.260135 3.820491 1.343540 12 C 4.117974 2.996434 5.825985 2.421318 1.449209 13 C 4.045227 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875231 2.438870 3.849319 15 C 3.697713 3.804020 5.594874 2.960448 5.057136 16 C 1.734535 4.218265 7.165789 2.938628 4.278130 17 C 1.718370 6.333005 9.531383 4.986322 5.953881 18 C 2.540022 6.338342 8.789152 4.083020 5.355366 19 C 8.187359 11.551358 12.266426 7.976356 9.148554 20 C 3.984786 7.620188 9.489792 4.756259 6.054326 21 C 4.699642 8.700309 10.839428 6.072301 7.038836 22 C 6.072252 9.922812 11.637157 6.956672 7.940660 23 C 6.758154 10.190895 11.222982 6.760366 7.982919 24 C 6.291548 9.291978 9.926314 5.609506 7.129958 25 C 4.977346 7.977234 8.988282 4.475745 6.116437 26 C 5.273676 2.369966 3.620786 2.360646 3.012766 27 C 6.427595 3.618425 2.346101 2.654524 3.657218 28 C 7.590326 4.070281 1.346371 4.037356 4.668664 29 C 7.836056 3.613990 2.350091 4.948531 5.139290 30 C 6.924177 2.343784 3.605895 4.797233 4.700454 31 C 5.610818 1.356928 4.059894 3.683476 3.672300 32 H 8.043580 6.911487 6.816624 4.792590 3.126666 33 H 6.810153 3.412983 5.072931 4.313372 2.133313 34 H 4.118322 4.772391 5.745002 0.977321 3.240416 35 H 2.847629 2.278103 6.220826 3.355078 4.117228 36 H 2.453610 7.246254 10.609984 6.049188 6.882190 37 H 4.423347 8.706501 11.363615 6.572403 7.290229 38 H 6.768850 10.780694 12.682841 7.975963 8.785732 39 H 7.115210 9.734174 9.768843 5.796881 7.455346 40 H 4.919326 7.364931 7.983778 3.631677 5.625097 41 H 6.569767 4.507229 2.584536 2.261183 3.778254 42 H 8.867654 4.502956 2.590950 5.991511 6.106629 43 H 7.360467 2.554612 4.506179 5.763676 5.426619 44 H 4.183713 2.295777 6.144688 3.359310 2.073718 45 H 3.538531 3.824738 6.766940 2.721898 2.044207 46 H 4.193547 4.642364 5.468544 2.623275 5.181300 47 H 3.433461 4.388077 6.569958 3.939849 5.961138 48 H 4.592855 3.471889 4.882124 3.367064 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446271 6.433051 0.000000 9 N 9.149652 11.238010 7.628202 0.000000 10 C 1.317537 1.358380 5.739664 9.921891 0.000000 11 C 2.200613 1.319532 5.666045 11.312269 2.087780 12 C 2.439961 3.603119 3.364694 10.017232 3.477301 13 C 3.301192 4.419312 2.967037 9.999651 4.296971 14 C 4.615593 5.900733 2.476408 10.045318 5.734073 15 C 5.743597 6.938585 3.180582 10.374841 6.788863 16 C 4.730071 6.442860 1.300683 8.885558 5.999752 17 C 6.069605 8.068486 2.302822 7.749391 7.381724 18 C 5.264912 7.383029 1.381667 6.857042 6.568149 19 C 8.225377 10.371393 6.488110 1.157412 9.082903 20 C 5.638393 7.871966 2.467405 5.383559 6.859840 21 C 6.542021 8.786775 3.729543 4.825831 7.718069 22 C 7.256059 9.501092 4.874459 3.505118 8.324575 23 C 7.174937 9.385350 5.086530 2.591370 8.152592 24 C 6.358894 8.532160 4.254285 3.505622 7.340901 25 C 5.538148 7.736789 2.876149 4.827002 6.653643 26 C 4.022532 4.375436 4.426655 11.337051 4.657478 27 C 4.394853 4.490084 5.188093 11.514243 4.783104 28 C 5.475416 5.062815 6.534025 12.829532 5.626631 29 C 6.165472 5.513500 7.204904 13.912949 6.296400 30 C 5.906853 5.416539 6.681883 13.776340 6.201190 31 C 4.902550 4.865366 5.356505 12.553123 5.429393 32 H 2.098305 2.151006 6.362236 9.626163 1.081066 33 H 3.229541 2.145963 6.159860 12.257956 3.146822 34 H 3.250969 5.040509 1.919401 8.150761 4.394048 35 H 5.092223 6.131471 3.316624 10.936887 6.147815 36 H 6.944567 8.963036 3.345285 7.701480 8.241145 37 H 6.912768 9.107660 4.065511 5.629621 8.111811 38 H 8.083663 10.306740 5.830600 3.487353 9.119241 39 H 6.614287 8.679211 4.894439 3.488308 7.477548 40 H 5.132519 7.229314 2.532391 5.639946 6.226891 41 H 4.190519 4.564306 4.939428 10.715973 4.592719 42 H 7.110791 6.237348 8.277520 14.915192 7.119307 43 H 6.700328 6.081482 7.437695 14.683023 6.966195 44 H 3.266166 3.955061 4.073600 10.944297 4.121105 45 H 2.527587 4.182785 2.756316 9.188836 3.751504 46 H 5.641510 6.970084 3.005525 9.657334 6.672237 47 H 6.642026 7.926302 3.474385 10.554408 7.748526 48 H 6.090405 6.952466 4.187082 11.338879 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391211 1.551711 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918817 2.562575 1.535153 0.000000 16 C 5.462756 2.976872 2.526382 1.506942 2.481670 17 C 7.239339 4.809244 4.825234 3.916771 4.664975 18 C 6.686721 4.391038 4.274909 3.672837 4.350960 19 C 10.358884 8.947556 8.922159 8.919694 9.277980 20 C 7.392105 5.362219 5.284752 4.937133 5.489386 21 C 8.368812 6.395412 6.521798 6.142932 6.775347 22 C 9.241284 7.469262 7.585901 7.340150 7.892931 23 C 9.242774 7.657925 7.619931 7.538554 7.942957 24 C 8.368280 6.821627 6.596019 6.599901 6.886242 25 C 7.400580 5.630715 5.344953 5.240326 5.575367 26 C 3.313268 2.515617 1.525463 2.537334 2.997960 27 C 3.739380 3.584012 2.536381 3.621033 3.662622 28 C 4.396834 4.719115 3.806072 4.763637 4.651818 29 C 4.696349 5.076620 4.348426 5.118539 5.091740 30 C 4.358717 4.386321 3.844262 4.417078 4.634064 31 C 3.668600 3.103783 2.557277 3.122684 3.614824 32 H 3.131499 4.464129 5.221923 6.638112 7.639217 33 H 1.080374 2.860538 3.598413 4.874906 5.922679 34 H 4.402952 2.664273 1.930553 2.481559 3.076716 35 H 4.909629 2.738039 2.163824 1.091717 2.153292 36 H 8.162213 5.770389 5.884772 4.952556 5.661484 37 H 8.609228 6.547653 6.810490 6.305242 7.047580 38 H 10.073049 8.327191 8.544895 8.268952 8.869992 39 H 8.618381 7.278159 6.937969 7.076283 7.229340 40 H 6.860563 5.149758 4.633872 4.619327 4.804934 41 H 4.035634 3.830583 2.733478 3.865117 3.816590 42 H 5.526373 6.123577 5.431235 6.168404 6.054530 43 H 4.998984 5.062660 4.689748 5.088637 5.344813 44 H 2.720009 1.089653 2.184922 2.812923 4.225004 45 H 3.297556 1.089277 2.176728 2.737805 4.183528 46 H 6.080233 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171192 1.091842 48 H 5.884078 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717552 3.027119 2.500925 3.716497 1.399122 22 C 5.973049 4.402186 3.771720 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452100 2.418957 25 C 4.161077 3.753898 2.487164 3.717338 1.398343 26 C 3.869691 6.254443 5.761814 10.288132 6.767202 27 C 4.877259 7.243173 6.561537 10.529915 7.377564 28 C 6.126793 8.530548 7.910204 11.865510 8.754876 29 C 6.576017 8.989354 8.553840 12.909684 9.549054 30 C 5.870179 8.219182 7.962880 12.722577 9.092996 31 C 4.531502 6.861748 6.611896 11.479012 7.764490 32 H 6.786237 7.985513 7.083673 8.881461 7.164869 33 H 5.739798 7.647144 7.230569 11.274404 8.085671 34 H 2.440168 4.189447 3.174844 7.094355 3.780338 35 H 2.120359 4.267170 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205162 6.597051 2.932792 37 H 4.820199 2.742020 2.723897 4.581599 2.158321 38 H 6.858760 5.066110 4.644114 2.673000 3.401445 39 H 6.184530 5.870668 4.631904 2.673275 3.401507 40 H 3.784650 4.022175 2.686877 4.590108 2.148096 41 H 4.899687 7.145389 6.290315 9.774555 6.919997 42 H 7.639167 10.054618 9.629360 13.927625 10.618843 43 H 6.510985 8.775603 8.659553 13.611216 9.864638 44 H 3.387411 5.160546 5.010294 9.858591 6.122772 45 H 2.569728 3.956300 3.547291 8.105652 4.479172 46 H 2.769324 4.791357 4.198139 8.597423 5.102166 47 H 2.685114 4.464706 4.392230 9.448150 5.588237 48 H 3.436938 5.698728 5.407192 10.257786 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070646 9.025595 7.924991 6.718389 27 C 8.702115 9.608982 9.365622 8.151568 7.069281 28 C 10.082216 10.990386 10.724507 9.489493 8.430273 29 C 10.838914 11.846037 11.706388 10.526747 9.386998 30 C 10.316535 11.422571 11.444979 10.360281 9.132839 31 C 8.963040 10.091858 10.173761 9.140332 7.882238 32 H 7.933162 8.371725 8.094756 7.336703 6.840927 33 H 9.088272 10.046490 10.107258 9.217173 8.168644 34 H 5.104770 5.995515 5.839042 4.726576 3.538824 35 H 6.797029 8.065429 8.393811 7.543028 6.170838 36 H 2.929246 4.246308 5.260326 5.271299 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263460 9.056081 8.681112 7.414146 6.432759 42 H 11.915622 12.912002 12.743964 11.543891 10.425598 43 H 11.040883 12.199001 12.304973 11.266945 10.007011 44 H 7.076636 8.228830 8.539772 7.771828 6.543364 45 H 5.409878 6.502999 6.797820 6.086151 4.904892 46 H 6.455277 7.445014 7.325366 6.172362 4.940679 47 H 6.782671 7.941600 8.097427 7.135886 5.821802 48 H 7.837342 8.942439 8.944970 7.838061 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612859 6.429518 7.189280 7.200358 33 H 3.166056 3.689833 4.094496 4.083604 3.606115 34 H 3.200411 3.617335 4.999666 5.880580 5.636091 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.309000 8.318834 9.600986 10.029790 9.215804 37 H 8.331439 9.142355 10.508232 11.151020 10.504481 38 H 10.045933 10.630024 12.013181 12.838802 12.368851 39 H 8.148923 8.191535 9.476912 10.606730 10.581651 40 H 5.904819 6.139060 7.477987 8.484393 8.322675 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129241 5.423524 46 H 3.319631 3.649039 4.727754 5.433458 5.217265 47 H 4.007835 4.724254 5.633809 5.956959 5.404924 48 H 2.671945 3.194770 3.927323 4.236438 3.850209 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108868 4.161424 0.000000 34 H 4.434559 5.024647 4.982092 0.000000 35 H 2.827982 7.126646 4.779802 3.483584 0.000000 36 H 7.861034 8.796517 8.574240 5.230112 5.211526 37 H 9.129066 8.394294 9.261571 5.632547 6.806434 38 H 11.022708 9.124448 10.880935 7.017717 8.931499 39 H 9.437523 7.383170 9.493984 5.012679 8.081803 40 H 7.130653 6.480272 7.591215 2.756582 5.632986 41 H 3.363420 5.278904 4.253263 3.182829 4.521331 42 H 3.383811 7.967548 4.847949 6.933366 6.052491 43 H 2.132504 7.986101 4.103017 6.554082 4.562789 44 H 2.800208 5.158835 2.677558 3.644834 2.561068 45 H 4.099032 4.602619 3.783847 2.559398 3.028844 46 H 4.242156 7.415414 6.259522 2.653526 3.060121 47 H 4.428735 8.596352 6.840298 3.881586 2.514094 48 H 3.069369 7.887896 5.750521 3.754544 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317018 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814970 10.099486 7.351488 5.456574 42 H 11.091055 12.233273 13.909958 11.582860 9.502734 43 H 9.723374 11.145021 13.113413 11.541140 9.239218 44 H 6.056207 7.087205 9.032642 8.286718 6.107771 45 H 4.864767 5.513146 7.318812 6.656009 4.598771 46 H 5.798898 6.885436 8.468967 6.399648 4.061944 47 H 5.351659 6.963039 8.869693 7.555594 5.164585 48 H 6.691885 8.110852 9.929646 8.105715 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490849 6.387156 6.050614 4.763284 4.411686 47 H 4.893546 6.870048 5.983098 4.908915 4.829181 48 H 3.557999 5.131483 4.544758 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298965 0.0724520 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492371761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000013 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1399 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2852 2398. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000182 0.000000821 0.000000289 2 9 0.000000402 0.000001083 0.000000655 3 9 -0.000000327 0.000000403 -0.000000105 4 8 -0.000000117 -0.000000101 -0.000000050 5 7 0.000000685 -0.000000058 0.000000040 6 7 0.000000984 -0.000000599 0.000000643 7 7 0.000000854 -0.000000660 0.000000401 8 7 -0.000000078 -0.000000119 -0.000000077 9 7 -0.000000380 -0.000002198 -0.000001074 10 6 0.000000865 -0.000000833 0.000000215 11 6 0.000001167 0.000000240 0.000000513 12 6 0.000000213 -0.000000172 0.000000377 13 6 0.000000165 0.000000460 0.000000128 14 6 -0.000000251 0.000000506 0.000000269 15 6 -0.000000582 0.000000946 -0.000000042 16 6 -0.000000505 0.000000582 -0.000000119 17 6 -0.000000107 0.000000406 -0.000000019 18 6 -0.000000271 -0.000000167 0.000000031 19 6 -0.000000712 -0.000001607 -0.000001213 20 6 -0.000000208 -0.000000476 -0.000000328 21 6 -0.000000070 -0.000000652 -0.000000298 22 6 0.000000134 -0.000001154 -0.000000575 23 6 -0.000000383 -0.000001357 -0.000000672 24 6 -0.000000540 -0.000001275 -0.000000595 25 6 -0.000000315 -0.000000853 -0.000000590 26 6 -0.000000101 0.000000560 0.000000243 27 6 -0.000000098 0.000000401 -0.000000039 28 6 -0.000000232 0.000000576 0.000000231 29 6 -0.000000068 0.000000975 0.000000305 30 6 0.000000187 0.000001126 0.000000523 31 6 0.000000123 0.000000944 0.000000569 32 1 0.000000964 -0.000001135 0.000000152 33 1 0.000000956 0.000000138 0.000000692 34 1 -0.000000205 -0.000000118 -0.000000237 35 1 -0.000000022 0.000000972 0.000000338 36 1 0.000000014 0.000000310 0.000000078 37 1 0.000000102 -0.000000423 -0.000000149 38 1 -0.000000017 -0.000001157 -0.000000546 39 1 -0.000000711 -0.000001439 -0.000000969 40 1 -0.000000590 -0.000000685 -0.000000598 41 1 -0.000000296 0.000000101 -0.000000171 42 1 -0.000000079 0.000001108 0.000000410 43 1 0.000000262 0.000001419 0.000000737 44 1 0.000000652 0.000000498 0.000000567 45 1 0.000000547 0.000000070 0.000000406 46 1 -0.000000772 0.000000527 -0.000000267 47 1 -0.000000769 0.000001052 -0.000000075 48 1 -0.000000653 0.000001015 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002198 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000802 RMS 0.000000153 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= 2.96D-11 DEPred=-2.08D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.28573228D-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= 2.87415797D-03 Quartic linear search produced a step of -0.71195. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 -0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 0.00000 1.86265 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96772 0.00000 -0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 -0.00000 0.00000 -0.00000 1.91519 A22 1.92451 0.00000 -0.00000 0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 -0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 0.00000 1.91409 A26 1.92795 0.00000 -0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 -0.00000 0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 -0.00000 0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 -0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 -0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14208 A41 2.15741 -0.00000 -0.00000 0.00000 -0.00000 2.15741 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 0.00000 2.11242 A49 2.09403 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 -0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 -0.00000 0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09435 -0.00000 -0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 -0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 -0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 0.00000 2.09943 A63 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 -0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 -0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 -0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 -0.00000 -0.00000 0.00000 0.00000 2.06799 A73 2.07463 -0.00000 -0.00000 0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 -0.00000 0.00000 2.14057 A75 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 -0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 -0.00000 0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 -0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00001 -0.00000 0.00001 1.27170 D6 -0.83569 0.00000 0.00001 -0.00000 0.00001 -0.83568 D7 -2.93455 -0.00000 0.00001 -0.00000 0.00001 -2.93454 D8 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D9 3.11832 0.00000 -0.00000 0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00000 0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 -0.00000 -0.00000 -0.00000 -0.00000 -1.55881 D15 2.58204 -0.00000 -0.00000 -0.00000 -0.00000 2.58204 D16 0.54245 -0.00000 -0.00000 -0.00000 -0.00000 0.54245 D17 1.55322 -0.00000 -0.00000 0.00000 -0.00000 1.55322 D18 -0.58911 -0.00000 -0.00000 0.00000 -0.00000 -0.58912 D19 -2.62870 0.00000 -0.00000 0.00000 -0.00000 -2.62870 D20 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D25 3.13336 -0.00000 0.00000 -0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 -0.00000 0.00000 -0.00745 D27 -3.12023 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 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=-6.080034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926431 6.673794 2 9 0 -1.988850 10.819399 2.821669 3 9 0 2.368151 9.375478 -0.054390 4 8 0 1.084418 8.418274 4.470437 5 7 0 1.125780 11.197759 5.089106 6 7 0 2.143742 10.918692 5.934768 7 7 0 2.701433 12.623949 4.566411 8 7 0 -0.492434 7.381503 6.490008 9 7 0 3.769465 4.254659 11.989874 10 6 0 3.060362 11.797189 5.582696 11 6 0 1.479447 12.213723 4.284223 12 6 0 -0.101777 10.427965 5.116086 13 6 0 -0.055049 9.191347 4.179925 14 6 0 -1.351269 8.339414 4.374021 15 6 0 -1.369233 7.118140 3.444041 16 6 0 -1.478481 7.879643 5.803462 17 6 0 -2.193904 7.228566 8.034224 18 6 0 -0.874597 7.012628 7.765503 19 6 0 2.985452 4.722411 11.278443 20 6 0 0.120966 6.429658 8.682225 21 6 0 -0.114478 6.371217 10.060156 22 6 0 0.818236 5.809909 10.914099 23 6 0 2.013890 5.301707 10.397127 24 6 0 2.264375 5.361673 9.023630 25 6 0 1.322401 5.922158 8.177884 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179240 9.294621 1.966535 28 6 0 1.283833 9.733945 0.658680 29 6 0 0.321194 10.524500 0.058038 30 6 0 -0.790605 10.885539 0.808424 31 6 0 -0.892529 10.445719 2.114776 32 1 0 4.019155 11.848626 6.079457 33 1 0 0.823863 12.619188 3.527245 34 1 0 0.912126 7.972867 5.323130 35 1 0 -2.207681 8.975052 4.140853 36 1 0 -2.744175 7.002746 8.934827 37 1 0 -1.027551 6.781978 10.475304 38 1 0 0.628907 5.770719 11.980350 39 1 0 3.191607 4.967443 8.624416 40 1 0 1.511115 5.963263 7.112424 41 1 0 1.954123 8.677045 2.399300 42 1 0 0.441632 10.846928 -0.968926 43 1 0 -1.578959 11.502564 0.394466 44 1 0 -0.929814 11.080976 4.841720 45 1 0 -0.239753 10.104716 6.147103 46 1 0 -0.487252 6.499175 3.616930 47 1 0 -2.260346 6.514496 3.627478 48 1 0 -1.377479 7.428143 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482235 3.871092 5.596405 2.847806 0.000000 6 N 5.977738 5.174898 6.188852 3.085210 1.352505 7 N 7.665844 5.319707 5.658219 4.506844 2.188586 8 N 2.551354 5.245485 7.415392 2.764060 4.375495 9 N 9.341984 12.661359 13.162476 9.004838 10.139838 10 C 7.255111 5.837284 6.174187 4.069219 2.084599 11 C 6.630302 4.014011 5.260133 3.820492 1.343540 12 C 4.117952 2.996433 5.825985 2.421318 1.449209 13 C 4.045218 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849319 15 C 3.697727 3.804023 5.594876 2.960446 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278128 17 C 1.718370 6.332997 9.531382 4.986319 5.953865 18 C 2.540022 6.338340 8.789152 4.083018 5.355365 19 C 8.187359 11.551362 12.266425 7.976357 9.148574 20 C 3.984786 7.620189 9.489792 4.756259 6.054333 21 C 4.699643 8.700304 10.839422 6.072294 7.038827 22 C 6.072252 9.922810 11.637151 6.956666 7.940659 23 C 6.758154 10.190899 11.222982 6.760367 7.982935 24 C 6.291547 9.291987 9.926321 5.609516 7.129991 25 C 4.977345 7.977242 8.988289 4.475756 6.116467 26 C 5.273670 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654524 3.657217 28 C 7.590324 4.070281 1.346371 4.037357 4.668662 29 C 7.836052 3.613990 2.350091 4.948531 5.139288 30 C 6.924171 2.343784 3.605895 4.797233 4.700452 31 C 5.610809 1.356928 4.059894 3.683476 3.672298 32 H 8.043559 6.911485 6.816624 4.792592 3.126666 33 H 6.810131 3.412980 5.072927 4.313372 2.133313 34 H 4.118317 4.772390 5.745002 0.977321 3.240423 35 H 2.847628 2.278102 6.220824 3.355078 4.117229 36 H 2.453610 7.246244 10.609984 6.049183 6.882169 37 H 4.423348 8.706491 11.363604 6.572389 7.290205 38 H 6.768851 10.780689 12.682832 7.975953 8.785721 39 H 7.115209 9.734188 9.768855 5.796898 7.455394 40 H 4.919324 7.364944 7.983793 3.631700 5.625144 41 H 6.569766 4.507229 2.584536 2.261184 3.778254 42 H 8.867651 4.502956 2.590950 5.991511 6.106627 43 H 7.360460 2.554612 4.506179 5.763676 5.426616 44 H 4.183687 2.295776 6.144689 3.359310 2.073718 45 H 3.538508 3.824738 6.766939 2.721897 2.044207 46 H 4.193560 4.642368 5.468550 2.623273 5.181300 47 H 3.433484 4.388078 6.569959 3.939848 5.961138 48 H 4.592868 3.471895 4.882124 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433059 0.000000 9 N 9.149678 11.238039 7.628202 0.000000 10 C 1.317537 1.358380 5.739674 9.921922 0.000000 11 C 2.200613 1.319532 5.666053 11.312292 2.087780 12 C 2.439962 3.603120 3.364701 10.017245 3.477301 13 C 3.301193 4.419312 2.967040 9.999655 4.296971 14 C 4.615595 5.900733 2.476407 10.045315 5.734073 15 C 5.743597 6.938585 3.180574 10.374825 6.788863 16 C 4.730070 6.442857 1.300684 8.885558 5.999750 17 C 6.069589 8.068469 2.302822 7.749391 7.381708 18 C 5.264912 7.383028 1.381667 6.857042 6.568148 19 C 8.225401 10.371419 6.488109 1.157412 9.082931 20 C 5.638401 7.871974 2.467404 5.383559 6.859849 21 C 6.542011 8.786765 3.729542 4.825831 7.718059 22 C 7.256057 9.501090 4.874458 3.505118 8.324573 23 C 7.174958 9.385371 5.086530 2.591370 8.152616 24 C 6.358936 8.532202 4.254285 3.505622 7.340946 25 C 5.538187 7.736825 2.876150 4.827002 6.653683 26 C 4.022533 4.375435 4.426657 11.337053 4.657478 27 C 4.394854 4.490083 5.188095 11.514244 4.783104 28 C 5.475416 5.062813 6.534026 12.829533 5.626630 29 C 6.165471 5.513497 7.204905 13.912951 6.296398 30 C 5.906852 5.416536 6.681884 13.776343 6.201187 31 C 4.902550 4.865363 5.356506 12.553127 5.429391 32 H 2.098305 2.151006 6.362246 9.626199 1.081065 33 H 3.229542 2.145963 6.159866 12.257977 3.146822 34 H 3.250979 5.040516 1.919402 8.150764 4.394056 35 H 5.092225 6.131471 3.316625 10.936888 6.147816 36 H 6.944546 8.963014 3.345285 7.701480 8.241123 37 H 6.912739 9.107632 4.065509 5.629621 8.111781 38 H 8.083650 10.306726 5.830599 3.487353 9.119226 39 H 6.614347 8.679271 4.894440 3.488307 7.477615 40 H 5.132578 7.229368 2.532393 5.639946 6.226952 41 H 4.190522 4.564306 4.939429 10.715973 4.592720 42 H 7.110790 6.237344 8.277521 14.915194 7.119304 43 H 6.700326 6.081478 7.437696 14.683027 6.966192 44 H 3.266166 3.955062 4.073605 10.944310 4.121105 45 H 2.527586 4.182785 2.756324 9.188851 3.751503 46 H 5.641510 6.970085 3.005513 9.657313 6.672238 47 H 6.642027 7.926302 3.474377 10.554390 7.748526 48 H 6.090405 6.952465 4.187074 11.338862 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526381 1.506942 2.481671 17 C 7.239323 4.809229 4.825228 3.916771 4.664981 18 C 6.686720 4.391035 4.274908 3.672836 4.350957 19 C 10.358905 8.947568 8.922163 8.919692 9.277966 20 C 7.392111 5.362223 5.284753 4.937132 5.489378 21 C 8.368804 6.395405 6.521793 6.142930 6.775344 22 C 9.241282 7.469259 7.585898 7.340148 7.892924 23 C 9.242792 7.657935 7.619935 7.538552 7.942944 24 C 8.368314 6.821649 6.596029 6.599900 6.886224 25 C 7.400611 5.630736 5.344964 5.240325 5.575350 26 C 3.313267 2.515617 1.525463 2.537334 2.997961 27 C 3.739379 3.584012 2.536381 3.621034 3.662623 28 C 4.396832 4.719115 3.806072 4.763637 4.651820 29 C 4.696346 5.076620 4.348426 5.118539 5.091743 30 C 4.358713 4.386320 3.844262 4.417078 4.634068 31 C 3.668597 3.103782 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221924 6.638113 7.639217 33 H 1.080374 2.860538 3.598412 4.874905 5.922678 34 H 4.402958 2.664277 1.930553 2.481556 3.076707 35 H 4.909629 2.738040 2.163824 1.091717 2.153292 36 H 8.162192 5.770371 5.884765 4.952556 5.661493 37 H 8.609203 6.547633 6.810478 6.305240 7.047581 38 H 10.073038 8.327182 8.544888 8.268949 8.869987 39 H 8.618431 7.278191 6.937985 7.076282 7.229319 40 H 6.860610 5.149792 4.633891 4.619328 4.804912 41 H 4.035634 3.830584 2.733478 3.865118 3.816590 42 H 5.526370 6.123577 5.431235 6.168404 6.054534 43 H 4.998980 5.062660 4.689748 5.088637 5.344817 44 H 2.720010 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183528 46 H 6.080234 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254439 5.761813 10.288135 6.767202 27 C 4.877259 7.243171 6.561537 10.529916 7.377564 28 C 6.126794 8.530546 7.910203 11.865511 8.754876 29 C 6.576017 8.989351 8.553840 12.909686 9.549054 30 C 5.870178 8.219177 7.962878 12.722580 9.092996 31 C 4.531500 6.861743 6.611895 11.479015 7.764491 32 H 6.786236 7.985497 7.083674 8.881493 7.164879 33 H 5.739794 7.647129 7.230568 11.274423 8.085677 34 H 2.440166 4.189443 3.174842 7.094357 3.780338 35 H 2.120359 4.267170 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774555 6.919997 42 H 7.639167 10.054616 9.629360 13.927626 10.618843 43 H 6.510983 8.775598 8.659552 13.611219 9.864638 44 H 3.387405 5.160529 5.010290 9.858603 6.122775 45 H 2.569725 3.956282 3.547288 8.105665 4.479176 46 H 2.769323 4.791363 4.198134 8.597403 5.102154 47 H 2.685116 4.464719 4.392230 9.448134 5.588230 48 H 3.436938 5.698734 5.407190 10.257770 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070642 9.025597 7.925000 6.718398 27 C 8.702109 9.608977 9.365623 8.151575 7.069290 28 C 10.082210 10.990380 10.724508 9.489500 8.430281 29 C 10.838908 11.846032 11.706389 10.526755 9.387005 30 C 10.316530 11.422568 11.444981 10.360289 9.132846 31 C 8.963035 10.091855 10.173764 9.140341 7.882246 32 H 7.933151 8.371723 8.094783 7.336754 6.840972 33 H 9.088264 10.046488 10.107273 9.217203 8.168671 34 H 5.104764 5.995510 5.839044 4.726586 3.538835 35 H 6.797029 8.065430 8.393813 7.543030 6.170840 36 H 2.929249 4.246310 5.260326 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056076 8.681112 7.414154 6.432767 42 H 11.915616 12.911998 12.743965 11.543898 10.425605 43 H 11.040879 12.198998 12.304976 11.266953 10.007019 44 H 7.076629 8.228828 8.539782 7.771848 6.543383 45 H 5.409870 6.502996 6.797831 6.086175 4.904915 46 H 6.455269 7.445003 7.325348 6.172338 4.940657 47 H 6.782671 7.941596 8.097413 7.135864 5.821781 48 H 7.837338 8.942431 8.944956 7.838043 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612859 6.429517 7.189278 7.200355 33 H 3.166054 3.689830 4.094492 4.083600 3.606110 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308995 8.318832 9.600984 10.029786 9.215798 37 H 8.331428 9.142344 10.508221 11.151009 10.504471 38 H 10.045925 10.630016 12.013172 12.838794 12.368845 39 H 8.148938 8.191549 9.476925 10.606743 10.581664 40 H 5.904835 6.139077 7.478002 8.484407 8.322688 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975772 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649044 4.727761 5.433465 5.217271 47 H 4.007836 4.724255 5.633811 5.956961 5.404926 48 H 2.671945 3.194769 3.927323 4.236442 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024656 4.982097 0.000000 35 H 2.827981 7.126647 4.779801 3.483583 0.000000 36 H 7.861027 8.796494 8.574220 5.230107 5.211526 37 H 9.129056 8.394262 9.261548 5.632536 6.806434 38 H 11.022701 9.124432 10.880924 7.017710 8.931500 39 H 9.437537 7.383246 9.494028 5.012694 8.081806 40 H 7.130667 6.480337 7.591255 2.756605 5.632988 41 H 3.363420 5.278905 4.253262 3.182829 4.521330 42 H 3.383811 7.967545 4.847944 6.933366 6.052489 43 H 2.132504 7.986098 4.103012 6.554082 4.562787 44 H 2.800208 5.158835 2.677560 3.644837 2.561068 45 H 4.099032 4.602618 3.783848 2.559401 3.028848 46 H 4.242161 7.415415 6.259523 2.653516 3.060121 47 H 4.428737 8.596353 6.840297 3.881579 2.514094 48 H 3.069373 7.887894 5.750520 3.754534 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814958 10.099477 7.351502 5.456592 42 H 11.091052 12.233263 13.909950 11.582872 9.502747 43 H 9.723367 11.145011 13.113407 11.541152 9.239230 44 H 6.056185 7.087185 9.032633 8.286747 6.107799 45 H 4.864746 5.513124 7.318803 6.656041 4.598806 46 H 5.798906 6.885433 8.468958 6.399619 4.061915 47 H 5.351675 6.963048 8.869693 7.555565 5.164555 48 H 6.691894 8.110853 9.929641 8.105693 5.719918 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514111 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490852 6.387164 6.050621 4.763284 4.411684 47 H 4.893546 6.870050 5.983100 4.908914 4.829181 48 H 3.557995 5.131486 4.544764 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492596773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000012 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000007 0.000009 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2433 611. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000713 0.000000264 2 9 0.000000325 0.000001123 0.000000689 3 9 -0.000000374 0.000000406 -0.000000074 4 8 -0.000000111 -0.000000056 -0.000000122 5 7 0.000000437 -0.000000103 0.000000141 6 7 0.000001173 -0.000000780 0.000000641 7 7 0.000000734 -0.000000820 0.000000598 8 7 -0.000000161 0.000000040 -0.000000087 9 7 -0.000000381 -0.000002159 -0.000001066 10 6 0.000000910 -0.000000570 0.000000041 11 6 0.000001391 0.000000363 0.000000354 12 6 0.000000235 -0.000000046 0.000000379 13 6 0.000000078 0.000000285 0.000000183 14 6 -0.000000183 0.000000648 0.000000176 15 6 -0.000000626 0.000000867 -0.000000047 16 6 -0.000000218 0.000000463 0.000000062 17 6 -0.000000086 0.000000293 0.000000044 18 6 -0.000000186 -0.000000073 -0.000000125 19 6 -0.000000671 -0.000001643 -0.000001195 20 6 -0.000000233 -0.000000506 -0.000000340 21 6 -0.000000072 -0.000000654 -0.000000290 22 6 0.000000005 -0.000001101 -0.000000563 23 6 -0.000000290 -0.000001384 -0.000000672 24 6 -0.000000531 -0.000001236 -0.000000652 25 6 -0.000000402 -0.000000825 -0.000000593 26 6 -0.000000045 0.000000579 0.000000242 27 6 -0.000000119 0.000000366 -0.000000017 28 6 -0.000000236 0.000000607 0.000000101 29 6 -0.000000051 0.000000957 0.000000388 30 6 0.000000181 0.000001126 0.000000549 31 6 0.000000179 0.000000959 0.000000397 32 1 0.000000936 -0.000001192 0.000000167 33 1 0.000000932 0.000000138 0.000000719 34 1 -0.000000185 -0.000000136 -0.000000156 35 1 -0.000000019 0.000000970 0.000000367 36 1 -0.000000032 0.000000268 0.000000083 37 1 0.000000086 -0.000000460 -0.000000153 38 1 -0.000000033 -0.000001181 -0.000000534 39 1 -0.000000684 -0.000001400 -0.000000969 40 1 -0.000000566 -0.000000667 -0.000000594 41 1 -0.000000296 0.000000075 -0.000000146 42 1 -0.000000066 0.000001110 0.000000413 43 1 0.000000277 0.000001433 0.000000749 44 1 0.000000661 0.000000508 0.000000582 45 1 0.000000536 0.000000050 0.000000399 46 1 -0.000000780 0.000000555 -0.000000269 47 1 -0.000000769 0.000001061 -0.000000062 48 1 -0.000000660 0.000001027 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002159 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000093 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= -2.73D-12 DEPred=-6.08D-11 R= 4.49D-02 Trust test= 4.49D-02 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.57952552D-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= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.017709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926438 6.673792 2 9 0 -1.988853 10.819391 2.821669 3 9 0 2.368161 9.375499 -0.054386 4 8 0 1.084419 8.418270 4.470435 5 7 0 1.125771 11.197755 5.089111 6 7 0 2.143732 10.918690 5.934776 7 7 0 2.701417 12.623956 4.566427 8 7 0 -0.492435 7.381490 6.490001 9 7 0 3.769467 4.254664 11.989873 10 6 0 3.060348 11.797194 5.582709 11 6 0 1.479434 12.213725 4.284234 12 6 0 -0.101784 10.427956 5.116087 13 6 0 -0.055049 9.191341 4.179923 14 6 0 -1.351268 8.339402 4.374014 15 6 0 -1.369223 7.118130 3.444034 16 6 0 -1.478481 7.879634 5.803455 17 6 0 -2.193900 7.228577 8.034224 18 6 0 -0.874596 7.012627 7.765499 19 6 0 2.985453 4.722414 11.278441 20 6 0 0.120967 6.429656 8.682222 21 6 0 -0.114455 6.371263 10.060158 22 6 0 0.818259 5.809956 10.914102 23 6 0 2.013890 5.301708 10.397125 24 6 0 2.264353 5.361625 9.023621 25 6 0 1.322380 5.922110 8.177875 26 6 0 0.070074 9.649266 2.730204 27 6 0 1.179244 9.294628 1.966536 28 6 0 1.283839 9.733959 0.658683 29 6 0 0.321199 10.524514 0.058043 30 6 0 -0.790603 10.885545 0.808428 31 6 0 -0.892529 10.445718 2.114777 32 1 0 4.019140 11.848633 6.079473 33 1 0 0.823850 12.619189 3.527256 34 1 0 0.912125 7.972858 5.323124 35 1 0 -2.207681 8.975039 4.140843 36 1 0 -2.744168 7.002766 8.934831 37 1 0 -1.027511 6.782061 10.475309 38 1 0 0.628949 5.770804 11.980357 39 1 0 3.191568 4.967359 8.624404 40 1 0 1.511077 5.963179 7.112410 41 1 0 1.954129 8.677052 2.399300 42 1 0 0.441639 10.846948 -0.968920 43 1 0 -1.578957 11.502570 0.394470 44 1 0 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6.332987 9.531384 4.986315 5.953846 18 C 2.540022 6.338334 8.789155 4.083016 5.355354 19 C 8.187359 11.551357 12.266426 7.976354 9.148567 20 C 3.984786 7.620183 9.489794 4.756257 6.054325 21 C 4.699645 8.700284 10.839411 6.072277 7.038786 22 C 6.072254 9.922791 11.637140 6.956651 7.940621 23 C 6.758154 10.190894 11.222984 6.760365 7.982928 24 C 6.291546 9.291996 9.926337 5.609530 7.130018 25 C 4.977344 7.977253 8.988307 4.475773 6.116498 26 C 5.273665 2.369966 3.620787 2.360646 3.012765 27 C 6.427591 3.618425 2.346101 2.654526 3.657216 28 C 7.590324 4.070281 1.346371 4.037358 4.668659 29 C 7.836050 3.613990 2.350091 4.948532 5.139284 30 C 6.924166 2.343784 3.605895 4.797234 4.700448 31 C 5.610802 1.356928 4.059894 3.683476 3.672296 32 H 8.043541 6.911483 6.816622 4.792596 3.126666 33 H 6.810112 3.412978 5.072926 4.313375 2.133313 34 H 4.118314 4.772389 5.745003 0.977321 3.240427 35 H 2.847627 2.278100 6.220823 3.355078 4.117230 36 H 2.453611 7.246232 10.609986 6.049179 6.882145 37 H 4.423351 8.706458 11.363581 6.572362 7.290137 38 H 6.768854 10.780663 12.682812 7.975930 8.785665 39 H 7.115207 9.734207 9.768884 5.796924 7.455445 40 H 4.919320 7.364969 7.983827 3.631741 5.625210 41 H 6.569767 4.507229 2.584536 2.261186 3.778254 42 H 8.867650 4.502956 2.590950 5.991512 6.106622 43 H 7.360453 2.554612 4.506179 5.763677 5.426612 44 H 4.183666 2.295774 6.144687 3.359310 2.073718 45 H 3.538487 3.824737 6.766938 2.721897 2.044207 46 H 4.193571 4.642372 5.468560 2.623272 5.181301 47 H 3.433503 4.388081 6.569965 3.939847 5.961138 48 H 4.592879 3.471901 4.882128 3.367056 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446284 6.433061 0.000000 9 N 9.149670 11.238031 7.628201 0.000000 10 C 1.317537 1.358380 5.739677 9.921913 0.000000 11 C 2.200613 1.319532 5.666055 11.312285 2.087780 12 C 2.439962 3.603120 3.364700 10.017238 3.477301 13 C 3.301194 4.419314 2.967040 9.999651 4.296973 14 C 4.615596 5.900735 2.476407 10.045313 5.734075 15 C 5.743597 6.938588 3.180571 10.374822 6.788864 16 C 4.730068 6.442855 1.300684 8.885557 5.999748 17 C 6.069569 8.068448 2.302822 7.749391 7.381687 18 C 5.264901 7.383017 1.381667 6.857041 6.568138 19 C 8.225393 10.371412 6.488108 1.157412 9.082923 20 C 5.638392 7.871966 2.467404 5.383558 6.859840 21 C 6.541963 8.786717 3.729538 4.825830 7.718009 22 C 7.256013 9.501045 4.874455 3.505117 8.324526 23 C 7.174950 9.385364 5.086529 2.591370 8.152608 24 C 6.358969 8.532236 4.254288 3.505621 7.340983 25 C 5.538223 7.736862 2.876154 4.827001 6.653723 26 C 4.022533 4.375437 4.426658 11.337050 4.657479 27 C 4.394854 4.490085 5.188096 11.514243 4.783105 28 C 5.475414 5.062812 6.534028 12.829531 5.626629 29 C 6.165468 5.513494 7.204907 13.912949 6.296395 30 C 5.906849 5.416533 6.681884 13.776340 6.201184 31 C 4.902548 4.865363 5.356506 12.553122 5.429390 32 H 2.098305 2.151006 6.362249 9.626190 1.081065 33 H 3.229542 2.145963 6.159867 12.257970 3.146822 34 H 3.250984 5.040522 1.919402 8.150761 4.394063 35 H 5.092227 6.131472 3.316626 10.936887 6.147818 36 H 6.944520 8.962986 3.345285 7.701480 8.241096 37 H 6.912664 9.107553 4.065502 5.629621 8.111700 38 H 8.083585 10.306657 5.830594 3.487353 9.119155 39 H 6.614408 8.679338 4.894444 3.488307 7.477685 40 H 5.132656 7.229446 2.532401 5.639946 6.227034 41 H 4.190522 4.564310 4.939432 10.715972 4.592722 42 H 7.110786 6.237340 8.277523 14.915192 7.119300 43 H 6.700322 6.081474 7.437696 14.683022 6.966188 44 H 3.266166 3.955061 4.073603 10.944303 4.121105 45 H 2.527586 4.182785 2.756324 9.188843 3.751503 46 H 5.641510 6.970089 3.005508 9.657308 6.672240 47 H 6.642028 7.926304 3.474375 10.554390 7.748528 48 H 6.090404 6.952467 4.187071 11.338857 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799095 2.544393 1.563219 0.000000 15 C 5.897956 3.918815 2.562575 1.535152 0.000000 16 C 5.462751 2.976864 2.526379 1.506942 2.481672 17 C 7.239303 4.809210 4.825221 3.916772 4.664990 18 C 6.686710 4.391025 4.274904 3.672835 4.350959 19 C 10.358899 8.947561 8.922159 8.919690 9.277963 20 C 7.392103 5.362214 5.284750 4.937131 5.489379 21 C 8.368761 6.395371 6.521774 6.142924 6.775349 22 C 9.241243 7.469229 7.585882 7.340143 7.892928 23 C 9.242785 7.657928 7.619931 7.538550 7.942942 24 C 8.368343 6.821667 6.596041 6.599903 6.886217 25 C 7.400644 5.630758 5.344979 5.240329 5.575342 26 C 3.313269 2.515617 1.525463 2.537335 2.997963 27 C 3.739381 3.584011 2.536382 3.621036 3.662627 28 C 4.396831 4.719113 3.806072 4.763640 4.651826 29 C 4.696343 5.076618 4.348426 5.118541 5.091750 30 C 4.358710 4.386318 3.844262 4.417080 4.634074 31 C 3.668597 3.103781 2.557277 3.122685 3.614832 32 H 3.131498 4.464129 5.221926 6.638115 7.639219 33 H 1.080373 2.860539 3.598414 4.874906 5.922681 34 H 4.402964 2.664279 1.930553 2.481554 3.076701 35 H 4.909630 2.738041 2.163825 1.091717 2.153292 36 H 8.162167 5.770349 5.884758 4.952557 5.661505 37 H 8.609132 6.547578 6.810447 6.305230 7.047591 38 H 10.072978 8.327139 8.544864 8.268943 8.869994 39 H 8.618487 7.278227 6.938008 7.076288 7.229306 40 H 6.860679 5.149841 4.633925 4.619336 4.804896 41 H 4.035637 3.830584 2.733479 3.865119 3.816592 42 H 5.526366 6.123574 5.431235 6.168406 6.054541 43 H 4.998975 5.062657 4.689747 5.088638 5.344824 44 H 2.720011 1.089653 2.184922 2.812921 4.225004 45 H 3.297557 1.089277 2.176729 2.737806 4.183527 46 H 6.080239 4.222730 2.784162 2.169376 1.091283 47 H 6.848255 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717549 3.027125 2.500925 3.716496 1.399122 22 C 5.973047 4.402191 3.771721 2.451983 2.418994 23 C 6.320139 5.196308 4.265683 1.433957 2.792189 24 C 5.542440 4.933602 3.763201 2.452099 2.418956 25 C 4.161080 3.753893 2.487164 3.717337 1.398343 26 C 3.869690 6.254434 5.761811 10.288132 6.767200 27 C 4.877260 7.243170 6.561537 10.529915 7.377565 28 C 6.126795 8.530546 7.910204 11.865510 8.754877 29 C 6.576018 8.989349 8.553839 12.909684 9.549053 30 C 5.870177 8.219172 7.962876 12.722577 9.092994 31 C 4.531499 6.861736 6.611891 11.479011 7.764487 32 H 6.786235 7.985476 7.083664 8.881485 7.164871 33 H 5.739791 7.647109 7.230558 11.274416 8.085669 34 H 2.440165 4.189440 3.174840 7.094355 3.780336 35 H 2.120360 4.267170 4.332010 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820192 2.742031 2.723897 4.581599 2.158321 38 H 6.858756 5.066117 4.644115 2.672999 3.401445 39 H 6.184534 5.870663 4.631904 2.673274 3.401507 40 H 3.784655 4.022166 2.686875 4.590108 2.148096 41 H 4.899690 7.145389 6.290317 9.774556 6.919999 42 H 7.639168 10.054614 9.629359 13.927625 10.618843 43 H 6.510982 8.775592 8.659548 13.611215 9.864635 44 H 3.387399 5.160509 5.010279 9.858595 6.122766 45 H 2.569720 3.956260 3.547276 8.105657 4.479166 46 H 2.769324 4.791372 4.198136 8.597399 5.102154 47 H 2.685119 4.464735 4.392236 9.448134 5.588234 48 H 3.436939 5.698743 5.407191 10.257766 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031662 9.070627 9.025595 7.925013 6.718413 27 C 8.702095 9.608964 9.365622 8.151590 7.069307 28 C 10.082197 10.990368 10.724508 9.489515 8.430298 29 C 10.838893 11.846018 11.706388 10.526769 9.387020 30 C 10.316513 11.422552 11.444979 10.360301 9.132860 31 C 8.963017 10.091839 10.173761 9.140352 7.882259 32 H 7.933099 8.371673 8.094775 7.336795 6.841014 33 H 9.088224 10.046452 10.107267 9.217229 8.168700 34 H 5.104749 5.995498 5.839042 4.726599 3.538852 35 H 6.797025 8.065426 8.393813 7.543034 6.170845 36 H 2.929257 4.246315 5.260325 5.271291 4.275233 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263441 9.056064 8.681113 7.414171 6.432786 42 H 11.915602 12.911984 12.743964 11.543913 10.425621 43 H 11.040861 12.198982 12.304972 11.266964 10.007031 44 H 7.076595 8.228798 8.539775 7.771865 6.543402 45 H 5.409833 6.502964 6.797823 6.086192 4.904937 46 H 6.455275 7.445007 7.325344 6.172327 4.940646 47 H 6.782688 7.941610 8.097414 7.135852 5.821768 48 H 7.837341 8.942433 8.944953 7.838036 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612860 6.429516 7.189275 7.200352 33 H 3.166056 3.689832 4.094491 4.083597 3.606107 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762725 4.037451 4.989199 5.046322 4.094281 36 H 7.308989 8.318830 9.600984 10.029783 9.215792 37 H 8.331399 9.142318 10.508196 11.150982 10.504442 38 H 10.045902 10.629995 12.013151 12.838771 12.368820 39 H 8.148962 8.191576 9.476952 10.606768 10.581687 40 H 5.904867 6.139112 7.478035 8.484438 8.322716 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975769 4.040425 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319640 3.649051 4.727770 5.433475 5.217280 47 H 4.007837 4.724258 5.633816 5.956967 5.404931 48 H 2.671946 3.194770 3.927328 4.236449 3.850222 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434558 5.024663 4.982101 0.000000 35 H 2.827979 7.126649 4.779801 3.483582 0.000000 36 H 7.861019 8.796467 8.574196 5.230104 5.211526 37 H 9.129025 8.394177 9.261482 5.632512 6.806424 38 H 11.022676 9.124354 10.880868 7.017691 8.931493 39 H 9.437559 7.383325 9.494078 5.012717 8.081813 40 H 7.130695 6.480425 7.591316 2.756646 5.632998 41 H 3.363420 5.278908 4.253264 3.182830 4.521330 42 H 3.383811 7.967541 4.847939 6.933366 6.052488 43 H 2.132504 7.986094 4.103007 6.554082 4.562786 44 H 2.800207 5.158834 2.677560 3.644838 2.561069 45 H 4.099031 4.602618 3.783848 2.559403 3.028851 46 H 4.242167 7.415417 6.259528 2.653509 3.060122 47 H 4.428740 8.596355 6.840299 3.881575 2.514093 48 H 3.069379 7.887895 5.750524 3.754527 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317044 0.000000 38 H 4.708596 2.455946 0.000000 39 H 6.282692 4.951729 4.298252 0.000000 40 H 4.744372 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814935 10.099457 7.351530 5.456630 42 H 11.091050 12.233236 13.909928 11.582898 9.502778 43 H 9.723359 11.144981 13.113381 11.541174 9.239257 44 H 6.056162 7.087130 9.032590 8.286780 6.107842 45 H 4.864721 5.513064 7.318757 6.656076 4.598856 46 H 5.798918 6.885444 8.468966 6.399602 4.061892 47 H 5.351695 6.963075 8.869713 7.555544 5.164526 48 H 6.691905 8.110859 9.929645 8.105682 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478995 5.974883 4.514108 0.000000 45 H 4.571363 7.187003 6.069618 1.770110 0.000000 46 H 3.490858 6.387175 6.050629 4.763284 4.411683 47 H 4.893548 6.870057 5.983106 4.908914 4.829181 48 H 3.557994 5.131494 4.544774 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4496260471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000026 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1364 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2274 2144. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000099 0.000000713 0.000000312 2 9 0.000000283 0.000001148 0.000000621 3 9 -0.000000401 0.000000395 -0.000000082 4 8 -0.000000180 0.000000065 -0.000000212 5 7 0.000000748 -0.000000323 0.000000756 6 7 0.000000314 -0.000000406 -0.000000307 7 7 0.000001497 -0.000000177 0.000000410 8 7 -0.000000279 0.000000073 -0.000000319 9 7 -0.000000552 -0.000002115 -0.000001196 10 6 0.000000977 -0.000000919 0.000000424 11 6 0.000000421 -0.000000776 0.000000688 12 6 0.000000974 0.000000617 0.000000352 13 6 -0.000000104 0.000000286 0.000000158 14 6 -0.000000101 0.000000715 0.000000064 15 6 -0.000000696 0.000000743 -0.000000082 16 6 0.000000065 0.000000427 0.000000253 17 6 -0.000000014 0.000000235 0.000000075 18 6 -0.000000200 -0.000000026 -0.000000002 19 6 -0.000000238 -0.000001838 -0.000000853 20 6 -0.000000248 -0.000000522 -0.000000429 21 6 -0.000000061 -0.000000673 -0.000000328 22 6 -0.000000315 -0.000001076 -0.000000567 23 6 -0.000000330 -0.000001374 -0.000000761 24 6 -0.000000512 -0.000001106 -0.000000882 25 6 -0.000000497 -0.000000729 -0.000000526 26 6 0.000000222 0.000000534 0.000000212 27 6 -0.000000287 0.000000375 0.000000171 28 6 -0.000000213 0.000000563 0.000000099 29 6 0.000000033 0.000000951 0.000000335 30 6 0.000000064 0.000001166 0.000000508 31 6 0.000000210 0.000000894 0.000000534 32 1 0.000001102 -0.000001138 0.000000197 33 1 0.000000929 0.000000311 0.000000594 34 1 -0.000000104 -0.000000201 -0.000000032 35 1 -0.000000019 0.000000920 0.000000409 36 1 -0.000000067 0.000000230 0.000000083 37 1 0.000000031 -0.000000518 -0.000000143 38 1 -0.000000074 -0.000001273 -0.000000517 39 1 -0.000000627 -0.000001341 -0.000000954 40 1 -0.000000492 -0.000000586 -0.000000621 41 1 -0.000000320 0.000000087 -0.000000146 42 1 -0.000000065 0.000001100 0.000000376 43 1 0.000000245 0.000001451 0.000000730 44 1 0.000000652 0.000000409 0.000000626 45 1 0.000000528 0.000000036 0.000000270 46 1 -0.000000779 0.000000593 -0.000000250 47 1 -0.000000774 0.000001056 -0.000000057 48 1 -0.000000647 0.000001023 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000093 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= 1.27D-11 DEPred=-3.02D-11 R=-4.22D-01 Trust test=-4.22D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.14222604D-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= 2.87415803D-03 Quartic linear search produced a step of -0.67661. Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 0.00000 -0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.12677 -0.00000 -0.00000 0.00000 -0.00000 -3.12677 D102 0.01497 -0.00000 -0.00000 0.00000 -0.00000 0.01497 D103 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D105 -0.01156 0.00000 0.00000 -0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 -0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 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 0.000019 0.000004 NO Predicted change in Energy=-1.664736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926433 6.673793 2 9 0 -1.988853 10.819394 2.821667 3 9 0 2.368159 9.375488 -0.054385 4 8 0 1.084416 8.418270 4.470436 5 7 0 1.125776 11.197754 5.089110 6 7 0 2.143737 10.918686 5.934774 7 7 0 2.701430 12.623945 4.566420 8 7 0 -0.492436 7.381496 6.490004 9 7 0 3.769471 4.254668 11.989871 10 6 0 3.060357 11.797184 5.582705 11 6 0 1.479445 12.213720 4.284229 12 6 0 -0.101781 10.427960 5.116086 13 6 0 -0.055051 9.191343 4.179924 14 6 0 -1.351272 8.339409 4.374018 15 6 0 -1.369236 7.118137 3.444036 16 6 0 -1.478483 7.879638 5.803459 17 6 0 -2.193902 7.228571 8.034225 18 6 0 -0.874597 7.012628 7.765501 19 6 0 2.985457 4.722418 11.278440 20 6 0 0.120966 6.429659 8.682223 21 6 0 -0.114470 6.371232 10.060156 22 6 0 0.818245 5.809926 10.914099 23 6 0 2.013893 5.301712 10.397125 24 6 0 2.264370 5.361663 9.023625 25 6 0 1.322396 5.922147 8.177879 26 6 0 0.070073 9.649266 2.730204 27 6 0 1.179242 9.294623 1.966537 28 6 0 1.283838 9.733951 0.658683 29 6 0 0.321199 10.524506 0.058041 30 6 0 -0.790602 10.885541 0.808425 31 6 0 -0.892529 10.445718 2.114775 32 1 0 4.019149 11.848620 6.079468 33 1 0 0.823862 12.619185 3.527250 34 1 0 0.912123 7.972862 5.323128 35 1 0 -2.207683 8.975049 4.140851 36 1 0 -2.744172 7.002756 8.934830 37 1 0 -1.027538 6.782003 10.475305 38 1 0 0.628923 5.770748 11.980351 39 1 0 3.191598 4.967423 8.624410 40 1 0 1.511104 5.963241 7.112418 41 1 0 1.954125 8.677047 2.399302 42 1 0 0.441640 10.846937 -0.968922 43 1 0 -1.578956 11.502566 0.394466 44 1 0 -0.929817 11.080970 4.841720 45 1 0 -0.239759 10.104710 6.147102 46 1 0 -0.487254 6.499172 3.616922 47 1 0 -2.260349 6.514492 3.627474 48 1 0 -1.377485 7.428142 2.397802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918005 0.000000 3 F 8.714985 5.416649 0.000000 4 O 4.647684 4.234244 4.799820 0.000000 5 N 5.482227 3.871094 5.596401 2.847807 0.000000 6 N 5.977729 5.174901 6.188849 3.085211 1.352506 7 N 7.665836 5.319710 5.658214 4.506845 2.188586 8 N 2.551354 5.245484 7.415392 2.764058 4.375493 9 N 9.341984 12.661354 13.162469 9.004833 10.139826 10 C 7.255102 5.837287 6.174183 4.069220 2.084599 11 C 6.630295 4.014015 5.260128 3.820492 1.343540 12 C 4.117945 2.996434 5.825983 2.421318 1.449209 13 C 4.045216 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994433 5.875235 2.438871 3.849319 15 C 3.697731 3.804020 5.594882 2.960448 5.057136 16 C 1.734535 4.218261 7.165791 2.938627 4.278126 17 C 1.718370 6.332994 9.531383 4.986316 5.953855 18 C 2.540022 6.338338 8.789152 4.083016 5.355357 19 C 8.187359 11.551359 12.266419 7.976352 9.148563 20 C 3.984786 7.620186 9.489790 4.756255 6.054325 21 C 4.699644 8.700298 10.839416 6.072287 7.038809 22 C 6.072253 9.922803 11.637143 6.956658 7.940640 23 C 6.758154 10.190896 11.222977 6.760363 7.982925 24 C 6.291547 9.291987 9.926320 5.609516 7.129991 25 C 4.977345 7.977244 8.988291 4.475757 6.116469 26 C 5.273669 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654524 3.657216 28 C 7.590326 4.070281 1.346371 4.037356 4.668660 29 C 7.836054 3.613990 2.350091 4.948531 5.139286 30 C 6.924171 2.343784 3.605895 4.797233 4.700451 31 C 5.610809 1.356928 4.059894 3.683476 3.672299 32 H 8.043550 6.911488 6.816620 4.792593 3.126666 33 H 6.810125 3.412984 5.072922 4.313372 2.133313 34 H 4.118316 4.772391 5.745002 0.977321 3.240423 35 H 2.847627 2.278101 6.220827 3.355078 4.117228 36 H 2.453610 7.246241 10.609985 6.049180 6.882156 37 H 4.423349 8.706482 11.363595 6.572380 7.290180 38 H 6.768852 10.780681 12.682822 7.975943 8.785697 39 H 7.115208 9.734190 9.768857 5.796901 7.455400 40 H 4.919323 7.364949 7.983799 3.631708 5.625156 41 H 6.569767 4.507229 2.584536 2.261184 3.778252 42 H 8.867653 4.502956 2.590950 5.991511 6.106625 43 H 7.360460 2.554612 4.506179 5.763676 5.426616 44 H 4.183681 2.295777 6.144686 3.359310 2.073718 45 H 3.538498 3.824739 6.766938 2.721898 2.044207 46 H 4.193566 4.642364 5.468553 2.623274 5.181301 47 H 3.433490 4.388077 6.569967 3.939848 5.961138 48 H 4.592870 3.471890 4.882134 3.367064 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446279 6.433057 0.000000 9 N 9.149663 11.238022 7.628201 0.000000 10 C 1.317537 1.358380 5.739672 9.921904 0.000000 11 C 2.200613 1.319532 5.666052 11.312279 2.087780 12 C 2.439962 3.603120 3.364700 10.017238 3.477301 13 C 3.301194 4.419312 2.967039 9.999650 4.296972 14 C 4.615595 5.900733 2.476407 10.045314 5.734073 15 C 5.743599 6.938587 3.180575 10.374829 6.788864 16 C 4.730067 6.442855 1.300684 8.885557 5.999748 17 C 6.069576 8.068457 2.302822 7.749391 7.381695 18 C 5.264902 7.383019 1.381667 6.857042 6.568139 19 C 8.225387 10.371403 6.488109 1.157412 9.082914 20 C 5.638390 7.871964 2.467404 5.383559 6.859837 21 C 6.541988 8.786742 3.729541 4.825830 7.718034 22 C 7.256034 9.501066 4.874457 3.505117 8.324547 23 C 7.174945 9.385357 5.086529 2.591370 8.152600 24 C 6.358935 8.532200 4.254285 3.505622 7.340945 25 C 5.538188 7.736826 2.876150 4.827001 6.653684 26 C 4.022533 4.375436 4.426657 11.337048 4.657479 27 C 4.394853 4.490081 5.188094 11.514238 4.783103 28 C 5.475414 5.062810 6.534026 12.829526 5.626628 29 C 6.165470 5.513495 7.204906 13.912945 6.296396 30 C 5.906852 5.416536 6.681884 13.776338 6.201187 31 C 4.902551 4.865365 5.356506 12.553122 5.429393 32 H 2.098305 2.151006 6.362243 9.626178 1.081065 33 H 3.229542 2.145963 6.159865 12.257965 3.146822 34 H 3.250978 5.040515 1.919401 8.150759 4.394056 35 H 5.092223 6.131471 3.316625 10.936886 6.147815 36 H 6.944530 8.962998 3.345285 7.701481 8.241106 37 H 6.912709 9.107602 4.065507 5.629621 8.111749 38 H 8.083621 10.306695 5.830597 3.487353 9.119193 39 H 6.614354 8.679279 4.894440 3.488307 7.477622 40 H 5.132592 7.229382 2.532394 5.639946 6.226966 41 H 4.190520 4.564304 4.939429 10.715966 4.592718 42 H 7.110788 6.237341 8.277522 14.915187 7.119302 43 H 6.700326 6.081479 7.437696 14.683021 6.966192 44 H 3.266166 3.955062 4.073604 10.944304 4.121105 45 H 2.527586 4.182785 2.756323 9.188844 3.751503 46 H 5.641512 6.970086 3.005516 9.657318 6.672239 47 H 6.642027 7.926303 3.474376 10.554393 7.748527 48 H 6.090408 6.952468 4.187076 11.338866 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799094 2.544393 1.563218 0.000000 15 C 5.897954 3.918816 2.562576 1.535153 0.000000 16 C 5.462752 2.976867 2.526380 1.506942 2.481672 17 C 7.239313 4.809220 4.825225 3.916772 4.664987 18 C 6.686713 4.391029 4.274905 3.672836 4.350960 19 C 10.358893 8.947561 8.922158 8.919690 9.277969 20 C 7.392103 5.362217 5.284750 4.937131 5.489382 21 C 8.368785 6.395392 6.521785 6.142928 6.775348 22 C 9.241262 7.469246 7.585890 7.340146 7.892929 23 C 9.242780 7.657929 7.619931 7.538551 7.942947 24 C 8.368313 6.821650 6.596029 6.599900 6.886226 25 C 7.400613 5.630738 5.344965 5.240326 5.575352 26 C 3.313268 2.515617 1.525463 2.537335 2.997962 27 C 3.739377 3.584011 2.536381 3.621036 3.662627 28 C 4.396828 4.719113 3.806072 4.763640 4.651825 29 C 4.696343 5.076618 4.348426 5.118542 5.091747 30 C 4.358713 4.386319 3.844262 4.417080 4.634069 31 C 3.668599 3.103782 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221925 6.638113 7.639219 33 H 1.080373 2.860539 3.598413 4.874906 5.922680 34 H 4.402958 2.664277 1.930553 2.481557 3.076710 35 H 4.909629 2.738039 2.163824 1.091717 2.153292 36 H 8.162179 5.770360 5.884761 4.952557 5.661500 37 H 8.609177 6.547615 6.810468 6.305237 7.047587 38 H 10.073012 8.327166 8.544878 8.268947 8.869992 39 H 8.618437 7.278197 6.937988 7.076283 7.229319 40 H 6.860623 5.149802 4.633897 4.619330 4.804911 41 H 4.035632 3.830582 2.733478 3.865120 3.816596 42 H 5.526367 6.123575 5.431235 6.168407 6.054538 43 H 4.998980 5.062659 4.689748 5.088638 5.344818 44 H 2.720011 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737805 4.183527 46 H 6.080235 4.222731 2.784161 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834372 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716496 1.399122 22 C 5.973048 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254437 5.761811 10.288130 6.767200 27 C 4.877260 7.243170 6.561535 10.529910 7.377562 28 C 6.126795 8.530546 7.910203 11.865505 8.754874 29 C 6.576018 8.989351 8.553839 12.909680 9.549052 30 C 5.870179 8.219176 7.962877 12.722575 9.092994 31 C 4.531500 6.861741 6.611893 11.479010 7.764488 32 H 6.786233 7.985483 7.083663 8.881474 7.164866 33 H 5.739794 7.647120 7.230562 11.274412 8.085670 34 H 2.440166 4.189440 3.174840 7.094353 3.780335 35 H 2.120359 4.267169 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.672999 3.401445 39 H 6.184531 5.870666 4.631904 2.673274 3.401507 40 H 3.784651 4.022171 2.686876 4.590108 2.148096 41 H 4.899689 7.145388 6.290314 9.774550 6.919995 42 H 7.639168 10.054616 9.629359 13.927621 10.618842 43 H 6.510984 8.775597 8.659551 13.611214 9.864636 44 H 3.387404 5.160521 5.010285 9.858596 6.122770 45 H 2.569722 3.956271 3.547281 8.105658 4.479170 46 H 2.769326 4.791371 4.198140 8.597409 5.102161 47 H 2.685116 4.464726 4.392233 9.448136 5.588233 48 H 3.436939 5.698739 5.407193 10.257774 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031672 9.070635 9.025593 7.925000 6.718399 27 C 8.702102 9.608970 9.365618 8.151575 7.069291 28 C 10.082204 10.990373 10.724504 9.489500 8.430282 29 C 10.838902 11.846025 11.706385 10.526755 9.387006 30 C 10.316524 11.422561 11.444977 10.360290 9.132847 31 C 8.963029 10.091849 10.173760 9.140341 7.882247 32 H 7.933124 8.371694 8.094765 7.336752 6.840972 33 H 9.088248 10.046471 10.107263 9.217203 8.168673 34 H 5.104757 5.995503 5.839040 4.726586 3.538837 35 H 6.797027 8.065428 8.393811 7.543030 6.170840 36 H 2.929251 4.246311 5.260326 5.271296 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263447 9.056068 8.681107 7.414154 6.432769 42 H 11.915610 12.911991 12.743961 11.543898 10.425607 43 H 11.040873 12.198992 12.304972 11.266953 10.007020 44 H 7.076617 8.228816 8.539777 7.771850 6.543385 45 H 5.409856 6.502983 6.797825 6.086176 4.904917 46 H 6.455277 7.445011 7.325354 6.172342 4.940661 47 H 6.782678 7.941603 8.097416 7.135863 5.821780 48 H 7.837342 8.942436 8.944960 7.838046 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612858 6.429515 7.189277 7.200356 33 H 3.166054 3.689828 4.094488 4.083597 3.606110 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762728 4.037454 4.989203 5.046326 4.094284 36 H 7.308992 8.318831 9.600984 10.029786 9.215797 37 H 8.331418 9.142334 10.508212 11.151000 10.504462 38 H 10.045916 10.630006 12.013162 12.838784 12.368835 39 H 8.148940 8.191552 9.476927 10.606745 10.581666 40 H 5.904841 6.139083 7.478008 8.484413 8.322693 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975769 4.040426 45 H 3.461014 4.488533 5.708026 6.129239 5.423523 46 H 3.319634 3.649045 4.727762 5.433465 5.217270 47 H 4.007838 4.724260 5.633817 5.956967 5.404930 48 H 2.671948 3.194777 3.927331 4.236447 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434559 5.024655 4.982096 0.000000 35 H 2.827982 7.126646 4.779801 3.483583 0.000000 36 H 7.861025 8.796476 8.574209 5.230104 5.211525 37 H 9.129046 8.394227 9.261525 5.632527 6.806430 38 H 11.022692 9.124395 10.880901 7.017701 8.931497 39 H 9.437540 7.383254 9.494034 5.012697 8.081807 40 H 7.130672 6.480352 7.591266 2.756613 5.632990 41 H 3.363420 5.278903 4.253259 3.182829 4.521333 42 H 3.383811 7.967544 4.847940 6.933366 6.052492 43 H 2.132504 7.986099 4.103012 6.554082 4.562789 44 H 2.800208 5.158835 2.677560 3.644837 2.561067 45 H 4.099031 4.602618 3.783848 2.559402 3.028845 46 H 4.242159 7.415416 6.259523 2.653518 3.060121 47 H 4.428738 8.596354 6.840298 3.881580 2.514095 48 H 3.069373 7.887899 5.750523 3.754538 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317029 0.000000 38 H 4.708589 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814949 10.099467 7.351504 5.456599 42 H 11.091052 12.233254 13.909941 11.582875 9.502753 43 H 9.723366 11.145003 13.113397 11.541155 9.239236 44 H 6.056176 7.087168 9.032618 8.286753 6.107808 45 H 4.864733 5.513104 7.318785 6.656048 4.598817 46 H 5.798916 6.885443 8.468967 6.399621 4.061915 47 H 5.351684 6.963058 8.869701 7.555562 5.164549 48 H 6.691899 8.110857 9.929646 8.105695 5.719920 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974883 4.514110 0.000000 45 H 4.571362 7.187003 6.069619 1.770110 0.000000 46 H 3.490855 6.387164 6.050618 4.763283 4.411685 47 H 4.893551 6.870057 5.983103 4.908914 4.829180 48 H 3.558004 5.131492 4.544764 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4496702080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000011 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2956 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3107 1486. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000037 0.000000812 0.000000297 2 9 0.000000381 0.000001126 0.000000658 3 9 -0.000000367 0.000000385 -0.000000098 4 8 -0.000000181 -0.000000017 -0.000000132 5 7 0.000000967 -0.000000262 0.000000410 6 7 0.000000463 -0.000000489 0.000000008 7 7 0.000001273 -0.000000316 0.000000314 8 7 -0.000000164 0.000000104 -0.000000069 9 7 -0.000000565 -0.000002090 -0.000001222 10 6 0.000000923 -0.000000947 0.000000425 11 6 0.000000548 -0.000000339 0.000000708 12 6 0.000000630 0.000000341 0.000000429 13 6 0.000000068 0.000000362 0.000000165 14 6 -0.000000166 0.000000676 0.000000173 15 6 -0.000000599 0.000000859 -0.000000047 16 6 -0.000000208 0.000000444 0.000000046 17 6 -0.000000061 0.000000185 0.000000002 18 6 -0.000000209 -0.000000089 -0.000000020 19 6 -0.000000134 -0.000001932 -0.000000714 20 6 -0.000000217 -0.000000515 -0.000000379 21 6 -0.000000044 -0.000000578 -0.000000353 22 6 -0.000000310 -0.000001046 -0.000000492 23 6 -0.000000444 -0.000001307 -0.000000838 24 6 -0.000000477 -0.000001151 -0.000000940 25 6 -0.000000514 -0.000000831 -0.000000573 26 6 0.000000007 0.000000518 0.000000192 27 6 -0.000000211 0.000000401 0.000000098 28 6 -0.000000196 0.000000577 0.000000127 29 6 -0.000000028 0.000000944 0.000000314 30 6 0.000000111 0.000001160 0.000000567 31 6 0.000000167 0.000000911 0.000000522 32 1 0.000001066 -0.000001129 0.000000178 33 1 0.000000970 0.000000222 0.000000632 34 1 -0.000000200 -0.000000156 -0.000000169 35 1 -0.000000036 0.000000918 0.000000329 36 1 -0.000000044 0.000000254 0.000000064 37 1 0.000000094 -0.000000494 -0.000000146 38 1 -0.000000024 -0.000001227 -0.000000496 39 1 -0.000000639 -0.000001404 -0.000000947 40 1 -0.000000533 -0.000000642 -0.000000571 41 1 -0.000000316 0.000000090 -0.000000169 42 1 -0.000000071 0.000001104 0.000000386 43 1 0.000000265 0.000001437 0.000000733 44 1 0.000000658 0.000000437 0.000000594 45 1 0.000000525 0.000000056 0.000000314 46 1 -0.000000767 0.000000546 -0.000000244 47 1 -0.000000777 0.000001063 -0.000000069 48 1 -0.000000646 0.000001026 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000051 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= -7.28D-12 DEPred=-1.66D-11 R= 4.37D-01 Trust test= 4.37D-01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.27659873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 -0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00001 0.00001 1.27170 D6 -0.83568 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93454 0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 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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 0.000018 0.000004 NO Predicted change in Energy=-1.117775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978122 7.926449 6.673797 2 9 0 -1.988853 10.819390 2.821665 3 9 0 2.368162 9.375490 -0.054385 4 8 0 1.084422 8.418278 4.470439 5 7 0 1.125769 11.197765 5.089108 6 7 0 2.143730 10.918703 5.934773 7 7 0 2.701413 12.623965 4.566419 8 7 0 -0.492433 7.381495 6.490004 9 7 0 3.769461 4.254640 11.989868 10 6 0 3.060345 11.797207 5.582705 11 6 0 1.479431 12.213732 4.284228 12 6 0 -0.101785 10.427964 5.116085 13 6 0 -0.055048 9.191346 4.179925 14 6 0 -1.351265 8.339406 4.374018 15 6 0 -1.369219 7.118131 3.444041 16 6 0 -1.478479 7.879641 5.803460 17 6 0 -2.193897 7.228584 8.034229 18 6 0 -0.874594 7.012631 7.765503 19 6 0 2.985449 4.722395 11.278437 20 6 0 0.120967 6.429656 8.682224 21 6 0 -0.114458 6.371252 10.060159 22 6 0 0.818254 5.809940 10.914101 23 6 0 2.013888 5.301696 10.397123 24 6 0 2.264354 5.361625 9.023620 25 6 0 1.322383 5.922115 8.177876 26 6 0 0.070075 9.649267 2.730204 27 6 0 1.179245 9.294627 1.966537 28 6 0 1.283840 9.733951 0.658682 29 6 0 0.321198 10.524503 0.058039 30 6 0 -0.790604 10.885536 0.808423 31 6 0 -0.892529 10.445715 2.114774 32 1 0 4.019136 11.848649 6.079469 33 1 0 0.823847 12.619194 3.527248 34 1 0 0.912127 7.972866 5.323129 35 1 0 -2.207679 8.975041 4.140845 36 1 0 -2.744166 7.002774 8.934836 37 1 0 -1.027515 6.782046 10.475311 38 1 0 0.628941 5.770779 11.980356 39 1 0 3.191571 4.967362 8.624402 40 1 0 1.511082 5.963192 7.112412 41 1 0 1.954130 8.677053 2.399304 42 1 0 0.441638 10.846932 -0.968925 43 1 0 -1.578959 11.502559 0.394463 44 1 0 -0.929824 11.080970 4.841718 45 1 0 -0.239761 10.104714 6.147102 46 1 0 -0.487236 6.499170 3.616935 47 1 0 -2.260330 6.514483 3.627474 48 1 0 -1.377461 7.428132 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917996 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647682 4.234243 4.799821 0.000000 5 N 5.482214 3.871090 5.596405 2.847807 0.000000 6 N 5.977718 5.174896 6.188853 3.085212 1.352506 7 N 7.665822 5.319705 5.658223 4.506848 2.188586 8 N 2.551354 5.245485 7.415393 2.764061 4.375501 9 N 9.341984 12.661361 13.162476 9.004838 10.139851 10 C 7.255090 5.837282 6.174189 4.069222 2.084599 11 C 6.630281 4.014010 5.260136 3.820495 1.343540 12 C 4.117932 2.996432 5.825985 2.421318 1.449209 13 C 4.045211 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849320 15 C 3.697739 3.804026 5.594879 2.960444 5.057135 16 C 1.734534 4.218259 7.165791 2.938627 4.278124 17 C 1.718370 6.332989 9.531383 4.986315 5.953848 18 C 2.540022 6.338337 8.789153 4.083017 5.355360 19 C 8.187359 11.551364 12.266426 7.976358 9.148585 20 C 3.984786 7.620187 9.489793 4.756258 6.054335 21 C 4.699645 8.700293 10.839412 6.072281 7.038803 22 C 6.072253 9.922800 11.637141 6.956655 7.940641 23 C 6.758154 10.190900 11.222982 6.760367 7.982945 24 C 6.291546 9.291998 9.926332 5.609530 7.130028 25 C 4.977344 7.977254 8.988302 4.475772 6.116504 26 C 5.273665 2.369966 3.620787 2.360646 3.012766 27 C 6.427590 3.618424 2.346101 2.654526 3.657218 28 C 7.590323 4.070281 1.346371 4.037358 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139287 30 C 6.924165 2.343784 3.605895 4.797234 4.700450 31 C 5.610802 1.356928 4.059894 3.683476 3.672297 32 H 8.043538 6.911483 6.816627 4.792596 3.126666 33 H 6.810110 3.412979 5.072930 4.313375 2.133313 34 H 4.118312 4.772390 5.745002 0.977321 3.240429 35 H 2.847627 2.278100 6.220822 3.355077 4.117229 36 H 2.453610 7.246234 10.609984 6.049179 6.882148 37 H 4.423351 8.706469 11.363585 6.572367 7.290157 38 H 6.768853 10.780674 12.682816 7.975936 8.785688 39 H 7.115207 9.734207 9.768876 5.796922 7.455452 40 H 4.919320 7.364965 7.983818 3.631736 5.625209 41 H 6.569766 4.507229 2.584536 2.261186 3.778256 42 H 8.867648 4.502956 2.590950 5.991512 6.106626 43 H 7.360452 2.554612 4.506179 5.763677 5.426614 44 H 4.183664 2.295774 6.144689 3.359310 2.073718 45 H 3.538485 3.824737 6.766939 2.721897 2.044207 46 H 4.193573 4.642371 5.468556 2.623272 5.181300 47 H 3.433505 4.388080 6.569961 3.939846 5.961138 48 H 4.592880 3.471900 4.882124 3.367056 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446288 6.433066 0.000000 9 N 9.149694 11.238057 7.628201 0.000000 10 C 1.317537 1.358380 5.739681 9.921940 0.000000 11 C 2.200613 1.319532 5.666059 11.312307 2.087780 12 C 2.439962 3.603120 3.364705 10.017253 3.477301 13 C 3.301194 4.419313 2.967042 9.999657 4.296972 14 C 4.615595 5.900734 2.476406 10.045313 5.734074 15 C 5.743597 6.938587 3.180567 10.374814 6.788863 16 C 4.730067 6.442855 1.300684 8.885558 5.999748 17 C 6.069571 8.068451 2.302822 7.749391 7.381689 18 C 5.264907 7.383023 1.381667 6.857042 6.568144 19 C 8.225415 10.371435 6.488109 1.157412 9.082948 20 C 5.638404 7.871977 2.467404 5.383559 6.859851 21 C 6.541982 8.786736 3.729539 4.825831 7.718028 22 C 7.256036 9.501068 4.874456 3.505118 8.324550 23 C 7.174970 9.385383 5.086529 2.591370 8.152629 24 C 6.358981 8.532248 4.254287 3.505622 7.340996 25 C 5.538231 7.736868 2.876153 4.827002 6.653730 26 C 4.022533 4.375438 4.426658 11.337055 4.657479 27 C 4.394855 4.490087 5.188096 11.514245 4.783107 28 C 5.475416 5.062816 6.534027 12.829533 5.626632 29 C 6.165470 5.513498 7.204906 13.912952 6.296398 30 C 5.906851 5.416535 6.681885 13.776345 6.201186 31 C 4.902549 4.865364 5.356507 12.553129 5.429391 32 H 2.098305 2.151006 6.362253 9.626221 1.081066 33 H 3.229542 2.145963 6.159871 12.257990 3.146822 34 H 3.250986 5.040523 1.919403 8.150765 4.394064 35 H 5.092226 6.131472 3.316626 10.936889 6.147817 36 H 6.944523 8.962990 3.345285 7.701480 8.241099 37 H 6.912684 9.107575 4.065503 5.629622 8.111722 38 H 8.083611 10.306685 5.830595 3.487353 9.119183 39 H 6.614418 8.679346 4.894443 3.488307 7.477695 40 H 5.132656 7.229444 2.532399 5.639946 6.227033 41 H 4.190524 4.564311 4.939431 10.715973 4.592724 42 H 7.110789 6.237345 8.277522 14.915195 7.119305 43 H 6.700324 6.081477 7.437697 14.683029 6.966190 44 H 3.266166 3.955062 4.073608 10.944319 4.121105 45 H 2.527585 4.182784 2.756330 9.188860 3.751502 46 H 5.641510 6.970088 3.005504 9.657297 6.672239 47 H 6.642027 7.926304 3.474370 10.554378 7.748527 48 H 6.090404 6.952466 4.187068 11.338849 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799094 2.544393 1.563219 0.000000 15 C 5.897955 3.918815 2.562575 1.535152 0.000000 16 C 5.462751 2.976865 2.526379 1.506942 2.481672 17 C 7.239306 4.809213 4.825222 3.916772 4.664989 18 C 6.686715 4.391030 4.274906 3.672835 4.350956 19 C 10.358918 8.947576 8.922165 8.919690 9.277955 20 C 7.392113 5.362223 5.284753 4.937131 5.489373 21 C 8.368778 6.395385 6.521780 6.142925 6.775344 22 C 9.241263 7.469245 7.585888 7.340144 7.892921 23 C 9.242802 7.657941 7.619936 7.538550 7.942934 24 C 8.368353 6.821674 6.596042 6.599901 6.886209 25 C 7.400649 5.630763 5.344979 5.240327 5.575336 26 C 3.313269 2.515617 1.525463 2.537334 2.997962 27 C 3.739382 3.584012 2.536381 3.621035 3.662625 28 C 4.396834 4.719115 3.806072 4.763638 4.651823 29 C 4.696346 5.076619 4.348426 5.118540 5.091747 30 C 4.358713 4.386319 3.844262 4.417079 4.634071 31 C 3.668598 3.103781 2.557277 3.122684 3.614830 32 H 3.131498 4.464129 5.221925 6.638114 7.639218 33 H 1.080373 2.860539 3.598414 4.874906 5.922681 34 H 4.402964 2.664280 1.930553 2.481553 3.076700 35 H 4.909629 2.738041 2.163824 1.091717 2.153292 36 H 8.162169 5.770352 5.884758 4.952557 5.661503 37 H 8.609153 6.547595 6.810456 6.305233 7.047586 38 H 10.073002 8.327157 8.544872 8.268944 8.869987 39 H 8.618493 7.278232 6.938008 7.076285 7.229298 40 H 6.860676 5.149840 4.633921 4.619332 4.804890 41 H 4.035639 3.830584 2.733479 3.865118 3.816591 42 H 5.526370 6.123576 5.431235 6.168405 6.054538 43 H 4.998978 5.062658 4.689747 5.088637 5.344822 44 H 2.720010 1.089653 2.184922 2.812921 4.225004 45 H 3.297556 1.089277 2.176728 2.737806 4.183526 46 H 6.080237 4.222730 2.784162 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027125 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933603 3.763201 2.452099 2.418956 25 C 4.161079 3.753894 2.487164 3.717337 1.398343 26 C 3.869689 6.254434 5.761812 10.288136 6.767202 27 C 4.877259 7.243169 6.561536 10.529917 7.377565 28 C 6.126794 8.530545 7.910203 11.865511 8.754876 29 C 6.576017 8.989348 8.553839 12.909687 9.549054 30 C 5.870177 8.219173 7.962877 12.722581 9.092996 31 C 4.531499 6.861737 6.611892 11.479017 7.764490 32 H 6.786234 7.985478 7.083670 8.881513 7.164882 33 H 5.739791 7.647112 7.230563 11.274435 8.085678 34 H 2.440164 4.189439 3.174840 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820194 2.742029 2.723897 4.581599 2.158321 38 H 6.858757 5.066116 4.644115 2.673000 3.401445 39 H 6.184532 5.870664 4.631904 2.673274 3.401507 40 H 3.784653 4.022167 2.686875 4.590109 2.148096 41 H 4.899689 7.145388 6.290316 9.774556 6.919998 42 H 7.639166 10.054614 9.629359 13.927628 10.618843 43 H 6.510981 8.775592 8.659550 13.611221 9.864637 44 H 3.387400 5.160512 5.010284 9.858610 6.122775 45 H 2.569721 3.956264 3.547283 8.105673 4.479177 46 H 2.769324 4.791370 4.198131 8.597389 5.102147 47 H 2.685118 4.464732 4.392231 9.448122 5.588226 48 H 3.436939 5.698741 5.407188 10.257759 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031667 9.070632 9.025598 7.925012 6.718412 27 C 8.702098 9.608968 9.365623 8.151588 7.069303 28 C 10.082200 10.990371 10.724509 9.489512 8.430294 29 C 10.838898 11.846023 11.706390 10.526766 9.387017 30 C 10.316519 11.422558 11.444982 10.360301 9.132858 31 C 8.963024 10.091846 10.173765 9.140352 7.882258 32 H 7.933119 8.371698 8.094798 7.336809 6.841023 33 H 9.088241 10.046471 10.107282 9.217238 8.168705 34 H 5.104753 5.995501 5.839045 4.726599 3.538851 35 H 6.797027 8.065429 8.393814 7.543034 6.170844 36 H 2.929256 4.246314 5.260326 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263443 9.056066 8.681113 7.414167 6.432782 42 H 11.915606 12.911989 12.743966 11.543910 10.425617 43 H 11.040868 12.198989 12.304977 11.266964 10.007030 44 H 7.076609 8.228814 8.539788 7.771872 6.543407 45 H 5.409849 6.502982 6.797838 6.086202 4.904944 46 H 6.455267 7.444997 7.325334 6.172318 4.940637 47 H 6.782678 7.941599 8.097403 7.135842 5.821760 48 H 7.837336 8.942427 8.944946 7.838028 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612862 6.429519 7.189278 7.200355 33 H 3.166056 3.689834 4.094494 4.083601 3.606110 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762725 4.037450 4.989199 5.046321 4.094280 36 H 7.308989 8.318830 9.600983 10.029783 9.215793 37 H 8.331406 9.142324 10.508201 11.150989 10.504451 38 H 10.045909 10.630000 12.013156 12.838778 12.368829 39 H 8.148959 8.191571 9.476946 10.606763 10.581684 40 H 5.904862 6.139104 7.478027 8.484430 8.322710 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319638 3.649048 4.727767 5.433471 5.217277 47 H 4.007837 4.724256 5.633813 5.956964 5.404929 48 H 2.671946 3.194768 3.927324 4.236445 3.850219 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434558 5.024664 4.982102 0.000000 35 H 2.827979 7.126648 4.779801 3.483581 0.000000 36 H 7.861020 8.796470 8.574199 5.230103 5.211526 37 H 9.129034 8.394199 9.261502 5.632516 6.806429 38 H 11.022686 9.124385 10.880892 7.017695 8.931497 39 H 9.437557 7.383337 9.494084 5.012716 8.081811 40 H 7.130690 6.480425 7.591314 2.756641 5.632995 41 H 3.363420 5.278910 4.253266 3.182830 4.521329 42 H 3.383811 7.967546 4.847944 6.933366 6.052487 43 H 2.132504 7.986097 4.103010 6.554082 4.562785 44 H 2.800207 5.158834 2.677560 3.644839 2.561068 45 H 4.099031 4.602617 3.783847 2.559405 3.028850 46 H 4.242165 7.415416 6.259527 2.653507 3.060122 47 H 4.428739 8.596354 6.840299 3.881573 2.514094 48 H 3.069377 7.887895 5.750524 3.754526 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317040 0.000000 38 H 4.708594 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744375 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814939 10.099461 7.351525 5.456622 42 H 11.091049 12.233243 13.909935 11.582893 9.502770 43 H 9.723360 11.144991 13.113391 11.541172 9.239252 44 H 6.056165 7.087148 9.032609 8.286785 6.107841 45 H 4.864724 5.513082 7.318777 6.656083 4.598856 46 H 5.798916 6.885437 8.468956 6.399593 4.061885 47 H 5.351692 6.963066 8.869702 7.555534 5.164520 48 H 6.691903 8.110856 9.929639 8.105674 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974885 4.514110 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490855 6.387171 6.050627 4.763284 4.411682 47 H 4.893546 6.870053 5.983103 4.908914 4.829180 48 H 3.557992 5.131490 4.544770 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492802912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000006 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000176 0.000000689 0.000000282 2 9 0.000000273 0.000001165 0.000000657 3 9 -0.000000416 0.000000405 -0.000000054 4 8 -0.000000133 0.000000032 -0.000000151 5 7 0.000000574 -0.000000203 0.000000538 6 7 0.000000777 -0.000000634 0.000000166 7 7 0.000001070 -0.000000565 0.000000555 8 7 -0.000000277 0.000000077 -0.000000194 9 7 -0.000000390 -0.000002157 -0.000001066 10 6 0.000001003 -0.000000692 0.000000197 11 6 0.000000943 -0.000000165 0.000000393 12 6 0.000000619 0.000000309 0.000000385 13 6 -0.000000032 0.000000282 0.000000187 14 6 -0.000000141 0.000000799 0.000000096 15 6 -0.000000655 0.000000732 -0.000000068 16 6 0.000000055 0.000000351 0.000000228 17 6 -0.000000038 0.000000194 0.000000085 18 6 -0.000000133 0.000000028 -0.000000182 19 6 -0.000000667 -0.000001636 -0.000001214 20 6 -0.000000272 -0.000000523 -0.000000403 21 6 -0.000000073 -0.000000749 -0.000000286 22 6 -0.000000096 -0.000001199 -0.000000589 23 6 -0.000000248 -0.000001392 -0.000000697 24 6 -0.000000496 -0.000001118 -0.000000631 25 6 -0.000000437 -0.000000722 -0.000000535 26 6 0.000000119 0.000000559 0.000000235 27 6 -0.000000219 0.000000358 0.000000067 28 6 -0.000000206 0.000000578 0.000000041 29 6 -0.000000023 0.000000952 0.000000408 30 6 0.000000127 0.000001134 0.000000528 31 6 0.000000211 0.000000951 0.000000408 32 1 0.000000993 -0.000001187 0.000000161 33 1 0.000000936 0.000000226 0.000000668 34 1 -0.000000120 -0.000000165 -0.000000108 35 1 -0.000000033 0.000000926 0.000000403 36 1 -0.000000062 0.000000245 0.000000100 37 1 0.000000010 -0.000000544 -0.000000158 38 1 -0.000000087 -0.000001293 -0.000000554 39 1 -0.000000634 -0.000001276 -0.000000945 40 1 -0.000000498 -0.000000545 -0.000000607 41 1 -0.000000293 0.000000064 -0.000000133 42 1 -0.000000057 0.000001105 0.000000400 43 1 0.000000275 0.000001448 0.000000750 44 1 0.000000662 0.000000457 0.000000607 45 1 0.000000510 0.000000019 0.000000344 46 1 -0.000000802 0.000000590 -0.000000266 47 1 -0.000000783 0.000001064 -0.000000052 48 1 -0.000000662 0.000001027 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000551 RMS 0.000000117 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= -1.68D-11 DEPred=-1.12D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.27532949D-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= 2.87415803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.363686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978140 7.926408 6.673788 2 9 0 -1.988850 10.819406 2.821672 3 9 0 2.368147 9.375474 -0.054391 4 8 0 1.084412 8.418266 4.470433 5 7 0 1.125792 11.197748 5.089106 6 7 0 2.143755 10.918672 5.934763 7 7 0 2.701453 12.623926 4.566406 8 7 0 -0.492437 7.381508 6.490010 9 7 0 3.769476 4.254692 11.989881 10 6 0 3.060380 11.797164 5.582689 11 6 0 1.479463 12.213710 4.284221 12 6 0 -0.101771 10.427963 5.116087 13 6 0 -0.055052 9.191345 4.179925 14 6 0 -1.351276 8.339418 4.374023 15 6 0 -1.369252 7.118148 3.444039 16 6 0 -1.478486 7.879642 5.803463 17 6 0 -2.193912 7.228544 8.034218 18 6 0 -0.874602 7.012623 7.765501 19 6 0 2.985460 4.722437 11.278448 20 6 0 0.120963 6.429659 8.682226 21 6 0 -0.114494 6.371190 10.060153 22 6 0 0.818222 5.809889 10.914097 23 6 0 2.013894 5.301725 10.397131 24 6 0 2.264394 5.361720 9.023637 25 6 0 1.322417 5.922197 8.177890 26 6 0 0.070070 9.649267 2.730205 27 6 0 1.179235 9.294618 1.966535 28 6 0 1.283829 9.733944 0.658680 29 6 0 0.321193 10.524503 0.058040 30 6 0 -0.790604 10.885545 0.808427 31 6 0 -0.892530 10.445723 2.114778 32 1 0 4.019175 11.848592 6.079447 33 1 0 0.823880 12.619180 3.527246 34 1 0 0.912123 7.972865 5.323129 35 1 0 -2.207686 8.975063 4.140862 36 1 0 -2.744185 7.002714 8.934817 37 1 0 -1.027583 6.781921 10.475297 38 1 0 0.628881 5.770676 11.980344 39 1 0 3.191641 4.967520 8.624428 40 1 0 1.511143 5.963324 7.112433 41 1 0 1.954116 8.677038 2.399299 42 1 0 0.441633 10.846933 -0.968924 43 1 0 -1.578956 11.502574 0.394470 44 1 0 -0.929804 11.080979 4.841724 45 1 0 -0.239747 10.104714 6.147104 46 1 0 -0.487272 6.499179 3.616920 47 1 0 -2.260366 6.514507 3.627480 48 1 0 -1.377504 7.428154 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918021 0.000000 3 F 8.714985 5.416649 0.000000 4 O 4.647690 4.234244 4.799818 0.000000 5 N 5.482257 3.871097 5.596399 2.847804 0.000000 6 N 5.977760 5.174903 6.188843 3.085207 1.352505 7 N 7.665867 5.319712 5.658206 4.506841 2.188586 8 N 2.551354 5.245484 7.415391 2.764057 4.375487 9 N 9.341984 12.661352 13.162470 9.004833 10.139812 10 C 7.255134 5.837289 6.174174 4.069215 2.084599 11 C 6.630325 4.014017 5.260123 3.820489 1.343540 12 C 4.117974 2.996438 5.825982 2.421318 1.449209 13 C 4.045227 2.869671 4.882133 1.407275 2.499331 14 C 2.847135 2.994434 5.875233 2.438870 3.849319 15 C 3.697713 3.804018 5.594880 2.960449 5.057136 16 C 1.734535 4.218266 7.165790 2.938628 4.278130 17 C 1.718370 6.333007 9.531383 4.986322 5.953881 18 C 2.540022 6.338344 8.789152 4.083019 5.355366 19 C 8.187359 11.551357 12.266420 7.976353 9.148550 20 C 3.984786 7.620189 9.489790 4.756258 6.054326 21 C 4.699642 8.700313 10.839429 6.072303 7.038841 22 C 6.072251 9.922815 11.637155 6.956673 7.940664 23 C 6.758155 10.190895 11.222978 6.760364 7.982916 24 C 6.291548 9.291975 9.926307 5.609501 7.129949 25 C 4.977346 7.977231 8.988276 4.475740 6.116428 26 C 5.273677 2.369967 3.620786 2.360645 3.012765 27 C 6.427596 3.618425 2.346101 2.654523 3.657213 28 C 7.590328 4.070281 1.346371 4.037355 4.668658 29 C 7.836059 3.613990 2.350091 4.948530 5.139286 30 C 6.924179 2.343783 3.605895 4.797232 4.700453 31 C 5.610819 1.356928 4.059894 3.683476 3.672300 32 H 8.043580 6.911490 6.816610 4.792588 3.126666 33 H 6.810153 3.412986 5.072919 4.313370 2.133313 34 H 4.118322 4.772392 5.745001 0.977321 3.240415 35 H 2.847629 2.278103 6.220829 3.355078 4.117228 36 H 2.453610 7.246255 10.609985 6.049188 6.882189 37 H 4.423346 8.706508 11.363618 6.572407 7.290240 38 H 6.768850 10.780699 12.682841 7.975965 8.785739 39 H 7.115210 9.734168 9.768833 5.796873 7.455332 40 H 4.919326 7.364925 7.983770 3.631667 5.625082 41 H 6.569768 4.507230 2.584536 2.261182 3.778248 42 H 8.867657 4.502956 2.590949 5.991510 6.106625 43 H 7.360469 2.554612 4.506179 5.763676 5.426618 44 H 4.183713 2.295781 6.144686 3.359310 2.073718 45 H 3.538531 3.824741 6.766937 2.721898 2.044207 46 H 4.193549 4.642361 5.468547 2.623274 5.181299 47 H 3.433461 4.388075 6.569965 3.939849 5.961138 48 H 4.592855 3.471886 4.882133 3.367066 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446272 6.433050 0.000000 9 N 9.149647 11.238004 7.628201 0.000000 10 C 1.317537 1.358380 5.739665 9.921885 0.000000 11 C 2.200613 1.319532 5.666045 11.312264 2.087780 12 C 2.439962 3.603119 3.364695 10.017228 3.477301 13 C 3.301192 4.419310 2.967037 9.999648 4.296970 14 C 4.615594 5.900732 2.476408 10.045316 5.734072 15 C 5.743597 6.938583 3.180582 10.374840 6.788862 16 C 4.730072 6.442860 1.300683 8.885557 5.999752 17 C 6.069605 8.068486 2.302822 7.749391 7.381725 18 C 5.264913 7.383029 1.381667 6.857042 6.568149 19 C 8.225372 10.371388 6.488109 1.157412 9.082898 20 C 5.638392 7.871966 2.467404 5.383559 6.859840 21 C 6.542027 8.786782 3.729544 4.825830 7.718076 22 C 7.256064 9.501097 4.874459 3.505118 8.324581 23 C 7.174934 9.385346 5.086530 2.591370 8.152589 24 C 6.358884 8.532149 4.254283 3.505622 7.340889 25 C 5.538138 7.736778 2.876147 4.827002 6.653632 26 C 4.022531 4.375432 4.426656 11.337047 4.657475 27 C 4.394848 4.490075 5.188093 11.514238 4.783096 28 C 5.475410 5.062803 6.534025 12.829526 5.626621 29 C 6.165467 5.513490 7.204905 13.912944 6.296392 30 C 5.906851 5.416534 6.681883 13.776337 6.201186 31 C 4.902550 4.865364 5.356505 12.553120 5.429391 32 H 2.098305 2.151006 6.362236 9.626157 1.081065 33 H 3.229542 2.145963 6.159860 12.257952 3.146822 34 H 3.250968 5.040506 1.919402 8.150758 4.394046 35 H 5.092223 6.131471 3.316624 10.936885 6.147815 36 H 6.944567 8.963036 3.345285 7.701481 8.241146 37 H 6.912781 9.107674 4.065512 5.629621 8.111825 38 H 8.083672 10.306749 5.830601 3.487353 9.119251 39 H 6.614270 8.679193 4.894436 3.488307 7.477529 40 H 5.132502 7.229296 2.532388 5.639946 6.226872 41 H 4.190512 4.564295 4.939427 10.715966 4.592708 42 H 7.110785 6.237337 8.277521 14.915187 7.119298 43 H 6.700327 6.081479 7.437696 14.683020 6.966192 44 H 3.266166 3.955062 4.073600 10.944294 4.121106 45 H 2.527588 4.182786 2.756317 9.188833 3.751505 46 H 5.641509 6.970080 3.005525 9.657334 6.672235 47 H 6.642026 7.926300 3.474384 10.554406 7.748525 48 H 6.090406 6.952464 4.187082 11.338878 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391210 1.551711 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918817 2.562576 1.535153 0.000000 16 C 5.462756 2.976873 2.526382 1.506942 2.481670 17 C 7.239339 4.809243 4.825233 3.916771 4.664975 18 C 6.686721 4.391038 4.274909 3.672837 4.350960 19 C 10.358880 8.947553 8.922156 8.919692 9.277979 20 C 7.392104 5.362218 5.284751 4.937132 5.489386 21 C 8.368819 6.395417 6.521800 6.142933 6.775346 22 C 9.241288 7.469264 7.585902 7.340150 7.892930 23 C 9.242771 7.657923 7.619930 7.538553 7.942956 24 C 8.368270 6.821620 6.596014 6.599899 6.886242 25 C 7.400571 5.630708 5.344948 5.240324 5.575367 26 C 3.313264 2.515617 1.525463 2.537335 2.997961 27 C 3.739372 3.584010 2.536381 3.621035 3.662626 28 C 4.396824 4.719113 3.806072 4.763639 4.651822 29 C 4.696341 5.076619 4.348426 5.118541 5.091743 30 C 4.358713 4.386321 3.844262 4.417079 4.634065 31 C 3.668598 3.103784 2.557278 3.122684 3.614824 32 H 3.131499 4.464128 5.221922 6.638111 7.639216 33 H 1.080374 2.860538 3.598412 4.874905 5.922677 34 H 4.402950 2.664273 1.930553 2.481560 3.076717 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162213 5.770389 5.884772 4.952556 5.661485 37 H 8.609240 6.547662 6.810495 6.305245 7.047579 38 H 10.073057 8.327197 8.544898 8.268953 8.869990 39 H 8.618365 7.278149 6.937962 7.076280 7.229341 40 H 6.860547 5.149746 4.633863 4.619324 4.804936 41 H 4.035625 3.830580 2.733477 3.865119 3.816595 42 H 5.526365 6.123576 5.431235 6.168406 6.054534 43 H 4.998981 5.062661 4.689748 5.088638 5.344814 44 H 2.720010 1.089653 2.184922 2.812923 4.225005 45 H 3.297557 1.089277 2.176728 2.737806 4.183529 46 H 6.080230 4.222731 2.784160 2.169376 1.091283 47 H 6.848251 4.710693 3.511989 2.171192 1.091842 48 H 5.884077 4.244455 2.834373 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716496 1.399122 22 C 5.973050 4.402186 3.771720 2.451984 2.418995 23 C 6.320139 5.196309 4.265684 1.433957 2.792190 24 C 5.542436 4.933607 3.763201 2.452099 2.418956 25 C 4.161076 3.753899 2.487164 3.717337 1.398343 26 C 3.869692 6.254443 5.761814 10.288129 6.767201 27 C 4.877260 7.243173 6.561537 10.529910 7.377563 28 C 6.126795 8.530549 7.910204 11.865505 8.754875 29 C 6.576019 8.989355 8.553841 12.909680 9.549053 30 C 5.870181 8.219183 7.962881 12.722574 9.092996 31 C 4.531503 6.861749 6.611897 11.479009 7.764490 32 H 6.786237 7.985513 7.083674 8.881456 7.164869 33 H 5.739798 7.647144 7.230569 11.274400 8.085671 34 H 2.440169 4.189447 3.174844 7.094352 3.780337 35 H 2.120359 4.267170 4.332008 9.797894 5.703128 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820200 2.742018 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644114 2.672999 3.401445 39 H 6.184528 5.870670 4.631904 2.673274 3.401507 40 H 3.784648 4.022177 2.686877 4.590108 2.148096 41 H 4.899687 7.145389 6.290314 9.774550 6.919995 42 H 7.639169 10.054620 9.629361 13.927621 10.618843 43 H 6.510986 8.775605 8.659554 13.611213 9.864638 44 H 3.387411 5.160546 5.010294 9.858588 6.122772 45 H 2.569729 3.956300 3.547291 8.105649 4.479171 46 H 2.769324 4.791358 4.198140 8.597423 5.102167 47 H 2.685113 4.464706 4.392229 9.448148 5.588236 48 H 3.436938 5.698728 5.407193 10.257785 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031686 9.070647 9.025593 7.924986 6.718385 27 C 8.702116 9.608982 9.365618 8.151561 7.069276 28 C 10.082217 10.990385 10.724504 9.489486 8.430268 29 C 10.838916 11.846037 11.706385 10.526742 9.386993 30 C 10.316538 11.422573 11.444977 10.360277 9.132834 31 C 8.963043 10.091860 10.173760 9.140328 7.882234 32 H 7.933170 8.371731 8.094752 7.336690 6.840916 33 H 9.088278 10.046494 10.107255 9.217164 8.168636 34 H 5.104772 5.995515 5.839040 4.726571 3.538819 35 H 6.797029 8.065430 8.393810 7.543026 6.170836 36 H 2.929245 4.246307 5.260327 5.271301 4.275244 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263460 9.056080 8.681108 7.414139 6.432753 42 H 11.915623 12.912003 12.743961 11.543885 10.425594 43 H 11.040887 12.199003 12.304972 11.266941 10.007007 44 H 7.076640 8.228833 8.539771 7.771822 6.543358 45 H 5.409883 6.503002 6.797818 6.086144 4.904885 46 H 6.455276 7.445014 7.325366 6.172363 4.940681 47 H 6.782667 7.941597 8.097426 7.135887 5.821803 48 H 7.837342 8.942438 8.944970 7.838061 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612850 6.429507 7.189271 7.200353 33 H 3.166052 3.689825 4.094486 4.083596 3.606110 34 H 3.200411 3.617334 4.999665 5.880580 5.636091 35 H 2.762729 4.037455 4.989205 5.046328 4.094286 36 H 7.309000 8.318835 9.600987 10.029791 9.215805 37 H 8.331444 9.142359 10.508236 11.151025 10.504487 38 H 10.045935 10.630026 12.013182 12.838804 12.368855 39 H 8.148915 8.191526 9.476902 10.606721 10.581643 40 H 5.904810 6.139051 7.477979 8.484386 8.322667 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988213 4.920623 4.975770 4.040428 45 H 3.461014 4.488533 5.708025 6.129240 5.423524 46 H 3.319630 3.649040 4.727757 5.433459 5.217264 47 H 4.007837 4.724258 5.633815 5.956964 5.404927 48 H 2.671947 3.194776 3.927329 4.236443 3.850211 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108866 4.161424 0.000000 34 H 4.434559 5.024644 4.982090 0.000000 35 H 2.827984 7.126645 4.779801 3.483585 0.000000 36 H 7.861035 8.796517 8.574241 5.230112 5.211526 37 H 9.129072 8.394309 9.261582 5.632551 6.806436 38 H 11.022711 9.124459 10.880942 7.017719 8.931500 39 H 9.437516 7.383149 9.493969 5.012672 8.081800 40 H 7.130645 6.480252 7.591200 2.756572 5.632983 41 H 3.363420 5.278892 4.253255 3.182828 4.521333 42 H 3.383811 7.967538 4.847940 6.933366 6.052495 43 H 2.132504 7.986098 4.103013 6.554083 4.562791 44 H 2.800210 5.158835 2.677559 3.644834 2.561068 45 H 4.099033 4.602620 3.783847 2.559398 3.028845 46 H 4.242154 7.415411 6.259519 2.653527 3.060121 47 H 4.428736 8.596350 6.840297 3.881587 2.514095 48 H 3.069369 7.887895 5.750519 3.754546 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317013 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282705 4.951729 4.298252 0.000000 40 H 4.744390 4.292329 4.950966 2.470188 0.000000 41 H 8.221338 8.814972 10.099486 7.351478 5.456565 42 H 11.091057 12.233278 13.909960 11.582851 9.502727 43 H 9.723375 11.145028 13.113416 11.541132 9.239212 44 H 6.056206 7.087214 9.032647 8.286708 6.107760 45 H 4.864767 5.513156 7.318818 6.655998 4.598759 46 H 5.798900 6.885435 8.468966 6.399650 4.061947 47 H 5.351659 6.963035 8.869688 7.555596 5.164589 48 H 6.691886 8.110852 9.929645 8.105716 5.719940 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974884 4.514112 0.000000 45 H 4.571360 7.187004 6.069621 1.770110 0.000000 46 H 3.490852 6.387158 6.050613 4.763284 4.411687 47 H 4.893550 6.870054 5.983100 4.908916 4.829181 48 H 3.558006 5.131488 4.544759 4.417725 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495432415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000003 -0.000018 0.000021 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3100. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3099. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000095 0.000000767 0.000000232 2 9 0.000000507 0.000001054 0.000000697 3 9 -0.000000328 0.000000369 -0.000000124 4 8 -0.000000129 -0.000000215 0.000000029 5 7 0.000000995 -0.000000014 0.000000093 6 7 0.000000658 -0.000000511 0.000000376 7 7 0.000001027 -0.000000480 0.000000259 8 7 -0.000000139 0.000000033 0.000000148 9 7 -0.000000520 -0.000002085 -0.000001202 10 6 0.000000875 -0.000001020 0.000000366 11 6 0.000000896 0.000000035 0.000000758 12 6 0.000000240 -0.000000144 0.000000399 13 6 0.000000184 0.000000517 0.000000104 14 6 -0.000000237 0.000000498 0.000000290 15 6 -0.000000516 0.000001010 -0.000000030 16 6 -0.000000364 0.000000575 -0.000000057 17 6 -0.000000171 0.000000316 0.000000007 18 6 -0.000000126 -0.000000148 -0.000000271 19 6 -0.000000268 -0.000001902 -0.000000783 20 6 -0.000000186 -0.000000485 -0.000000231 21 6 -0.000000161 -0.000000703 -0.000000394 22 6 -0.000000096 -0.000001094 -0.000000484 23 6 -0.000000490 -0.000001274 -0.000000811 24 6 -0.000000457 -0.000001204 -0.000000829 25 6 -0.000000345 -0.000000749 -0.000000625 26 6 -0.000000233 0.000000561 0.000000253 27 6 -0.000000064 0.000000390 -0.000000074 28 6 -0.000000204 0.000000579 0.000000235 29 6 -0.000000096 0.000000977 0.000000275 30 6 0.000000222 0.000001144 0.000000553 31 6 0.000000064 0.000000957 0.000000610 32 1 0.000001030 -0.000001100 0.000000150 33 1 0.000000953 0.000000166 0.000000670 34 1 -0.000000267 -0.000000079 -0.000000295 35 1 -0.000000029 0.000001005 0.000000292 36 1 0.000000002 0.000000279 0.000000062 37 1 0.000000117 -0.000000503 -0.000000161 38 1 -0.000000019 -0.000001221 -0.000000495 39 1 -0.000000653 -0.000001404 -0.000000943 40 1 -0.000000589 -0.000000662 -0.000000533 41 1 -0.000000314 0.000000087 -0.000000204 42 1 -0.000000090 0.000001103 0.000000409 43 1 0.000000281 0.000001421 0.000000739 44 1 0.000000632 0.000000505 0.000000551 45 1 0.000000546 0.000000071 0.000000361 46 1 -0.000000782 0.000000508 -0.000000275 47 1 -0.000000794 0.000001045 -0.000000074 48 1 -0.000000656 0.000001028 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000071 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= 9.55D-12 DEPred=-7.36D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.66885191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415797D-03 Quartic linear search produced a step of -0.66086. Iteration 1 RMS(Cart)= 0.00003442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 0.00000 1.56251 A2 1.86265 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D101 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 0.00000 0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 -0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.902128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926451 6.673799 2 9 0 -1.988851 10.819400 2.821670 3 9 0 2.368150 9.375479 -0.054391 4 8 0 1.084423 8.418281 4.470440 5 7 0 1.125775 11.197767 5.089102 6 7 0 2.143741 10.918704 5.934762 7 7 0 2.701420 12.623962 4.566402 8 7 0 -0.492433 7.381499 6.490009 9 7 0 3.769457 4.254640 11.989871 10 6 0 3.060355 11.797205 5.582686 11 6 0 1.479434 12.213732 4.284218 12 6 0 -0.101779 10.427968 5.116086 13 6 0 -0.055047 9.191350 4.179926 14 6 0 -1.351263 8.339410 4.374021 15 6 0 -1.369214 7.118131 3.444049 16 6 0 -1.478477 7.879646 5.803464 17 6 0 -2.193900 7.228581 8.034228 18 6 0 -0.874596 7.012631 7.765505 19 6 0 2.985445 4.722395 11.278441 20 6 0 0.120964 6.429654 8.682226 21 6 0 -0.114474 6.371224 10.060158 22 6 0 0.818237 5.809911 10.914100 23 6 0 2.013884 5.301695 10.397126 24 6 0 2.264364 5.361651 9.023627 25 6 0 1.322392 5.922140 8.177882 26 6 0 0.070074 9.649269 2.730205 27 6 0 1.179240 9.294624 1.966535 28 6 0 1.283832 9.733946 0.658680 29 6 0 0.321192 10.524501 0.058038 30 6 0 -0.790606 10.885539 0.808425 31 6 0 -0.892530 10.445720 2.114777 32 1 0 4.019151 11.848645 6.079444 33 1 0 0.823847 12.619194 3.527242 34 1 0 0.912128 7.972868 5.323128 35 1 0 -2.207679 8.975041 4.140845 36 1 0 -2.744171 7.002768 8.934833 37 1 0 -1.027542 6.781996 10.475308 38 1 0 0.628913 5.770728 11.980352 39 1 0 3.191591 4.967410 8.624412 40 1 0 1.511102 5.963238 7.112422 41 1 0 1.954124 8.677047 2.399300 42 1 0 0.441630 10.846929 -0.968927 43 1 0 -1.578961 11.502564 0.394467 44 1 0 -0.929820 11.080975 4.841722 45 1 0 -0.239751 10.104719 6.147104 46 1 0 -0.487234 6.499168 3.616951 47 1 0 -2.260328 6.514486 3.627478 48 1 0 -1.377448 7.428127 2.397812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917998 0.000000 3 F 8.714979 5.416649 0.000000 4 O 4.647684 4.234244 4.799821 0.000000 5 N 5.482221 3.871085 5.596406 2.847805 0.000000 6 N 5.977729 5.174893 6.188850 3.085208 1.352505 7 N 7.665830 5.319697 5.658219 4.506844 2.188586 8 N 2.551354 5.245487 7.415394 2.764064 4.375504 9 N 9.341984 12.661362 13.162481 9.004841 10.139856 10 C 7.255101 5.837276 6.174183 4.069217 2.084599 11 C 6.630286 4.014002 5.260136 3.820493 1.343540 12 C 4.117938 2.996431 5.825987 2.421317 1.449209 13 C 4.045213 2.869670 4.882134 1.407275 2.499330 14 C 2.847137 2.994438 5.875229 2.438869 3.849320 15 C 3.697737 3.804036 5.594872 2.960439 5.057133 16 C 1.734535 4.218261 7.165789 2.938629 4.278127 17 C 1.718370 6.332992 9.531382 4.986319 5.953860 18 C 2.540022 6.338340 8.789154 4.083021 5.355369 19 C 8.187359 11.551366 12.266431 7.976361 9.148591 20 C 3.984786 7.620190 9.489795 4.756263 6.054344 21 C 4.699644 8.700303 10.839423 6.072294 7.038830 22 C 6.072253 9.922809 11.637152 6.956667 7.940666 23 C 6.758154 10.190902 11.222987 6.760372 7.982952 24 C 6.291547 9.291993 9.926329 5.609525 7.130015 25 C 4.977345 7.977248 8.988297 4.475766 6.116491 26 C 5.273665 2.369966 3.620786 2.360646 3.012763 27 C 6.427589 3.618425 2.346101 2.654525 3.657217 28 C 7.590320 4.070281 1.346371 4.037357 4.668661 29 C 7.836047 3.613990 2.350091 4.948532 5.139285 30 C 6.924164 2.343784 3.605895 4.797234 4.700447 31 C 5.610802 1.356928 4.059894 3.683476 3.672294 32 H 8.043550 6.911477 6.816618 4.792590 3.126666 33 H 6.810113 3.412970 5.072933 4.313374 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240430 35 H 2.847628 2.278105 6.220817 3.355078 4.117234 36 H 2.453610 7.246237 10.609984 6.049184 6.882162 37 H 4.423348 8.706486 11.363601 6.572386 7.290200 38 H 6.768852 10.780687 12.682832 7.975952 8.785723 39 H 7.115208 9.734196 9.768867 5.796909 7.455424 40 H 4.919323 7.364952 7.983804 3.631716 5.625175 41 H 6.569764 4.507229 2.584536 2.261185 3.778257 42 H 8.867646 4.502956 2.590950 5.991512 6.106624 43 H 7.360452 2.554612 4.506179 5.763677 5.426611 44 H 4.183667 2.295774 6.144693 3.359310 2.073718 45 H 3.538494 3.824738 6.766940 2.721895 2.044207 46 H 4.193565 4.642383 5.468559 2.623269 5.181299 47 H 3.433503 4.388087 6.569951 3.939845 5.961137 48 H 4.592881 3.471915 4.882109 3.367045 5.264917 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446294 6.433070 0.000000 9 N 9.149702 11.238067 7.628201 0.000000 10 C 1.317537 1.358380 5.739686 9.921952 0.000000 11 C 2.200613 1.319532 5.666062 11.312314 2.087780 12 C 2.439962 3.603120 3.364706 10.017254 3.477301 13 C 3.301192 4.419310 2.967043 9.999659 4.296970 14 C 4.615596 5.900732 2.476406 10.045312 5.734073 15 C 5.743593 6.938582 3.180563 10.374806 6.788857 16 C 4.730071 6.442857 1.300684 8.885557 5.999751 17 C 6.069588 8.068465 2.302822 7.749392 7.381706 18 C 5.264920 7.383034 1.381667 6.857042 6.568157 19 C 8.225425 10.371446 6.488108 1.157412 9.082960 20 C 5.638417 7.871989 2.467404 5.383559 6.859867 21 C 6.542018 8.786772 3.729541 4.825831 7.718068 22 C 7.256069 9.501103 4.874457 3.505118 8.324588 23 C 7.174981 9.385396 5.086529 2.591370 8.152643 24 C 6.358968 8.532236 4.254285 3.505622 7.340983 25 C 5.538218 7.736856 2.876150 4.827002 6.653717 26 C 4.022529 4.375431 4.426660 11.337058 4.657473 27 C 4.394852 4.490082 5.188097 11.514249 4.783101 28 C 5.475413 5.062810 6.534028 12.829538 5.626625 29 C 6.165466 5.513489 7.204908 13.912956 6.296390 30 C 5.906846 5.416526 6.681886 13.776348 6.201178 31 C 4.902544 4.865355 5.356509 12.553131 5.429384 32 H 2.098305 2.151006 6.362259 9.626235 1.081065 33 H 3.229542 2.145963 6.159873 12.257996 3.146821 34 H 3.250987 5.040524 1.919406 8.150767 4.394065 35 H 5.092231 6.131474 3.316627 10.936890 6.147820 36 H 6.944542 8.963007 3.345285 7.701482 8.241120 37 H 6.912737 9.107629 4.065508 5.629621 8.111780 38 H 8.083657 10.306734 5.830598 3.487353 9.119236 39 H 6.614386 8.679315 4.894439 3.488307 7.477661 40 H 5.132617 7.229407 2.532393 5.639946 6.226993 41 H 4.190522 4.564309 4.939431 10.715978 4.592720 42 H 7.110784 6.237336 8.277523 14.915199 7.119296 43 H 6.700319 6.081467 7.437698 14.683031 6.966182 44 H 3.266166 3.955062 4.073607 10.944317 4.121106 45 H 2.527587 4.182786 2.756331 9.188858 3.751504 46 H 5.641504 6.970084 3.005494 9.657283 6.672233 47 H 6.642026 7.926299 3.474369 10.554375 7.748524 48 H 6.090395 6.952456 4.187063 11.338838 6.994738 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544395 1.563218 0.000000 15 C 5.897952 3.918816 2.562574 1.535153 0.000000 16 C 5.462752 2.976866 2.526380 1.506942 2.481670 17 C 7.239316 4.809221 4.825226 3.916771 4.664982 18 C 6.686724 4.391036 4.274909 3.672835 4.350949 19 C 10.358926 8.947577 8.922166 8.919689 9.277947 20 C 7.392123 5.362228 5.284756 4.937130 5.489366 21 C 8.368807 6.395404 6.521792 6.142928 6.775334 22 C 9.241290 7.469261 7.585898 7.340146 7.892912 23 C 9.242810 7.657944 7.619939 7.538550 7.942927 24 C 8.368341 6.821663 6.596036 6.599898 6.886204 25 C 7.400636 5.630750 5.344972 5.240323 5.575331 26 C 3.313265 2.515617 1.525463 2.537334 2.997963 27 C 3.739381 3.584013 2.536381 3.621032 3.662620 28 C 4.396832 4.719116 3.806072 4.763635 4.651819 29 C 4.696342 5.076620 4.348426 5.118539 5.091748 30 C 4.358707 4.386319 3.844262 4.417079 4.634077 31 C 3.668591 3.103781 2.557277 3.122685 3.614836 32 H 3.131498 4.464129 5.221922 6.638113 7.639211 33 H 1.080374 2.860539 3.598412 4.874904 5.922680 34 H 4.402966 2.664281 1.930553 2.481552 3.076692 35 H 4.909631 2.738047 2.163825 1.091717 2.153292 36 H 8.162182 5.770361 5.884762 4.952556 5.661496 37 H 8.609197 6.547626 6.810474 6.305238 7.047576 38 H 10.073041 8.327181 8.544887 8.268948 8.869976 39 H 8.618465 7.278210 6.937995 7.076280 7.229295 40 H 6.860643 5.149812 4.633903 4.619326 4.804889 41 H 4.035640 3.830586 2.733478 3.865114 3.816581 42 H 5.526366 6.123577 5.431235 6.168404 6.054538 43 H 4.998971 5.062658 4.689748 5.088639 5.344829 44 H 2.720010 1.089653 2.184922 2.812923 4.225008 45 H 3.297557 1.089277 2.176728 2.737809 4.183527 46 H 6.080236 4.222730 2.784164 2.169376 1.091283 47 H 6.848251 4.710693 3.511988 2.171191 1.091842 48 H 5.884073 4.244454 2.834365 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605415 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792189 24 C 5.542437 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761814 10.288139 6.767205 27 C 4.877258 7.243170 6.561538 10.529921 7.377568 28 C 6.126793 8.530545 7.910205 11.865516 8.754879 29 C 6.576016 8.989349 8.553840 12.909691 9.549057 30 C 5.870177 8.219174 7.962879 12.722584 9.092999 31 C 4.531499 6.861739 6.611895 11.479019 7.764493 32 H 6.786238 7.985498 7.083685 8.881528 7.164900 33 H 5.739791 7.647120 7.230569 11.274441 8.085686 34 H 2.440165 4.189444 3.174845 7.094361 3.780342 35 H 2.120360 4.267171 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644114 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022172 2.686876 4.590108 2.148096 41 H 4.899687 7.145389 6.290317 9.774561 6.920001 42 H 7.639166 10.054614 9.629360 13.927631 10.618846 43 H 6.510982 8.775594 8.659552 13.611223 9.864640 44 H 3.387400 5.160517 5.010287 9.858609 6.122777 45 H 2.569724 3.956275 3.547289 8.105672 4.479181 46 H 2.769318 4.791356 4.198117 8.597374 5.102132 47 H 2.685119 4.464727 4.392227 9.448119 5.588222 48 H 3.436938 5.698737 5.407182 10.257747 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070643 9.025601 7.925007 6.718406 27 C 8.702109 9.608979 9.365627 8.151584 7.069298 28 C 10.082210 10.990382 10.724513 9.489508 8.430289 29 C 10.838908 11.846033 11.706394 10.526762 9.387012 30 C 10.316529 11.422568 11.444985 10.360296 9.132853 31 C 8.963034 10.091856 10.173768 9.140348 7.882253 32 H 7.933163 8.371741 8.094815 7.336796 6.841009 33 H 9.088266 10.046494 10.107289 9.217227 8.168693 34 H 5.104765 5.995512 5.839048 4.726594 3.538845 35 H 6.797032 8.065433 8.393815 7.543031 6.170841 36 H 2.929251 4.246311 5.260327 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263454 9.056077 8.681117 7.414163 6.432776 42 H 11.915616 12.911999 12.743970 11.543906 10.425613 43 H 11.040877 12.198998 12.304979 11.266959 10.007025 44 H 7.076625 8.228827 8.539788 7.771860 6.543394 45 H 5.409869 6.502997 6.797838 6.086187 4.904928 46 H 6.455249 7.444979 7.325320 6.172307 4.940627 47 H 6.782668 7.941590 8.097400 7.135845 5.821764 48 H 7.837327 8.942417 8.944936 7.838019 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625820 5.612854 6.429510 7.189269 7.200346 33 H 3.166053 3.689835 4.094495 4.083599 3.606104 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762724 4.037447 4.989194 5.046318 4.094279 36 H 7.308992 8.318831 9.600983 10.029783 9.215794 37 H 8.331424 9.142341 10.508218 11.151006 10.504467 38 H 10.045924 10.630015 12.013171 12.838793 12.368843 39 H 8.148948 8.191560 9.476936 10.606753 10.581673 40 H 5.904846 6.139089 7.478013 8.484417 8.322697 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988218 4.920629 4.975774 4.040429 45 H 3.461014 4.488535 5.708027 6.129241 5.423524 46 H 3.319646 3.649052 4.727773 5.433481 5.217289 47 H 4.007835 4.724249 5.633805 5.956960 5.404928 48 H 2.671942 3.194755 3.927314 4.236443 3.850225 31 32 33 34 35 31 C 0.000000 32 H 6.466172 0.000000 33 H 3.108858 4.161423 0.000000 34 H 4.434559 5.024664 4.982103 0.000000 35 H 2.827979 7.126652 4.779802 3.483582 0.000000 36 H 7.861022 8.796493 8.574208 5.230108 5.211527 37 H 9.129051 8.394263 9.261541 5.632535 6.806437 38 H 11.022700 9.124445 10.880926 7.017710 8.931503 39 H 9.437546 7.383299 9.494059 5.012704 8.081807 40 H 7.130677 6.480383 7.591283 2.756620 5.632989 41 H 3.363420 5.278904 4.253269 3.182828 4.521325 42 H 3.383811 7.967535 4.847943 6.933365 6.052484 43 H 2.132504 7.986087 4.103003 6.554082 4.562785 44 H 2.800209 5.158835 2.677560 3.644839 2.561075 45 H 4.099032 4.602619 3.783848 2.559404 3.028858 46 H 4.242177 7.415407 6.259529 2.653496 3.060122 47 H 4.428740 8.596350 6.840296 3.881570 2.514090 48 H 3.069384 7.887880 5.750520 3.754514 2.473942 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814956 10.099477 7.351514 5.456606 42 H 11.091049 12.233259 13.909950 11.582883 9.502757 43 H 9.723361 11.145007 13.113405 11.541161 9.239239 44 H 6.056171 7.087175 9.032630 8.286763 6.107815 45 H 4.864736 5.513116 7.318800 6.656058 4.598825 46 H 5.798901 6.885418 8.468936 6.399586 4.061881 47 H 5.351686 6.963052 8.869689 7.555542 5.164532 48 H 6.691899 8.110848 9.929628 8.105664 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478998 5.974888 4.514112 0.000000 45 H 4.571364 7.187005 6.069620 1.770110 0.000000 46 H 3.490854 6.387181 6.050640 4.763286 4.411679 47 H 4.893536 6.870049 5.983105 4.908916 4.829184 48 H 3.557973 5.131489 4.544781 4.417733 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491969345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000030 0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000023 0.000016 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1333 708. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000042 0.000000484 0.000000165 2 9 0.000000363 0.000001083 0.000000664 3 9 -0.000000401 0.000000412 -0.000000065 4 8 -0.000000178 -0.000000180 -0.000000045 5 7 0.000000750 0.000000053 0.000000525 6 7 0.000000668 -0.000000580 0.000000013 7 7 0.000001031 -0.000000397 0.000000410 8 7 -0.000000173 0.000000118 -0.000000142 9 7 -0.000000506 -0.000002103 -0.000001172 10 6 0.000000999 -0.000000918 0.000000482 11 6 0.000000863 -0.000000322 0.000000435 12 6 0.000000533 0.000000173 0.000000371 13 6 0.000000083 0.000000358 0.000000138 14 6 -0.000000146 0.000000626 0.000000153 15 6 -0.000000718 0.000000801 -0.000000081 16 6 -0.000000315 0.000000484 0.000000023 17 6 -0.000000062 0.000000392 0.000000116 18 6 -0.000000201 -0.000000113 -0.000000106 19 6 -0.000000311 -0.000001835 -0.000000869 20 6 -0.000000216 -0.000000495 -0.000000286 21 6 -0.000000177 -0.000000813 -0.000000352 22 6 -0.000000177 -0.000001059 -0.000000508 23 6 -0.000000392 -0.000001326 -0.000000787 24 6 -0.000000483 -0.000001196 -0.000000832 25 6 -0.000000344 -0.000000629 -0.000000576 26 6 0.000000009 0.000000535 0.000000234 27 6 -0.000000194 0.000000391 0.000000038 28 6 -0.000000125 0.000000538 0.000000106 29 6 -0.000000077 0.000000977 0.000000347 30 6 0.000000147 0.000001138 0.000000538 31 6 0.000000147 0.000000912 0.000000531 32 1 0.000001048 -0.000001127 0.000000175 33 1 0.000000950 0.000000218 0.000000694 34 1 -0.000000081 -0.000000002 -0.000000186 35 1 0.000000046 0.000001079 0.000000441 36 1 -0.000000007 0.000000266 0.000000083 37 1 0.000000076 -0.000000506 -0.000000167 38 1 -0.000000041 -0.000001245 -0.000000507 39 1 -0.000000636 -0.000001361 -0.000000947 40 1 -0.000000554 -0.000000633 -0.000000585 41 1 -0.000000290 0.000000092 -0.000000155 42 1 -0.000000061 0.000001113 0.000000398 43 1 0.000000277 0.000001441 0.000000744 44 1 0.000000677 0.000000468 0.000000602 45 1 0.000000507 0.000000030 0.000000308 46 1 -0.000000806 0.000000582 -0.000000326 47 1 -0.000000775 0.000001044 -0.000000034 48 1 -0.000000687 0.000001030 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000048 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= -2.77D-11 DEPred=-7.90D-12 R= 3.51D+00 Trust test= 3.51D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.00860045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 -0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15740 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 -0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 -0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 -0.00000 0.00000 -0.00002 -0.00002 1.27169 D6 -0.83567 -0.00000 0.00000 -0.00002 -0.00002 -0.83569 D7 -2.93453 -0.00000 0.00000 -0.00002 -0.00002 -2.93455 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 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0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.942661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978141 7.926401 6.673783 2 9 0 -1.988851 10.819405 2.821674 3 9 0 2.368145 9.375481 -0.054393 4 8 0 1.084412 8.418264 4.470430 5 7 0 1.125792 11.197743 5.089110 6 7 0 2.143752 10.918665 5.934771 7 7 0 2.701455 12.623922 4.566418 8 7 0 -0.492437 7.381505 6.490007 9 7 0 3.769478 4.254703 11.989884 10 6 0 3.060378 11.797157 5.582701 11 6 0 1.479466 12.213707 4.284229 12 6 0 -0.101772 10.427959 5.116088 13 6 0 -0.055052 9.191343 4.179924 14 6 0 -1.351276 8.339415 4.374020 15 6 0 -1.369250 7.118146 3.444033 16 6 0 -1.478487 7.879637 5.803459 17 6 0 -2.193912 7.228540 8.034214 18 6 0 -0.874602 7.012620 7.765498 19 6 0 2.985462 4.722446 11.278450 20 6 0 0.120964 6.429660 8.682224 21 6 0 -0.114487 6.371207 10.060152 22 6 0 0.818230 5.809910 10.914098 23 6 0 2.013896 5.301731 10.397131 24 6 0 2.264389 5.361709 9.023636 25 6 0 1.322412 5.922183 8.177887 26 6 0 0.070069 9.649267 2.730204 27 6 0 1.179234 9.294621 1.966533 28 6 0 1.283828 9.733949 0.658679 29 6 0 0.321191 10.524509 0.058041 30 6 0 -0.790607 10.885548 0.808429 31 6 0 -0.892531 10.445724 2.114779 32 1 0 4.019172 11.848584 6.079462 33 1 0 0.823885 12.619178 3.527252 34 1 0 0.912123 7.972862 5.323126 35 1 0 -2.207686 8.975060 4.140858 36 1 0 -2.744185 7.002710 8.934813 37 1 0 -1.027570 6.781951 10.475296 38 1 0 0.628895 5.770710 11.980347 39 1 0 3.191631 4.967497 8.624426 40 1 0 1.511132 5.963298 7.112429 41 1 0 1.954116 8.677041 2.399295 42 1 0 0.441629 10.846941 -0.968923 43 1 0 -1.578959 11.502578 0.394473 44 1 0 -0.929804 11.080976 4.841724 45 1 0 -0.239750 10.104708 6.147104 46 1 0 -0.487271 6.499176 3.616914 47 1 0 -2.260366 6.514505 3.627472 48 1 0 -1.377500 7.428155 2.397801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918018 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647691 4.234244 4.799819 0.000000 5 N 5.482256 3.871098 5.596401 2.847803 0.000000 6 N 5.977756 5.174904 6.188849 3.085207 1.352505 7 N 7.665866 5.319716 5.658212 4.506840 2.188586 8 N 2.551354 5.245481 7.415392 2.764057 4.375483 9 N 9.341984 12.661348 13.162474 9.004832 10.139801 10 C 7.255131 5.837292 6.174183 4.069215 2.084599 11 C 6.630325 4.014021 5.260125 3.820487 1.343540 12 C 4.117974 2.996436 5.825982 2.421318 1.449209 13 C 4.045227 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994433 5.875233 2.438870 3.849319 15 C 3.697713 3.804018 5.594879 2.960448 5.057136 16 C 1.734535 4.218263 7.165791 2.938628 4.278130 17 C 1.718370 6.333003 9.531384 4.986322 5.953877 18 C 2.540022 6.338340 8.789153 4.083019 5.355360 19 C 8.187359 11.551353 12.266423 7.976352 9.148540 20 C 3.984786 7.620185 9.489792 4.756257 6.054318 21 C 4.699643 8.700303 10.839426 6.072297 7.038821 22 C 6.072252 9.922806 11.637153 6.956668 7.940645 23 C 6.758154 10.190891 11.222981 6.760363 7.982906 24 C 6.291548 9.291976 9.926315 5.609506 7.129951 25 C 4.977346 7.977233 8.988284 4.475746 6.116432 26 C 5.273676 2.369966 3.620786 2.360645 3.012767 27 C 6.427596 3.618425 2.346101 2.654523 3.657215 28 C 7.590328 4.070281 1.346371 4.037356 4.668660 29 C 7.836057 3.613990 2.350091 4.948531 5.139288 30 C 6.924177 2.343784 3.605895 4.797233 4.700455 31 C 5.610817 1.356928 4.059894 3.683476 3.672302 32 H 8.043577 6.911493 6.816620 4.792588 3.126666 33 H 6.810155 3.412991 5.072918 4.313368 2.133313 34 H 4.118323 4.772391 5.745002 0.977321 3.240413 35 H 2.847629 2.278101 6.220828 3.355078 4.117229 36 H 2.453610 7.246252 10.609986 6.049187 6.882184 37 H 4.423347 8.706493 11.363610 6.572398 7.290213 38 H 6.768851 10.780687 12.682836 7.975957 8.785713 39 H 7.115209 9.734174 9.768846 5.796882 7.455342 40 H 4.919325 7.364933 7.983784 3.631681 5.625098 41 H 6.569768 4.507229 2.584536 2.261183 3.778249 42 H 8.867656 4.502956 2.590950 5.991510 6.106627 43 H 7.360467 2.554612 4.506179 5.763676 5.426621 44 H 4.183715 2.295779 6.144684 3.359310 2.073718 45 H 3.538530 3.824739 6.766938 2.721899 2.044207 46 H 4.193548 4.642362 5.468549 2.623276 5.181300 47 H 3.433462 4.388074 6.569963 3.939849 5.961138 48 H 4.592855 3.471887 4.882130 3.367064 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446266 6.433046 0.000000 9 N 9.149632 11.237987 7.628202 0.000000 10 C 1.317537 1.358380 5.739659 9.921866 0.000000 11 C 2.200613 1.319532 5.666041 11.312250 2.087780 12 C 2.439961 3.603119 3.364693 10.017222 3.477301 13 C 3.301192 4.419311 2.967036 9.999646 4.296971 14 C 4.615593 5.900733 2.476408 10.045317 5.734072 15 C 5.743597 6.938585 3.180584 10.374845 6.788862 16 C 4.730069 6.442859 1.300684 8.885558 5.999750 17 C 6.069598 8.068480 2.302822 7.749391 7.381717 18 C 5.264904 7.383021 1.381667 6.857042 6.568140 19 C 8.225358 10.371372 6.488110 1.157412 9.082880 20 C 5.638381 7.871955 2.467404 5.383559 6.859827 21 C 6.542002 8.786756 3.729543 4.825831 7.718049 22 C 7.256039 9.501071 4.874458 3.505118 8.324552 23 C 7.174920 9.385331 5.086530 2.591370 8.152572 24 C 6.358884 8.532148 4.254285 3.505622 7.340887 25 C 5.538141 7.736780 2.876149 4.827002 6.653633 26 C 4.022534 4.375436 4.426655 11.337046 4.657479 27 C 4.394852 4.490079 5.188094 11.514239 4.783102 28 C 5.475415 5.062810 6.534026 12.829528 5.626629 29 C 6.165472 5.513498 7.204905 13.912945 6.296400 30 C 5.906855 5.416542 6.681882 13.776335 6.201192 31 C 4.902553 4.865369 5.356504 12.553118 5.429396 32 H 2.098305 2.151006 6.362229 9.626135 1.081066 33 H 3.229541 2.145963 6.159857 12.257940 3.146822 34 H 3.250965 5.040504 1.919402 8.150758 4.394043 35 H 5.092223 6.131473 3.316624 10.936885 6.147816 36 H 6.944559 8.963030 3.345285 7.701481 8.241137 37 H 6.912747 9.107640 4.065509 5.629621 8.111788 38 H 8.083640 10.306715 5.830599 3.487353 9.119213 39 H 6.614280 8.679202 4.894439 3.488308 7.477538 40 H 5.132519 7.229312 2.532393 5.639946 6.226889 41 H 4.190516 4.564298 4.939428 10.715969 4.592713 42 H 7.110791 6.237345 8.277521 14.915188 7.119307 43 H 6.700330 6.081487 7.437694 14.683018 6.966199 44 H 3.266166 3.955062 4.073599 10.944288 4.121105 45 H 2.527587 4.182785 2.756314 9.188828 3.751504 46 H 5.641509 6.970082 3.005527 9.657339 6.672236 47 H 6.642026 7.926302 3.474387 10.554414 7.748525 48 H 6.090406 6.952466 4.187083 11.338882 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391210 1.551711 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918817 2.562576 1.535153 0.000000 16 C 5.462756 2.976873 2.526382 1.506942 2.481670 17 C 7.239335 4.809241 4.825233 3.916772 4.664977 18 C 6.686716 4.391034 4.274908 3.672837 4.350962 19 C 10.358867 8.947547 8.922154 8.919693 9.277984 20 C 7.392096 5.362214 5.284750 4.937133 5.489389 21 C 8.368798 6.395403 6.521793 6.142931 6.775351 22 C 9.241267 7.469251 7.585896 7.340149 7.892935 23 C 9.242759 7.657917 7.619928 7.538553 7.942960 24 C 8.368270 6.821623 6.596018 6.599901 6.886245 25 C 7.400575 5.630713 5.344953 5.240326 5.575369 26 C 3.313267 2.515617 1.525463 2.537334 2.997960 27 C 3.739374 3.584010 2.536381 3.621035 3.662625 28 C 4.396827 4.719113 3.806072 4.763639 4.651822 29 C 4.696345 5.076619 4.348426 5.118540 5.091743 30 C 4.358718 4.386320 3.844262 4.417078 4.634065 31 C 3.668603 3.103783 2.557277 3.122684 3.614824 32 H 3.131499 4.464129 5.221923 6.638111 7.639216 33 H 1.080373 2.860538 3.598412 4.874907 5.922679 34 H 4.402948 2.664273 1.930553 2.481560 3.076717 35 H 4.909631 2.738040 2.163825 1.091717 2.153292 36 H 8.162209 5.770386 5.884771 4.952557 5.661487 37 H 8.609211 6.547641 6.810483 6.305241 7.047583 38 H 10.073029 8.327179 8.544889 8.268951 8.869996 39 H 8.618374 7.278158 6.937970 7.076283 7.229343 40 H 6.860563 5.149761 4.633875 4.619329 4.804935 41 H 4.035626 3.830581 2.733478 3.865119 3.816594 42 H 5.526369 6.123576 5.431235 6.168405 6.054533 43 H 4.998986 5.062660 4.689748 5.088637 5.344814 44 H 2.720010 1.089653 2.184922 2.812925 4.225006 45 H 3.297557 1.089277 2.176728 2.737805 4.183528 46 H 6.080232 4.222732 2.784161 2.169376 1.091283 47 H 6.848253 4.710693 3.511989 2.171192 1.091842 48 H 5.884078 4.244455 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771720 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418956 25 C 4.161078 3.753897 2.487164 3.717337 1.398343 26 C 3.869691 6.254442 5.761813 10.288128 6.767200 27 C 4.877260 7.243173 6.561537 10.529912 7.377563 28 C 6.126795 8.530549 7.910204 11.865507 8.754875 29 C 6.576018 8.989354 8.553840 12.909681 9.549053 30 C 5.870179 8.219181 7.962879 12.722573 9.092994 31 C 4.531502 6.861747 6.611895 11.479007 7.764488 32 H 6.786235 7.985505 7.083664 8.881434 7.164854 33 H 5.739799 7.647142 7.230566 11.274389 8.085664 34 H 2.440169 4.189447 3.174844 7.094352 3.780336 35 H 2.120359 4.267170 4.332008 9.797894 5.703128 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820198 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644114 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673275 3.401507 40 H 3.784651 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145390 6.290316 9.774552 6.919996 42 H 7.639168 10.054619 9.629360 13.927622 10.618842 43 H 6.510985 8.775603 8.659552 13.611211 9.864636 44 H 3.387412 5.160545 5.010292 9.858583 6.122768 45 H 2.569728 3.956296 3.547287 8.105643 4.479166 46 H 2.769324 4.791360 4.198142 8.597428 5.102170 47 H 2.685114 4.464710 4.392234 9.448156 5.588242 48 H 3.436938 5.698730 5.407194 10.257789 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070641 9.025592 7.924990 6.718390 27 C 8.702111 9.608978 9.365619 8.151568 7.069282 28 C 10.082213 10.990382 10.724505 9.489493 8.430275 29 C 10.838910 11.846032 11.706385 10.526748 9.386999 30 C 10.316531 11.422566 11.444976 10.360281 9.132839 31 C 8.963035 10.091853 10.173758 9.140331 7.882238 32 H 7.933139 8.371698 8.094732 7.336687 6.840916 33 H 9.088260 10.046475 10.107245 9.217166 8.168640 34 H 5.104767 5.995511 5.839039 4.726576 3.538825 35 H 6.797027 8.065427 8.393810 7.543028 6.170838 36 H 2.929248 4.246309 5.260326 5.271298 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263457 9.056078 8.681110 7.414147 6.432760 42 H 11.915618 12.911998 12.743961 11.543892 10.425600 43 H 11.040878 12.198996 12.304970 11.266944 10.007012 44 H 7.076628 8.228821 8.539766 7.771825 6.543363 45 H 5.409868 6.502988 6.797812 6.086147 4.904890 46 H 6.455282 7.445019 7.325371 6.172366 4.940682 47 H 6.782677 7.941608 8.097433 7.135890 5.821805 48 H 7.837345 8.942442 8.944973 7.838064 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612857 6.429517 7.189281 7.200361 33 H 3.166054 3.689824 4.094486 4.083598 3.606114 34 H 3.200411 3.617335 4.999666 5.880580 5.636091 35 H 2.762729 4.037454 4.989204 5.046326 4.094285 36 H 7.308999 8.318835 9.600987 10.029790 9.215803 37 H 8.331433 9.142350 10.508227 11.151014 10.504475 38 H 10.045926 10.630019 12.013175 12.838796 12.368845 39 H 8.148924 8.191537 9.476914 10.606732 10.581652 40 H 5.904822 6.139065 7.477992 8.484397 8.322678 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988212 4.920622 4.975768 4.040426 45 H 3.461013 4.488533 5.708026 6.129239 5.423523 46 H 3.319632 3.649043 4.727759 5.433461 5.217266 47 H 4.007836 4.724257 5.633813 5.956962 5.404925 48 H 2.671946 3.194774 3.927327 4.236442 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466186 0.000000 33 H 3.108870 4.161424 0.000000 34 H 4.434559 5.024642 4.982088 0.000000 35 H 2.827982 7.126646 4.779805 3.483585 0.000000 36 H 7.861033 8.796507 8.574238 5.230112 5.211526 37 H 9.129059 8.394269 9.261557 5.632543 6.806431 38 H 11.022701 9.124417 10.880917 7.017713 8.931497 39 H 9.437524 7.383158 9.493978 5.012680 8.081804 40 H 7.130656 6.480269 7.591215 2.756586 5.632988 41 H 3.363420 5.278899 4.253253 3.182829 4.521333 42 H 3.383811 7.967549 4.847942 6.933366 6.052493 43 H 2.132504 7.986106 4.103018 6.554082 4.562789 44 H 2.800208 5.158835 2.677560 3.644834 2.561071 45 H 4.099031 4.602619 3.783847 2.559398 3.028844 46 H 4.242156 7.415413 6.259521 2.653528 3.060121 47 H 4.428735 8.596351 6.840298 3.881588 2.514094 48 H 3.069369 7.887896 5.750521 3.754545 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708584 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814965 10.099481 7.351490 5.456580 42 H 11.091055 12.233268 13.909952 11.582862 9.502739 43 H 9.723373 11.145014 13.113405 11.541141 9.239221 44 H 6.056205 7.087194 9.032630 8.286717 6.107774 45 H 4.864762 5.513132 7.318799 6.656007 4.598774 46 H 5.798901 6.885440 8.468973 6.399651 4.061946 47 H 5.351663 6.963046 8.869700 7.555597 5.164586 48 H 6.691888 8.110855 9.929650 8.105717 5.719941 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974882 4.514110 0.000000 45 H 4.571362 7.187003 6.069619 1.770110 0.000000 46 H 3.490854 6.387160 6.050615 4.763285 4.411687 47 H 4.893550 6.870052 5.983098 4.908917 4.829181 48 H 3.558003 5.131487 4.544759 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298965 0.0724521 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4496377240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000038 -0.000015 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1619 1400. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000093 0.000000885 0.000000290 2 9 0.000000431 0.000001095 0.000000663 3 9 -0.000000328 0.000000381 -0.000000115 4 8 -0.000000097 -0.000000092 -0.000000127 5 7 0.000000579 -0.000000151 0.000000016 6 7 0.000001081 -0.000000666 0.000000796 7 7 0.000000835 -0.000000758 0.000000480 8 7 -0.000000188 -0.000000139 -0.000000010 9 7 -0.000000486 -0.000002156 -0.000001161 10 6 0.000000776 -0.000000678 -0.000000015 11 6 0.000001367 0.000000406 0.000000560 12 6 0.000000163 -0.000000243 0.000000353 13 6 0.000000103 0.000000353 0.000000158 14 6 -0.000000261 0.000000462 0.000000229 15 6 -0.000000592 0.000001004 -0.000000053 16 6 -0.000000223 0.000000620 0.000000029 17 6 -0.000000112 0.000000376 0.000000015 18 6 -0.000000125 -0.000000133 -0.000000158 19 6 -0.000000422 -0.000001771 -0.000000953 20 6 -0.000000203 -0.000000487 -0.000000316 21 6 -0.000000072 -0.000000636 -0.000000374 22 6 -0.000000042 -0.000001101 -0.000000536 23 6 -0.000000446 -0.000001327 -0.000000762 24 6 -0.000000526 -0.000001241 -0.000000765 25 6 -0.000000392 -0.000000807 -0.000000572 26 6 -0.000000098 0.000000600 0.000000265 27 6 -0.000000045 0.000000381 -0.000000064 28 6 -0.000000274 0.000000606 0.000000211 29 6 -0.000000058 0.000000966 0.000000318 30 6 0.000000199 0.000001119 0.000000523 31 6 0.000000087 0.000000996 0.000000532 32 1 0.000000920 -0.000001152 0.000000153 33 1 0.000000917 0.000000137 0.000000685 34 1 -0.000000273 -0.000000154 -0.000000159 35 1 -0.000000001 0.000000993 0.000000321 36 1 -0.000000030 0.000000290 0.000000085 37 1 0.000000114 -0.000000446 -0.000000136 38 1 -0.000000014 -0.000001184 -0.000000514 39 1 -0.000000685 -0.000001444 -0.000000954 40 1 -0.000000572 -0.000000681 -0.000000568 41 1 -0.000000307 0.000000090 -0.000000173 42 1 -0.000000090 0.000001092 0.000000408 43 1 0.000000265 0.000001413 0.000000737 44 1 0.000000628 0.000000515 0.000000550 45 1 0.000000554 0.000000080 0.000000435 46 1 -0.000000743 0.000000522 -0.000000238 47 1 -0.000000760 0.000001053 -0.000000078 48 1 -0.000000647 0.000001011 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000724 RMS 0.000000147 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= 5.23D-11 DEPred=-2.94D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.51693207D-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= 2.87415797D-03 Quartic linear search produced a step of -0.81345. Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93231 0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61331 0.00000 -0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.425074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978125 7.926449 6.673798 2 9 0 -1.988851 10.819397 2.821669 3 9 0 2.368153 9.375482 -0.054389 4 8 0 1.084421 8.418277 4.470438 5 7 0 1.125776 11.197763 5.089104 6 7 0 2.143741 10.918698 5.934765 7 7 0 2.701425 12.623955 4.566405 8 7 0 -0.492435 7.381498 6.490007 9 7 0 3.769462 4.254648 11.989870 10 6 0 3.060358 11.797197 5.582690 11 6 0 1.479439 12.213727 4.284220 12 6 0 -0.101779 10.427965 5.116086 13 6 0 -0.055048 9.191347 4.179926 14 6 0 -1.351266 8.339410 4.374020 15 6 0 -1.369221 7.118132 3.444046 16 6 0 -1.478480 7.879644 5.803463 17 6 0 -2.193901 7.228581 8.034229 18 6 0 -0.874597 7.012631 7.765504 19 6 0 2.985449 4.722402 11.278440 20 6 0 0.120964 6.429656 8.682226 21 6 0 -0.114476 6.371219 10.060157 22 6 0 0.818236 5.809908 10.914099 23 6 0 2.013887 5.301700 10.397126 24 6 0 2.264369 5.361662 9.023627 25 6 0 1.322396 5.922150 8.177882 26 6 0 0.070074 9.649268 2.730205 27 6 0 1.179240 9.294623 1.966536 28 6 0 1.283833 9.733947 0.658680 29 6 0 0.321194 10.524502 0.058039 30 6 0 -0.790606 10.885539 0.808425 31 6 0 -0.892530 10.445719 2.114776 32 1 0 4.019152 11.848636 6.079449 33 1 0 0.823853 12.619190 3.527243 34 1 0 0.912127 7.972866 5.323128 35 1 0 -2.207680 8.975044 4.140847 36 1 0 -2.744171 7.002769 8.934834 37 1 0 -1.027548 6.781985 10.475306 38 1 0 0.628910 5.770721 11.980350 39 1 0 3.191599 4.967428 8.624413 40 1 0 1.511108 5.963253 7.112422 41 1 0 1.954124 8.677047 2.399301 42 1 0 0.441632 10.846931 -0.968925 43 1 0 -1.578960 11.502564 0.394467 44 1 0 -0.929818 11.080973 4.841723 45 1 0 -0.239752 10.104716 6.147103 46 1 0 -0.487243 6.499166 3.616947 47 1 0 -2.260338 6.514490 3.627475 48 1 0 -1.377455 7.428131 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917999 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647685 4.234244 4.799820 0.000000 5 N 5.482222 3.871089 5.596404 2.847806 0.000000 6 N 5.977728 5.174895 6.188849 3.085209 1.352505 7 N 7.665831 5.319701 5.658215 4.506844 2.188586 8 N 2.551354 5.245486 7.415393 2.764063 4.375501 9 N 9.341984 12.661359 13.162477 9.004838 10.139847 10 C 7.255101 5.837280 6.174182 4.069218 2.084599 11 C 6.630288 4.014006 5.260131 3.820492 1.343540 12 C 4.117939 2.996433 5.825985 2.421317 1.449209 13 C 4.045213 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994436 5.875231 2.438870 3.849320 15 C 3.697736 3.804031 5.594876 2.960442 5.057135 16 C 1.734535 4.218260 7.165790 2.938629 4.278126 17 C 1.718370 6.332991 9.531383 4.986318 5.953857 18 C 2.540022 6.338338 8.789154 4.083020 5.355365 19 C 8.187359 11.551363 12.266427 7.976358 9.148582 20 C 3.984786 7.620188 9.489794 4.756261 6.054338 21 C 4.699643 8.700303 10.839423 6.072294 7.038829 22 C 6.072253 9.922809 11.637152 6.956667 7.940662 23 C 6.758155 10.190899 11.222984 6.760369 7.982943 24 C 6.291547 9.291988 9.926324 5.609519 7.130002 25 C 4.977345 7.977243 8.988293 4.475760 6.116477 26 C 5.273666 2.369966 3.620786 2.360646 3.012764 27 C 6.427590 3.618425 2.346101 2.654525 3.657216 28 C 7.590322 4.070281 1.346371 4.037357 4.668660 29 C 7.836049 3.613990 2.350091 4.948532 5.139285 30 C 6.924165 2.343784 3.605895 4.797233 4.700449 31 C 5.610803 1.356928 4.059894 3.683476 3.672295 32 H 8.043550 6.911481 6.816617 4.792591 3.126666 33 H 6.810116 3.412974 5.072927 4.313372 2.133313 34 H 4.118316 4.772391 5.745001 0.977321 3.240428 35 H 2.847627 2.278103 6.220820 3.355078 4.117233 36 H 2.453610 7.246237 10.609984 6.049183 6.882158 37 H 4.423348 8.706489 11.363604 6.572389 7.290203 38 H 6.768852 10.780688 12.682832 7.975953 8.785723 39 H 7.115209 9.734189 9.768859 5.796901 7.455407 40 H 4.919324 7.364945 7.983797 3.631706 5.625157 41 H 6.569765 4.507229 2.584536 2.261185 3.778255 42 H 8.867648 4.502956 2.590950 5.991512 6.106624 43 H 7.360454 2.554612 4.506179 5.763677 5.426612 44 H 4.183669 2.295776 6.144691 3.359310 2.073718 45 H 3.538495 3.824739 6.766939 2.721895 2.044207 46 H 4.193563 4.642380 5.468563 2.623273 5.181302 47 H 3.433501 4.388081 6.569956 3.939848 5.961138 48 H 4.592880 3.471909 4.882114 3.367048 5.264917 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433066 0.000000 9 N 9.149690 11.238053 7.628201 0.000000 10 C 1.317537 1.358380 5.739683 9.921937 0.000000 11 C 2.200613 1.319532 5.666059 11.312303 2.087780 12 C 2.439961 3.603120 3.364704 10.017248 3.477301 13 C 3.301193 4.419311 2.967042 9.999656 4.296970 14 C 4.615596 5.900733 2.476406 10.045313 5.734073 15 C 5.743595 6.938583 3.180566 10.374812 6.788860 16 C 4.730070 6.442856 1.300684 8.885557 5.999750 17 C 6.069584 8.068462 2.302822 7.749392 7.381702 18 C 5.264915 7.383029 1.381667 6.857042 6.568152 19 C 8.225413 10.371433 6.488109 1.157412 9.082946 20 C 5.638409 7.871982 2.467404 5.383559 6.859858 21 C 6.542016 8.786770 3.729542 4.825831 7.718065 22 C 7.256064 9.501097 4.874458 3.505118 8.324582 23 C 7.174969 9.385384 5.086529 2.591370 8.152630 24 C 6.358951 8.532218 4.254284 3.505622 7.340964 25 C 5.538201 7.736839 2.876148 4.827002 6.653699 26 C 4.022530 4.375432 4.426659 11.337054 4.657474 27 C 4.394852 4.490080 5.188096 11.514245 4.783100 28 C 5.475412 5.062808 6.534028 12.829534 5.626625 29 C 6.165466 5.513490 7.204907 13.912952 6.296391 30 C 5.906848 5.416528 6.681885 13.776344 6.201181 31 C 4.902546 4.865358 5.356507 12.553127 5.429386 32 H 2.098305 2.151006 6.362255 9.626218 1.081065 33 H 3.229542 2.145963 6.159870 12.257987 3.146822 34 H 3.250984 5.040521 1.919405 8.150764 4.394062 35 H 5.092229 6.131474 3.316626 10.936889 6.147819 36 H 6.944537 8.963003 3.345285 7.701482 8.241114 37 H 6.912740 9.107632 4.065509 5.629621 8.111782 38 H 8.083655 10.306732 5.830599 3.487353 9.119233 39 H 6.614365 8.679292 4.894438 3.488307 7.477636 40 H 5.132595 7.229385 2.532391 5.639946 6.226970 41 H 4.190520 4.564305 4.939431 10.715974 4.592718 42 H 7.110785 6.237336 8.277523 14.915195 7.119297 43 H 6.700321 6.081470 7.437697 14.683027 6.966185 44 H 3.266166 3.955063 4.073606 10.944312 4.121106 45 H 2.527586 4.182785 2.756328 9.188852 3.751503 46 H 5.641509 6.970087 3.005497 9.657290 6.672237 47 H 6.642028 7.926300 3.474374 10.554384 7.748526 48 H 6.090396 6.952457 4.187065 11.338843 6.994740 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544395 1.563218 0.000000 15 C 5.897952 3.918817 2.562575 1.535153 0.000000 16 C 5.462751 2.976866 2.526380 1.506942 2.481670 17 C 7.239314 4.809219 4.825225 3.916771 4.664984 18 C 6.686720 4.391033 4.274908 3.672835 4.350953 19 C 10.358916 8.947572 8.922163 8.919689 9.277953 20 C 7.392116 5.362224 5.284754 4.937130 5.489370 21 C 8.368806 6.395404 6.521793 6.142929 6.775337 22 C 9.241287 7.469259 7.585898 7.340146 7.892916 23 C 9.242801 7.657938 7.619936 7.538550 7.942932 24 C 8.368326 6.821654 6.596031 6.599897 6.886210 25 C 7.400622 5.630741 5.344966 5.240323 5.575338 26 C 3.313264 2.515617 1.525463 2.537334 2.997964 27 C 3.739378 3.584012 2.536381 3.621033 3.662623 28 C 4.396829 4.719115 3.806072 4.763637 4.651822 29 C 4.696341 5.076619 4.348426 5.118539 5.091748 30 C 4.358708 4.386320 3.844262 4.417079 4.634075 31 C 3.668593 3.103782 2.557277 3.122685 3.614834 32 H 3.131498 4.464129 5.221923 6.638113 7.639213 33 H 1.080374 2.860539 3.598412 4.874904 5.922679 34 H 4.402962 2.664280 1.930554 2.481554 3.076698 35 H 4.909631 2.738046 2.163825 1.091717 2.153292 36 H 8.162180 5.770359 5.884761 4.952557 5.661498 37 H 8.609201 6.547630 6.810477 6.305240 7.047578 38 H 10.073041 8.327182 8.544888 8.268949 8.869980 39 H 8.618446 7.278198 6.937988 7.076279 7.229302 40 H 6.860623 5.149798 4.633894 4.619324 4.804897 41 H 4.035635 3.830584 2.733478 3.865116 3.816586 42 H 5.526365 6.123577 5.431235 6.168405 6.054539 43 H 4.998973 5.062659 4.689747 5.088638 5.344826 44 H 2.720011 1.089653 2.184922 2.812923 4.225007 45 H 3.297557 1.089277 2.176728 2.737808 4.183527 46 H 6.080238 4.222732 2.784165 2.169376 1.091283 47 H 6.848251 4.710693 3.511989 2.171191 1.091842 48 H 5.884073 4.244453 2.834366 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161076 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761813 10.288136 6.767203 27 C 4.877259 7.243170 6.561537 10.529917 7.377566 28 C 6.126794 8.530545 7.910204 11.865512 8.754878 29 C 6.576017 8.989349 8.553840 12.909687 9.549055 30 C 5.870177 8.219174 7.962878 12.722581 9.092997 31 C 4.531499 6.861739 6.611894 11.479016 7.764491 32 H 6.786237 7.985493 7.083678 8.881512 7.164890 33 H 5.739791 7.647119 7.230567 11.274432 8.085680 34 H 2.440167 4.189443 3.174844 7.094358 3.780340 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597053 2.932792 37 H 4.820198 2.742022 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.673000 3.401445 39 H 6.184529 5.870668 4.631904 2.673274 3.401507 40 H 3.784649 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290317 9.774557 6.919999 42 H 7.639166 10.054614 9.629360 13.927628 10.618845 43 H 6.510982 8.775594 8.659551 13.611220 9.864638 44 H 3.387400 5.160516 5.010285 9.858604 6.122774 45 H 2.569723 3.956272 3.547286 8.105667 4.479176 46 H 2.769318 4.791358 4.198121 8.597381 5.102137 47 H 2.685120 4.464730 4.392232 9.448128 5.588229 48 H 3.436938 5.698738 5.407185 10.257753 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070642 9.025598 7.925002 6.718401 27 C 8.702109 9.608978 9.365624 8.151578 7.069293 28 C 10.082211 10.990381 10.724510 9.489503 8.430284 29 C 10.838908 11.846033 11.706391 10.526757 9.387007 30 C 10.316530 11.422568 11.444982 10.360291 9.132848 31 C 8.963035 10.091855 10.173765 9.140342 7.882247 32 H 7.933159 8.371734 8.094800 7.336775 6.840990 33 H 9.088266 10.046492 10.107281 9.217214 8.168680 34 H 5.104766 5.995512 5.839045 4.726588 3.538838 35 H 6.797032 8.065432 8.393814 7.543029 6.170839 36 H 2.929249 4.246310 5.260328 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263454 9.056076 8.681114 7.414157 6.432771 42 H 11.915616 12.911998 12.743967 11.543901 10.425608 43 H 11.040878 12.198998 12.304977 11.266954 10.007020 44 H 7.076625 8.228826 8.539783 7.771851 6.543385 45 H 5.409869 6.502996 6.797833 6.086178 4.904918 46 H 6.455253 7.444984 7.325326 6.172316 4.940635 47 H 6.782672 7.941596 8.097408 7.135856 5.821774 48 H 7.837330 8.942421 8.944940 7.838024 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625822 5.612855 6.429511 7.189270 7.200349 33 H 3.166052 3.689830 4.094491 4.083596 3.606105 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762725 4.037449 4.989197 5.046320 4.094280 36 H 7.308991 8.318831 9.600983 10.029784 9.215794 37 H 8.331427 9.142343 10.508221 11.151008 10.504470 38 H 10.045925 10.630016 12.013172 12.838794 12.368844 39 H 8.148940 8.191553 9.476928 10.606746 10.581666 40 H 5.904838 6.139081 7.478006 8.484410 8.322690 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988217 4.920627 4.975773 4.040429 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319647 3.649055 4.727775 5.433482 5.217288 47 H 4.007835 4.724252 5.633808 5.956960 5.404926 48 H 2.671943 3.194759 3.927317 4.236443 3.850222 31 32 33 34 35 31 C 0.000000 32 H 6.466175 0.000000 33 H 3.108859 4.161423 0.000000 34 H 4.434559 5.024661 4.982100 0.000000 35 H 2.827979 7.126651 4.779802 3.483583 0.000000 36 H 7.861022 8.796487 8.574207 5.230108 5.211526 37 H 9.129054 8.394265 9.261546 5.632537 6.806438 38 H 11.022701 9.124441 10.880926 7.017710 8.931503 39 H 9.437539 7.383272 9.494041 5.012697 8.081804 40 H 7.130669 6.480358 7.591266 2.756609 5.632986 41 H 3.363420 5.278902 4.253264 3.182828 4.521327 42 H 3.383811 7.967537 4.847940 6.933365 6.052486 43 H 2.132504 7.986091 4.103005 6.554082 4.562786 44 H 2.800210 5.158835 2.677561 3.644838 2.561073 45 H 4.099032 4.602618 3.783848 2.559403 3.028856 46 H 4.242175 7.415413 6.259529 2.653504 3.060122 47 H 4.428737 8.596352 6.840295 3.881576 2.514089 48 H 3.069381 7.887883 5.750519 3.754518 2.473942 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814958 10.099477 7.351506 5.456597 42 H 11.091049 12.233262 13.909950 11.582876 9.502751 43 H 9.723361 11.145010 13.113406 11.541155 9.239233 44 H 6.056170 7.087179 9.032631 8.286752 6.107803 45 H 4.864734 5.513121 7.318801 6.656046 4.598811 46 H 5.798902 6.885420 8.468940 6.399595 4.061892 47 H 5.351689 6.963053 8.869694 7.555554 5.164545 48 H 6.691901 8.110850 9.929632 8.105671 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974887 4.514112 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490860 6.387182 6.050638 4.763287 4.411681 47 H 4.893542 6.870049 5.983101 4.908915 4.829183 48 H 3.557979 5.131489 4.544777 4.417731 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494395595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000026 0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000034 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3405 3293. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000037 0.000000619 0.000000217 2 9 0.000000372 0.000001109 0.000000678 3 9 -0.000000388 0.000000397 -0.000000076 4 8 -0.000000167 -0.000000136 -0.000000120 5 7 0.000000822 -0.000000154 0.000000371 6 7 0.000000678 -0.000000597 0.000000190 7 7 0.000001049 -0.000000488 0.000000390 8 7 -0.000000140 0.000000161 -0.000000008 9 7 -0.000000475 -0.000002123 -0.000001142 10 6 0.000000930 -0.000000827 0.000000345 11 6 0.000000873 -0.000000108 0.000000563 12 6 0.000000459 0.000000188 0.000000392 13 6 0.000000124 0.000000284 0.000000195 14 6 -0.000000154 0.000000599 0.000000139 15 6 -0.000000700 0.000000884 -0.000000062 16 6 -0.000000265 0.000000438 0.000000061 17 6 -0.000000080 0.000000293 0.000000058 18 6 -0.000000177 -0.000000102 -0.000000177 19 6 -0.000000413 -0.000001781 -0.000000957 20 6 -0.000000214 -0.000000495 -0.000000321 21 6 -0.000000100 -0.000000683 -0.000000322 22 6 -0.000000144 -0.000001070 -0.000000513 23 6 -0.000000366 -0.000001342 -0.000000774 24 6 -0.000000492 -0.000001205 -0.000000786 25 6 -0.000000401 -0.000000767 -0.000000590 26 6 -0.000000031 0.000000533 0.000000216 27 6 -0.000000158 0.000000397 0.000000036 28 6 -0.000000169 0.000000583 0.000000096 29 6 -0.000000063 0.000000953 0.000000349 30 6 0.000000151 0.000001143 0.000000564 31 6 0.000000151 0.000000930 0.000000464 32 1 0.000001020 -0.000001141 0.000000171 33 1 0.000000956 0.000000198 0.000000673 34 1 -0.000000179 -0.000000044 -0.000000159 35 1 0.000000037 0.000001067 0.000000391 36 1 -0.000000036 0.000000260 0.000000070 37 1 0.000000098 -0.000000484 -0.000000152 38 1 -0.000000025 -0.000001205 -0.000000509 39 1 -0.000000659 -0.000001400 -0.000000953 40 1 -0.000000556 -0.000000667 -0.000000567 41 1 -0.000000304 0.000000088 -0.000000160 42 1 -0.000000068 0.000001107 0.000000400 43 1 0.000000277 0.000001435 0.000000742 44 1 0.000000665 0.000000478 0.000000589 45 1 0.000000502 0.000000039 0.000000326 46 1 -0.000000756 0.000000567 -0.000000301 47 1 -0.000000755 0.000001045 -0.000000031 48 1 -0.000000690 0.000001027 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000039 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= -3.18D-11 DEPred=-6.43D-11 R= 4.95D-01 Trust test= 4.95D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.93432790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 0.00000 0.00000 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0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.313255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926421 6.673787 2 9 0 -1.988852 10.819398 2.821672 3 9 0 2.368152 9.375490 -0.054391 4 8 0 1.084417 8.418269 4.470433 5 7 0 1.125780 11.197752 5.089111 6 7 0 2.143740 10.918681 5.934775 7 7 0 2.701433 12.623943 4.566425 8 7 0 -0.492435 7.381497 6.490003 9 7 0 3.769470 4.254678 11.989879 10 6 0 3.060360 11.797180 5.582709 11 6 0 1.479448 12.213719 4.284233 12 6 0 -0.101779 10.427959 5.116087 13 6 0 -0.055050 9.191343 4.179923 14 6 0 -1.351270 8.339408 4.374016 15 6 0 -1.369233 7.118137 3.444033 16 6 0 -1.478483 7.879635 5.803457 17 6 0 -2.193905 7.228559 8.034218 18 6 0 -0.874598 7.012624 7.765498 19 6 0 2.985456 4.722426 11.278446 20 6 0 0.120966 6.429658 8.682223 21 6 0 -0.114467 6.371243 10.060156 22 6 0 0.818248 5.809940 10.914101 23 6 0 2.013892 5.301716 10.397128 24 6 0 2.264366 5.361656 9.023627 25 6 0 1.322392 5.922137 8.177879 26 6 0 0.070072 9.649268 2.730204 27 6 0 1.179240 9.294625 1.966534 28 6 0 1.283833 9.733953 0.658680 29 6 0 0.321193 10.524510 0.058041 30 6 0 -0.790606 10.885546 0.808428 31 6 0 -0.892530 10.445721 2.114778 32 1 0 4.019152 11.848615 6.079472 33 1 0 0.823866 12.619186 3.527255 34 1 0 0.912125 7.972862 5.323125 35 1 0 -2.207682 8.975047 4.140849 36 1 0 -2.744175 7.002739 8.934822 37 1 0 -1.027533 6.782022 10.475304 38 1 0 0.628929 5.770771 11.980354 39 1 0 3.191591 4.967409 8.624413 40 1 0 1.511098 5.963222 7.112418 41 1 0 1.954123 8.677047 2.399297 42 1 0 0.441632 10.846942 -0.968922 43 1 0 -1.578959 11.502573 0.394471 44 1 0 -0.929815 11.080970 4.841722 45 1 0 -0.239756 10.104707 6.147103 46 1 0 -0.487252 6.499171 3.616921 47 1 0 -2.260347 6.514493 3.627468 48 1 0 -1.377477 7.428142 2.397800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918006 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234243 4.799821 0.000000 5 N 5.482234 3.871093 5.596404 2.847806 0.000000 6 N 5.977736 5.174899 6.188854 3.085210 1.352505 7 N 7.665843 5.319711 5.658222 4.506845 2.188586 8 N 2.551354 5.245482 7.415393 2.764059 4.375490 9 N 9.341984 12.661352 13.162478 9.004835 10.139820 10 C 7.255109 5.837287 6.174191 4.069219 2.084599 11 C 6.630302 4.014015 5.260133 3.820492 1.343540 12 C 4.117952 2.996433 5.825984 2.421318 1.449209 13 C 4.045219 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875232 2.438870 3.849320 15 C 3.697727 3.804023 5.594878 2.960445 5.057136 16 C 1.734535 4.218260 7.165791 2.938628 4.278127 17 C 1.718370 6.332994 9.531384 4.986318 5.953860 18 C 2.540022 6.338336 8.789154 4.083018 5.355357 19 C 8.187359 11.551356 12.266428 7.976355 9.148557 20 C 3.984786 7.620184 9.489794 4.756257 6.054322 21 C 4.699644 8.700290 10.839417 6.072285 7.038798 22 C 6.072253 9.922796 11.637146 6.956658 7.940630 23 C 6.758154 10.190893 11.222984 6.760365 7.982920 24 C 6.291547 9.291989 9.926331 5.609522 7.129994 25 C 4.977344 7.977246 8.988300 4.475764 6.116474 26 C 5.273670 2.369966 3.620786 2.360646 3.012767 27 C 6.427593 3.618424 2.346101 2.654525 3.657217 28 C 7.590325 4.070281 1.346371 4.037357 4.668662 29 C 7.836052 3.613990 2.350091 4.948532 5.139288 30 C 6.924170 2.343784 3.605895 4.797233 4.700453 31 C 5.610808 1.356928 4.059894 3.683476 3.672300 32 H 8.043556 6.911488 6.816629 4.792593 3.126666 33 H 6.810132 3.412985 5.072925 4.313372 2.133313 34 H 4.118317 4.772389 5.745003 0.977321 3.240421 35 H 2.847628 2.278100 6.220824 3.355078 4.117230 36 H 2.453610 7.246240 10.609985 6.049183 6.882163 37 H 4.423349 8.706470 11.363592 6.572375 7.290164 38 H 6.768853 10.780671 12.682822 7.975941 8.785682 39 H 7.115208 9.734196 9.768873 5.796910 7.455408 40 H 4.919322 7.364957 7.983812 3.631721 5.625170 41 H 6.569767 4.507229 2.584536 2.261185 3.778254 42 H 8.867651 4.502956 2.590950 5.991512 6.106627 43 H 7.360458 2.554612 4.506179 5.763676 5.426617 44 H 4.183688 2.295775 6.144687 3.359310 2.073718 45 H 3.538506 3.824737 6.766939 2.721898 2.044207 46 H 4.193560 4.642368 5.468554 2.623274 5.181301 47 H 3.433485 4.388077 6.569961 3.939848 5.961138 48 H 4.592868 3.471895 4.882125 3.367059 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446275 6.433054 0.000000 9 N 9.149656 11.238014 7.628202 0.000000 10 C 1.317537 1.358380 5.739668 9.921895 0.000000 11 C 2.200613 1.319532 5.666049 11.312272 2.087780 12 C 2.439961 3.603120 3.364697 10.017234 3.477301 13 C 3.301193 4.419313 2.967038 9.999651 4.296972 14 C 4.615594 5.900734 2.476407 10.045315 5.734074 15 C 5.743597 6.938587 3.180576 10.374832 6.788863 16 C 4.730068 6.442857 1.300684 8.885558 5.999748 17 C 6.069582 8.068463 2.302822 7.749391 7.381700 18 C 5.264902 7.383019 1.381667 6.857042 6.568139 19 C 8.225380 10.371396 6.488109 1.157412 9.082906 20 C 5.638387 7.871961 2.467404 5.383559 6.859834 21 C 6.541976 8.786730 3.729540 4.825831 7.718022 22 C 7.256022 9.501053 4.874456 3.505118 8.324534 23 C 7.174939 9.385351 5.086530 2.591370 8.152594 24 C 6.358938 8.532204 4.254288 3.505622 7.340947 25 C 5.538193 7.736832 2.876153 4.827002 6.653689 26 C 4.022534 4.375439 4.426656 11.337050 4.657481 27 C 4.394856 4.490086 5.188095 11.514244 4.783107 28 C 5.475418 5.062816 6.534027 12.829533 5.626634 29 C 6.165473 5.513501 7.204906 13.912949 6.296402 30 C 5.906854 5.416540 6.681883 13.776340 6.201191 31 C 4.902551 4.865368 5.356505 12.553122 5.429395 32 H 2.098306 2.151006 6.362240 9.626169 1.081066 33 H 3.229542 2.145963 6.159863 12.257960 3.146822 34 H 3.250976 5.040514 1.919402 8.150762 4.394054 35 H 5.092225 6.131473 3.316625 10.936887 6.147817 36 H 6.944537 8.963006 3.345285 7.701479 8.241114 37 H 6.912692 9.107584 4.065504 5.629621 8.111730 38 H 8.083604 10.306677 5.830596 3.487353 9.119174 39 H 6.614362 8.679288 4.894444 3.488307 7.477631 40 H 5.132607 7.229397 2.532400 5.639946 6.226981 41 H 4.190523 4.564308 4.939431 10.715974 4.592722 42 H 7.110792 6.237348 8.277522 14.915193 7.119309 43 H 6.700327 6.081483 7.437695 14.683022 6.966195 44 H 3.266166 3.955062 4.073602 10.944299 4.121105 45 H 2.527586 4.182785 2.756319 9.188839 3.751503 46 H 5.641510 6.970087 3.005516 9.657321 6.672239 47 H 6.642027 7.926303 3.474380 10.554401 7.748527 48 H 6.090404 6.952467 4.187076 11.338868 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799094 2.544394 1.563218 0.000000 15 C 5.897955 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976868 2.526381 1.506942 2.481671 17 C 7.239318 4.809225 4.825227 3.916772 4.664984 18 C 6.686713 4.391030 4.274906 3.672836 4.350960 19 C 10.358887 8.947558 8.922159 8.919692 9.277972 20 C 7.392100 5.362215 5.284750 4.937132 5.489383 21 C 8.368774 6.395383 6.521781 6.142926 6.775350 22 C 9.241251 7.469238 7.585887 7.340145 7.892931 23 C 9.242775 7.657925 7.619931 7.538552 7.942949 24 C 8.368317 6.821652 6.596034 6.599903 6.886228 25 C 7.400619 5.630743 5.344970 5.240329 5.575353 26 C 3.313270 2.515617 1.525463 2.537334 2.997961 27 C 3.739380 3.584011 2.536381 3.621034 3.662624 28 C 4.396833 4.719114 3.806072 4.763638 4.651822 29 C 4.696348 5.076619 4.348426 5.118540 5.091745 30 C 4.358716 4.386319 3.844262 4.417078 4.634069 31 C 3.668601 3.103782 2.557277 3.122684 3.614828 32 H 3.131499 4.464129 5.221925 6.638113 7.639218 33 H 1.080373 2.860539 3.598413 4.874907 5.922681 34 H 4.402956 2.664276 1.930552 2.481556 3.076708 35 H 4.909631 2.738041 2.163825 1.091717 2.153292 36 H 8.162186 5.770366 5.884764 4.952557 5.661496 37 H 8.609160 6.547601 6.810460 6.305233 7.047588 38 H 10.072996 8.327154 8.544873 8.268945 8.869995 39 H 8.618446 7.278203 6.937996 7.076288 7.229321 40 H 6.860637 5.149814 4.633908 4.619335 4.804912 41 H 4.035635 3.830583 2.733478 3.865118 3.816591 42 H 5.526372 6.123576 5.431235 6.168405 6.054535 43 H 4.998983 5.062658 4.689747 5.088637 5.344819 44 H 2.720011 1.089653 2.184922 2.812923 4.225005 45 H 3.297556 1.089277 2.176728 2.737805 4.183527 46 H 6.080236 4.222732 2.784162 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433958 2.792189 24 C 5.542440 4.933603 3.763201 2.452099 2.418956 25 C 4.161080 3.753894 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761812 10.288132 6.767201 27 C 4.877260 7.243171 6.561537 10.529916 7.377565 28 C 6.126795 8.530547 7.910204 11.865511 8.754877 29 C 6.576017 8.989351 8.553839 12.909685 9.549053 30 C 5.870178 8.219176 7.962877 12.722577 9.092994 31 C 4.531500 6.861740 6.611892 11.479011 7.764488 32 H 6.786234 7.985488 7.083663 8.881465 7.164863 33 H 5.739795 7.647125 7.230562 11.274407 8.085668 34 H 2.440167 4.189443 3.174842 7.094355 3.780337 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820194 2.742028 2.723897 4.581599 2.158321 38 H 6.858757 5.066115 4.644115 2.672999 3.401445 39 H 6.184533 5.870664 4.631904 2.673274 3.401507 40 H 3.784655 4.022168 2.686876 4.590108 2.148096 41 H 4.899689 7.145390 6.290317 9.774557 6.919999 42 H 7.639167 10.054616 9.629359 13.927626 10.618843 43 H 6.510982 8.775596 8.659550 13.611215 9.864635 44 H 3.387406 5.160526 5.010285 9.858592 6.122768 45 H 2.569724 3.956277 3.547281 8.105653 4.479167 46 H 2.769324 4.791365 4.198137 8.597411 5.102160 47 H 2.685117 4.464724 4.392235 9.448143 5.588237 48 H 3.436938 5.698737 5.407192 10.257775 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031668 9.070633 9.025595 7.925006 6.718406 27 C 8.702101 9.608970 9.365623 8.151584 7.069299 28 C 10.082203 10.990374 10.724509 9.489509 8.430290 29 C 10.838899 11.846024 11.706388 10.526762 9.387013 30 C 10.316519 11.422557 11.444978 10.360295 9.132853 31 C 8.963024 10.091844 10.173760 9.140346 7.882252 32 H 7.933111 8.371680 8.094758 7.336754 6.840977 33 H 9.088237 10.046460 10.107259 9.217207 8.168678 34 H 5.104756 5.995503 5.839042 4.726592 3.538844 35 H 6.797025 8.065427 8.393812 7.543033 6.170843 36 H 2.929254 4.246313 5.260325 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263447 9.056070 8.681114 7.414164 6.432778 42 H 11.915608 12.911990 12.743965 11.543907 10.425614 43 H 11.040867 12.198987 12.304972 11.266958 10.007025 44 H 7.076608 8.228807 8.539773 7.771852 6.543389 45 H 5.409846 6.502974 6.797820 6.086177 4.904921 46 H 6.455278 7.445012 7.325355 6.172343 4.940660 47 H 6.782684 7.941610 8.097422 7.135867 5.821783 48 H 7.837342 8.942437 8.944961 7.838047 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612863 6.429522 7.189283 7.200360 33 H 3.166056 3.689830 4.094491 4.083600 3.606112 34 H 3.200411 3.617336 4.999666 5.880580 5.636090 35 H 2.762726 4.037451 4.989200 5.046322 4.094281 36 H 7.308994 8.318832 9.600985 10.029786 9.215796 37 H 8.331411 9.142330 10.508207 11.150993 10.504453 38 H 10.045911 10.630004 12.013160 12.838781 12.368829 39 H 8.148950 8.191564 9.476940 10.606757 10.581676 40 H 5.904853 6.139096 7.478021 8.484424 8.322704 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920623 4.975769 4.040425 45 H 3.461014 4.488534 5.708027 6.129240 5.423522 46 H 3.319637 3.649047 4.727764 5.433468 5.217274 47 H 4.007836 4.724256 5.633812 5.956962 5.404926 48 H 2.671945 3.194769 3.927324 4.236443 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434558 5.024654 4.982095 0.000000 35 H 2.827979 7.126648 4.779804 3.483583 0.000000 36 H 7.861025 8.796484 8.574216 5.230107 5.211526 37 H 9.129037 8.394208 9.261509 5.632523 6.806426 38 H 11.022685 9.124375 10.880886 7.017699 8.931494 39 H 9.437548 7.383264 9.494042 5.012706 8.081811 40 H 7.130682 6.480368 7.591280 2.756626 5.632995 41 H 3.363420 5.278909 4.253261 3.182831 4.521330 42 H 3.383811 7.967551 4.847944 6.933366 6.052488 43 H 2.132504 7.986102 4.103014 6.554082 4.562786 44 H 2.800207 5.158834 2.677560 3.644836 2.561070 45 H 4.099030 4.602618 3.783847 2.559401 3.028848 46 H 4.242163 7.415416 6.259525 2.653517 3.060122 47 H 4.428736 8.596353 6.840299 3.881581 2.514093 48 H 3.069374 7.887896 5.750523 3.754534 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317037 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744376 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814946 10.099467 7.351518 5.456613 42 H 11.091051 12.233247 13.909937 11.582887 9.502765 43 H 9.723365 11.144992 13.113390 11.541164 9.239246 44 H 6.056182 7.087154 9.032605 8.286759 6.107820 45 H 4.864740 5.513089 7.318772 6.656053 4.598828 46 H 5.798909 6.885442 8.468969 6.399622 4.061913 47 H 5.351681 6.963064 8.869709 7.555565 5.164549 48 H 6.691897 8.110857 9.929647 8.105696 5.719919 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974883 4.514109 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490855 6.387167 6.050623 4.763285 4.411685 47 H 4.893547 6.870051 5.983100 4.908915 4.829180 48 H 3.557995 5.131488 4.544766 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494720475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000038 -0.000003 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2453 1409. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000067 0.000000792 0.000000328 2 9 0.000000297 0.000001162 0.000000645 3 9 -0.000000367 0.000000399 -0.000000086 4 8 -0.000000115 0.000000049 -0.000000213 5 7 0.000000383 -0.000000217 0.000000386 6 7 0.000000966 -0.000000641 0.000000453 7 7 0.000001008 -0.000000655 0.000000633 8 7 -0.000000291 -0.000000045 -0.000000223 9 7 -0.000000491 -0.000002140 -0.000001160 10 6 0.000000903 -0.000000621 -0.000000016 11 6 0.000001196 0.000000001 0.000000417 12 6 0.000000503 0.000000115 0.000000342 13 6 -0.000000040 0.000000274 0.000000163 14 6 -0.000000213 0.000000646 0.000000117 15 6 -0.000000672 0.000000845 -0.000000082 16 6 0.000000079 0.000000473 0.000000192 17 6 -0.000000063 0.000000284 0.000000068 18 6 -0.000000126 -0.000000024 -0.000000102 19 6 -0.000000403 -0.000001769 -0.000000976 20 6 -0.000000252 -0.000000526 -0.000000384 21 6 -0.000000067 -0.000000702 -0.000000353 22 6 -0.000000195 -0.000001152 -0.000000583 23 6 -0.000000349 -0.000001365 -0.000000733 24 6 -0.000000504 -0.000001120 -0.000000778 25 6 -0.000000465 -0.000000716 -0.000000530 26 6 0.000000102 0.000000589 0.000000251 27 6 -0.000000165 0.000000369 0.000000044 28 6 -0.000000288 0.000000591 0.000000133 29 6 -0.000000001 0.000000959 0.000000375 30 6 0.000000133 0.000001122 0.000000499 31 6 0.000000202 0.000000950 0.000000460 32 1 0.000000948 -0.000001185 0.000000166 33 1 0.000000901 0.000000204 0.000000658 34 1 -0.000000148 -0.000000231 -0.000000039 35 1 -0.000000004 0.000000947 0.000000390 36 1 -0.000000057 0.000000261 0.000000094 37 1 0.000000036 -0.000000526 -0.000000144 38 1 -0.000000075 -0.000001284 -0.000000534 39 1 -0.000000630 -0.000001324 -0.000000947 40 1 -0.000000496 -0.000000562 -0.000000610 41 1 -0.000000299 0.000000080 -0.000000141 42 1 -0.000000072 0.000001096 0.000000398 43 1 0.000000255 0.000001434 0.000000739 44 1 0.000000642 0.000000476 0.000000580 45 1 0.000000534 0.000000052 0.000000398 46 1 -0.000000760 0.000000571 -0.000000232 47 1 -0.000000763 0.000001050 -0.000000071 48 1 -0.000000654 0.000001014 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 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= -2.09D-11 DEPred=-1.31D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.18154151D-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= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14209 A41 2.15741 0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27169 0.00000 0.00000 0.00000 0.00000 1.27170 D6 -0.83568 -0.00000 0.00000 0.00000 0.00000 -0.83568 D7 -2.93454 0.00000 0.00000 0.00000 0.00000 -2.93454 D8 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11833 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 0.00000 0.00000 0.00001 0.00001 0.03450 D14 -1.55881 -0.00000 0.00000 0.00000 0.00000 -1.55881 D15 2.58203 0.00000 0.00000 0.00000 0.00000 2.58204 D16 0.54245 0.00000 0.00000 0.00000 0.00000 0.54245 D17 1.55323 -0.00000 0.00000 -0.00001 -0.00001 1.55322 D18 -0.58911 -0.00000 0.00000 -0.00001 -0.00001 -0.58912 D19 -2.62870 -0.00000 0.00000 -0.00001 -0.00001 -2.62871 D20 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14055 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.028745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926449 6.673803 2 9 0 -1.988852 10.819395 2.821663 3 9 0 2.368157 9.375472 -0.054385 4 8 0 1.084419 8.418280 4.470442 5 7 0 1.125778 11.197768 5.089100 6 7 0 2.143742 10.918705 5.934763 7 7 0 2.701429 12.623955 4.566395 8 7 0 -0.492434 7.381505 6.490012 9 7 0 3.769461 4.254635 11.989866 10 6 0 3.060360 11.797202 5.582684 11 6 0 1.479443 12.213727 4.284210 12 6 0 -0.101778 10.427972 5.116084 13 6 0 -0.055049 9.191351 4.179928 14 6 0 -1.351269 8.339417 4.374026 15 6 0 -1.369231 7.118140 3.444050 16 6 0 -1.478480 7.879651 5.803469 17 6 0 -2.193901 7.228580 8.034232 18 6 0 -0.874597 7.012634 7.765508 19 6 0 2.985449 4.722393 11.278437 20 6 0 0.120965 6.429658 8.682228 21 6 0 -0.114485 6.371196 10.060157 22 6 0 0.818227 5.809882 10.914097 23 6 0 2.013887 5.301695 10.397124 24 6 0 2.264379 5.361682 9.023629 25 6 0 1.322407 5.922172 8.177886 26 6 0 0.070074 9.649267 2.730206 27 6 0 1.179242 9.294620 1.966539 28 6 0 1.283836 9.733939 0.658683 29 6 0 0.321197 10.524491 0.058037 30 6 0 -0.790604 10.885530 0.808420 31 6 0 -0.892529 10.445715 2.114773 32 1 0 4.019154 11.848641 6.079444 33 1 0 0.823859 12.619187 3.527231 34 1 0 0.912126 7.972873 5.323135 35 1 0 -2.207681 8.975054 4.140856 36 1 0 -2.744172 7.002765 8.934837 37 1 0 -1.027564 6.781945 10.475305 38 1 0 0.628893 5.770675 11.980346 39 1 0 3.191617 4.967464 8.624415 40 1 0 1.511126 5.963294 7.112428 41 1 0 1.954126 8.677046 2.399308 42 1 0 0.441636 10.846916 -0.968929 43 1 0 -1.578958 11.502552 0.394458 44 1 0 -0.929817 11.080980 4.841718 45 1 0 -0.239752 10.104726 6.147103 46 1 0 -0.487250 6.499176 3.616941 47 1 0 -2.260344 6.514496 3.627489 48 1 0 -1.377477 7.428139 2.397815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918006 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647684 4.234244 4.799819 0.000000 5 N 5.482230 3.871093 5.596401 2.847806 0.000000 6 N 5.977735 5.174900 6.188846 3.085211 1.352506 7 N 7.665839 5.319706 5.658207 4.506843 2.188586 8 N 2.551354 5.245488 7.415391 2.764060 4.375503 9 N 9.341984 12.661366 13.162469 9.004838 10.139858 10 C 7.255107 5.837285 6.174177 4.069218 2.084599 11 C 6.630297 4.014011 5.260124 3.820490 1.343540 12 C 4.117947 2.996436 5.825983 2.421318 1.449209 13 C 4.045216 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849319 15 C 3.697730 3.804021 5.594878 2.960446 5.057135 16 C 1.734535 4.218263 7.165790 2.938627 4.278128 17 C 1.718370 6.332999 9.531382 4.986318 5.953866 18 C 2.540023 6.338344 8.789151 4.083018 5.355371 19 C 8.187359 11.551369 12.266419 7.976358 9.148593 20 C 3.984786 7.620193 9.489789 4.756259 6.054345 21 C 4.699643 8.700317 10.839425 6.072300 7.038853 22 C 6.072252 9.922822 11.637152 6.956672 7.940685 23 C 6.758155 10.190905 11.222977 6.760368 7.982953 24 C 6.291548 9.291985 9.926309 5.609510 7.129995 25 C 4.977346 7.977239 8.988278 4.475749 6.116467 26 C 5.273669 2.369967 3.620786 2.360646 3.012764 27 C 6.427592 3.618425 2.346101 2.654524 3.657214 28 C 7.590324 4.070281 1.346371 4.037356 4.668659 29 C 7.836053 3.613990 2.350091 4.948531 5.139285 30 C 6.924171 2.343783 3.605894 4.797233 4.700451 31 C 5.610809 1.356928 4.059894 3.683476 3.672298 32 H 8.043556 6.911485 6.816613 4.792591 3.126666 33 H 6.810125 3.412979 5.072920 4.313370 2.133313 34 H 4.118316 4.772392 5.745000 0.977321 3.240426 35 H 2.847627 2.278102 6.220826 3.355078 4.117229 36 H 2.453610 7.246245 10.609983 6.049182 6.882169 37 H 4.423347 8.706510 11.363612 6.572400 7.290238 38 H 6.768851 10.780706 12.682836 7.975961 8.785755 39 H 7.115209 9.734181 9.768837 5.796887 7.455389 40 H 4.919325 7.364933 7.983775 3.631683 5.625128 41 H 6.569766 4.507230 2.584536 2.261183 3.778251 42 H 8.867652 4.502956 2.590949 5.991511 6.106624 43 H 7.360459 2.554612 4.506179 5.763676 5.426616 44 H 4.183680 2.295780 6.144689 3.359310 2.073718 45 H 3.538502 3.824742 6.766938 2.721896 2.044207 46 H 4.193564 4.642366 5.468552 2.623274 5.181300 47 H 3.433490 4.388076 6.569962 3.939848 5.961138 48 H 4.592871 3.471893 4.882126 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446291 6.433066 0.000000 9 N 9.149703 11.238066 7.628201 0.000000 10 C 1.317537 1.358380 5.739683 9.921951 0.000000 11 C 2.200613 1.319532 5.666059 11.312314 2.087780 12 C 2.439962 3.603120 3.364707 10.017258 3.477301 13 C 3.301194 4.419310 2.967042 9.999658 4.296970 14 C 4.615596 5.900731 2.476407 10.045314 5.734073 15 C 5.743598 6.938582 3.180569 10.374815 6.788862 16 C 4.730072 6.442858 1.300683 8.885557 5.999751 17 C 6.069591 8.068471 2.302822 7.749392 7.381710 18 C 5.264920 7.383035 1.381667 6.857042 6.568157 19 C 8.225425 10.371444 6.488109 1.157412 9.082958 20 C 5.638416 7.871988 2.467404 5.383559 6.859865 21 C 6.542041 8.786796 3.729544 4.825831 7.718091 22 C 7.256089 9.501124 4.874460 3.505118 8.324609 23 C 7.174980 9.385393 5.086529 2.591370 8.152640 24 C 6.358943 8.532207 4.254282 3.505622 7.340954 25 C 5.538189 7.736825 2.876146 4.827002 6.653685 26 C 4.022531 4.375430 4.426658 11.337055 4.657474 27 C 4.394851 4.490075 5.188094 11.514241 4.783097 28 C 5.475412 5.062803 6.534026 12.829529 5.626622 29 C 6.165467 5.513488 7.204906 13.912949 6.296391 30 C 5.906850 5.416530 6.681885 13.776345 6.201183 31 C 4.902549 4.865359 5.356508 12.553130 5.429388 32 H 2.098305 2.151006 6.362255 9.626233 1.081065 33 H 3.229542 2.145963 6.159871 12.257997 3.146821 34 H 3.250983 5.040518 1.919403 8.150764 4.394060 35 H 5.092226 6.131470 3.316626 10.936889 6.147816 36 H 6.944547 8.963015 3.345285 7.701482 8.241125 37 H 6.912777 9.107672 4.065513 5.629621 8.111822 38 H 8.083690 10.306770 5.830601 3.487354 9.119272 39 H 6.614344 8.679266 4.894436 3.488307 7.477611 40 H 5.132563 7.229351 2.532386 5.639946 6.226935 41 H 4.190517 4.564298 4.939428 10.715968 4.592712 42 H 7.110786 6.237334 8.277521 14.915191 7.119297 43 H 6.700325 6.081473 7.437698 14.683030 6.966188 44 H 3.266166 3.955063 4.073609 10.944323 4.121106 45 H 2.527586 4.182786 2.756332 9.188865 3.751504 46 H 5.641511 6.970082 3.005506 9.657298 6.672237 47 H 6.642029 7.926300 3.474371 10.554377 7.748526 48 H 6.090405 6.952461 4.187070 11.338851 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391209 1.551710 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897950 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526380 1.506942 2.481671 17 C 7.239324 4.809228 4.825227 3.916771 4.664981 18 C 6.686726 4.391040 4.274909 3.672835 4.350953 19 C 10.358926 8.947581 8.922166 8.919690 9.277955 20 C 7.392123 5.362231 5.284755 4.937131 5.489372 21 C 8.368831 6.395424 6.521802 6.142932 6.775336 22 C 9.241311 7.469278 7.585906 7.340149 7.892915 23 C 9.242810 7.657947 7.619938 7.538551 7.942934 24 C 8.368317 6.821650 6.596025 6.599896 6.886216 25 C 7.400610 5.630734 5.344958 5.240321 5.575343 26 C 3.313262 2.515617 1.525463 2.537334 2.997962 27 C 3.739372 3.584011 2.536381 3.621035 3.662625 28 C 4.396824 4.719114 3.806072 4.763638 4.651822 29 C 4.696339 5.076620 4.348426 5.118540 5.091744 30 C 4.358709 4.386321 3.844262 4.417079 4.634067 31 C 3.668594 3.103783 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221923 6.638113 7.639217 33 H 1.080374 2.860539 3.598410 4.874903 5.922675 34 H 4.402960 2.664279 1.930554 2.481556 3.076706 35 H 4.909627 2.738041 2.163825 1.091717 2.153292 36 H 8.162192 5.770369 5.884764 4.952556 5.661494 37 H 8.609239 6.547660 6.810492 6.305245 7.047575 38 H 10.073076 8.327207 8.544900 8.268952 8.869978 39 H 8.618424 7.278185 6.937977 7.076276 7.229310 40 H 6.860593 5.149777 4.633877 4.619319 4.804906 41 H 4.035628 3.830582 2.733478 3.865118 3.816592 42 H 5.526363 6.123577 5.431235 6.168405 6.054535 43 H 4.998976 5.062661 4.689748 5.088637 5.344817 44 H 2.720012 1.089653 2.184922 2.812921 4.225004 45 H 3.297557 1.089277 2.176728 2.737807 4.183528 46 H 6.080232 4.222731 2.784161 2.169376 1.091283 47 H 6.848250 4.710692 3.511989 2.171191 1.091842 48 H 5.884074 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605415 5.699634 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542436 4.933607 3.763201 2.452099 2.418956 25 C 4.161075 3.753899 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761814 10.288136 6.767203 27 C 4.877259 7.243170 6.561536 10.529914 7.377563 28 C 6.126794 8.530546 7.910203 11.865507 8.754875 29 C 6.576017 8.989351 8.553840 12.909685 9.549054 30 C 5.870179 8.219178 7.962880 12.722582 9.092998 31 C 4.531501 6.861743 6.611896 11.479018 7.764493 32 H 6.786238 7.985500 7.083683 8.881525 7.164897 33 H 5.739793 7.647129 7.230573 11.274441 8.085687 34 H 2.440166 4.189442 3.174842 7.094357 3.780338 35 H 2.120359 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820201 2.742018 2.723898 4.581599 2.158321 38 H 6.858761 5.066110 4.644114 2.673000 3.401445 39 H 6.184527 5.870670 4.631904 2.673274 3.401507 40 H 3.784646 4.022176 2.686876 4.590108 2.148096 41 H 4.899687 7.145387 6.290314 9.774551 6.919995 42 H 7.639167 10.054616 9.629360 13.927624 10.618843 43 H 6.510984 8.775599 8.659554 13.611222 9.864641 44 H 3.387404 5.160527 5.010293 9.858615 6.122782 45 H 2.569726 3.956283 3.547294 8.105679 4.479186 46 H 2.769323 4.791362 4.198128 8.597390 5.102145 47 H 2.685116 4.464719 4.392225 9.448121 5.588222 48 H 3.436938 5.698734 5.407186 10.257760 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031686 9.070649 9.025599 7.924994 6.718392 27 C 8.702114 9.608981 9.365621 8.151567 7.069280 28 C 10.082215 10.990384 10.724505 9.489490 8.430271 29 C 10.838915 11.846038 11.706389 10.526747 9.386997 30 C 10.316539 11.422576 11.444983 10.360284 9.132840 31 C 8.963045 10.091865 10.173767 9.140336 7.882240 32 H 7.933186 8.371763 8.094811 7.336763 6.840975 33 H 9.088289 10.046515 10.107289 9.217205 8.168669 34 H 5.104770 5.995515 5.839044 4.726580 3.538828 35 H 6.797034 8.065434 8.393813 7.543027 6.170836 36 H 2.929245 4.246307 5.260328 5.271301 4.275244 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263456 9.056077 8.681108 7.414144 6.432757 42 H 11.915623 12.912003 12.743964 11.543890 10.425597 43 H 11.040889 12.199008 12.304979 11.266948 10.007013 44 H 7.076647 8.228847 8.539794 7.771849 6.543380 45 H 5.409892 6.503018 6.797844 6.086177 4.904914 46 H 6.455258 7.444990 7.325335 6.172327 4.940648 47 H 6.782659 7.941583 8.097401 7.135855 5.821775 48 H 7.837331 8.942423 8.944947 7.838034 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625822 5.612852 6.429508 7.189270 7.200351 33 H 3.166049 3.689824 4.094485 4.083593 3.606105 34 H 3.200411 3.617334 4.999664 5.880579 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.308994 8.318831 9.600984 10.029787 9.215799 37 H 8.331441 9.142354 10.508231 11.151022 10.504487 38 H 10.045936 10.630023 12.013179 12.838804 12.368858 39 H 8.148927 8.191535 9.476909 10.606729 10.581652 40 H 5.904820 6.139060 7.477985 8.484391 8.322673 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975773 4.040430 45 H 3.461014 4.488533 5.708026 6.129241 5.423525 46 H 3.319636 3.649045 4.727762 5.433465 5.217271 47 H 4.007836 4.724256 5.633812 5.956962 5.404926 48 H 2.671946 3.194771 3.927325 4.236443 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108860 4.161423 0.000000 34 H 4.434559 5.024659 4.982098 0.000000 35 H 2.827981 7.126647 4.779799 3.483583 0.000000 36 H 7.861028 8.796497 8.574220 5.230106 5.211526 37 H 9.129072 8.394306 9.261582 5.632545 6.806442 38 H 11.022715 9.124482 10.880959 7.017717 8.931506 39 H 9.437527 7.383244 9.494021 5.012685 8.081800 40 H 7.130653 6.480322 7.591238 2.756588 5.632981 41 H 3.363420 5.278897 4.253256 3.182827 4.521332 42 H 3.383811 7.967537 4.847937 6.933365 6.052491 43 H 2.132504 7.986094 4.103007 6.554082 4.562788 44 H 2.800211 5.158835 2.677561 3.644838 2.561068 45 H 4.099033 4.602619 3.783849 2.559403 3.028849 46 H 4.242161 7.415414 6.259520 2.653514 3.060121 47 H 4.428736 8.596353 6.840293 3.881578 2.514094 48 H 3.069372 7.887893 5.750516 3.754533 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317013 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744390 4.292328 4.950966 2.470188 0.000000 41 H 8.221336 8.814966 10.099481 7.351486 5.456574 42 H 11.091052 12.233276 13.909960 11.582857 9.502731 43 H 9.723368 11.145028 13.113421 11.541142 9.239217 44 H 6.056183 7.087212 9.032659 8.286742 6.107785 45 H 4.864745 5.513154 7.318830 6.656037 4.598792 46 H 5.798906 6.885423 8.468944 6.399609 4.061909 47 H 5.351676 6.963036 8.869677 7.555558 5.164554 48 H 6.691895 8.110848 9.929633 8.105682 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974887 4.514114 0.000000 45 H 4.571361 7.187005 6.069622 1.770110 0.000000 46 H 3.490855 6.387165 6.050620 4.763283 4.411685 47 H 4.893548 6.870052 5.983099 4.908913 4.829182 48 H 3.557998 5.131488 4.544763 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492010137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000049 0.000000 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 0.000000669 0.000000206 2 9 0.000000469 0.000001099 0.000000706 3 9 -0.000000381 0.000000389 -0.000000086 4 8 -0.000000214 -0.000000115 0.000000002 5 7 0.000001296 -0.000000175 0.000000400 6 7 0.000000296 -0.000000487 -0.000000193 7 7 0.000001245 -0.000000210 0.000000176 8 7 -0.000000080 0.000000115 0.000000127 9 7 -0.000000427 -0.000002102 -0.000001096 10 6 0.000000978 -0.000001123 0.000000695 11 6 0.000000317 -0.000000346 0.000000771 12 6 0.000000549 0.000000343 0.000000426 13 6 0.000000224 0.000000365 0.000000176 14 6 -0.000000198 0.000000662 0.000000206 15 6 -0.000000624 0.000000873 -0.000000041 16 6 -0.000000436 0.000000457 -0.000000101 17 6 -0.000000071 0.000000239 0.000000035 18 6 -0.000000227 -0.000000124 -0.000000133 19 6 -0.000000448 -0.000001822 -0.000000967 20 6 -0.000000205 -0.000000481 -0.000000330 21 6 -0.000000126 -0.000000663 -0.000000329 22 6 -0.000000094 -0.000000999 -0.000000434 23 6 -0.000000367 -0.000001309 -0.000000800 24 6 -0.000000486 -0.000001282 -0.000000804 25 6 -0.000000416 -0.000000798 -0.000000609 26 6 -0.000000120 0.000000527 0.000000174 27 6 -0.000000204 0.000000396 0.000000061 28 6 -0.000000096 0.000000558 0.000000077 29 6 -0.000000088 0.000000962 0.000000315 30 6 0.000000144 0.000001172 0.000000608 31 6 0.000000113 0.000000910 0.000000518 32 1 0.000001125 -0.000001104 0.000000181 33 1 0.000000994 0.000000213 0.000000659 34 1 -0.000000222 -0.000000049 -0.000000314 35 1 -0.000000001 0.000000993 0.000000336 36 1 -0.000000021 0.000000282 0.000000052 37 1 0.000000151 -0.000000441 -0.000000158 38 1 0.000000019 -0.000001139 -0.000000501 39 1 -0.000000691 -0.000001454 -0.000000953 40 1 -0.000000606 -0.000000744 -0.000000548 41 1 -0.000000317 0.000000080 -0.000000186 42 1 -0.000000061 0.000001120 0.000000392 43 1 0.000000295 0.000001446 0.000000747 44 1 0.000000667 0.000000435 0.000000600 45 1 0.000000496 0.000000035 0.000000271 46 1 -0.000000766 0.000000532 -0.000000270 47 1 -0.000000775 0.000001058 -0.000000064 48 1 -0.000000668 0.000001040 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000658 RMS 0.000000137 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= 2.05D-11 DEPred=-3.03D-11 R=-6.76D-01 Trust test=-6.76D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.40460182D-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= 2.87415800D-03 Quartic linear search produced a step of -0.61809. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 -0.00000 0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 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1.86265 -0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96772 0.00000 -0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.819086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926443 6.673797 2 9 0 -1.988851 10.819395 2.821667 3 9 0 2.368156 9.375482 -0.054387 4 8 0 1.084419 8.418275 4.470438 5 7 0 1.125775 11.197761 5.089106 6 7 0 2.143738 10.918696 5.934768 7 7 0 2.701423 12.623956 4.566412 8 7 0 -0.492434 7.381498 6.490006 9 7 0 3.769464 4.254651 11.989870 10 6 0 3.060355 11.797197 5.582696 11 6 0 1.479438 12.213727 4.284224 12 6 0 -0.101780 10.427964 5.116086 13 6 0 -0.055048 9.191346 4.179925 14 6 0 -1.351268 8.339410 4.374020 15 6 0 -1.369227 7.118135 3.444042 16 6 0 -1.478480 7.879642 5.803462 17 6 0 -2.193901 7.228578 8.034227 18 6 0 -0.874596 7.012630 7.765503 19 6 0 2.985451 4.722404 11.278440 20 6 0 0.120966 6.429657 8.682225 21 6 0 -0.114472 6.371227 10.060157 22 6 0 0.818241 5.809917 10.914099 23 6 0 2.013889 5.301702 10.397125 24 6 0 2.264367 5.361657 9.023626 25 6 0 1.322395 5.922144 8.177881 26 6 0 0.070074 9.649267 2.730205 27 6 0 1.179242 9.294623 1.966536 28 6 0 1.283836 9.733947 0.658682 29 6 0 0.321197 10.524502 0.058039 30 6 0 -0.790603 10.885538 0.808424 31 6 0 -0.892529 10.445718 2.114775 32 1 0 4.019149 11.848636 6.079457 33 1 0 0.823853 12.619191 3.527246 34 1 0 0.912126 7.972866 5.323129 35 1 0 -2.207680 8.975047 4.140849 36 1 0 -2.744170 7.002765 8.934833 37 1 0 -1.027540 6.781999 10.475306 38 1 0 0.628918 5.770736 11.980351 39 1 0 3.191595 4.967416 8.624411 40 1 0 1.511104 5.963241 7.112420 41 1 0 1.954126 8.677047 2.399302 42 1 0 0.441636 10.846931 -0.968925 43 1 0 -1.578957 11.502563 0.394465 44 1 0 -0.929819 11.080972 4.841721 45 1 0 -0.239755 10.104714 6.147103 46 1 0 -0.487246 6.499171 3.616934 47 1 0 -2.260340 6.514490 3.627477 48 1 0 -1.377470 7.428136 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918002 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647684 4.234243 4.799820 0.000000 5 N 5.482223 3.871090 5.596404 2.847807 0.000000 6 N 5.977728 5.174896 6.188849 3.085211 1.352506 7 N 7.665832 5.319704 5.658218 4.506847 2.188586 8 N 2.551354 5.245485 7.415392 2.764061 4.375499 9 N 9.341984 12.661359 13.162474 9.004837 10.139843 10 C 7.255101 5.837282 6.174184 4.069220 2.084599 11 C 6.630290 4.014008 5.260133 3.820494 1.343540 12 C 4.117941 2.996433 5.825984 2.421318 1.449209 13 C 4.045214 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875232 2.438870 3.849320 15 C 3.697734 3.804026 5.594878 2.960445 5.057135 16 C 1.734535 4.218261 7.165790 2.938628 4.278126 17 C 1.718370 6.332993 9.531383 4.986317 5.953856 18 C 2.540022 6.338339 8.789153 4.083018 5.355363 19 C 8.187359 11.551363 12.266424 7.976356 9.148579 20 C 3.984786 7.620188 9.489792 4.756258 6.054335 21 C 4.699644 8.700301 10.839419 6.072290 7.038821 22 C 6.072253 9.922807 11.637147 6.956662 7.940654 23 C 6.758154 10.190899 11.222981 6.760367 7.982940 24 C 6.291547 9.291989 9.926323 5.609519 7.130004 25 C 4.977345 7.977245 8.988292 4.475760 6.116480 26 C 5.273667 2.369966 3.620786 2.360646 3.012765 27 C 6.427591 3.618425 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668661 29 C 7.836051 3.613990 2.350091 4.948532 5.139286 30 C 6.924168 2.343784 3.605895 4.797233 4.700449 31 C 5.610805 1.356928 4.059894 3.683476 3.672297 32 H 8.043549 6.911482 6.816620 4.792593 3.126666 33 H 6.810118 3.412977 5.072930 4.313374 2.133313 34 H 4.118315 4.772390 5.745002 0.977321 3.240427 35 H 2.847627 2.278102 6.220823 3.355078 4.117229 36 H 2.453610 7.246239 10.609984 6.049181 6.882158 37 H 4.423349 8.706485 11.363598 6.572383 7.290191 38 H 6.768852 10.780685 12.682826 7.975947 8.785712 39 H 7.115208 9.734193 9.768860 5.796904 7.455413 40 H 4.919323 7.364949 7.983800 3.631710 5.625165 41 H 6.569766 4.507229 2.584536 2.261185 3.778255 42 H 8.867650 4.502956 2.590950 5.991512 6.106625 43 H 7.360456 2.554612 4.506179 5.763676 5.426613 44 H 4.183673 2.295776 6.144690 3.359310 2.073718 45 H 3.538495 3.824739 6.766939 2.721897 2.044207 46 H 4.193567 4.642371 5.468554 2.623273 5.181301 47 H 3.433496 4.388080 6.569960 3.939847 5.961138 48 H 4.592875 3.471899 4.882124 3.367057 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446287 6.433064 0.000000 9 N 9.149685 11.238048 7.628201 0.000000 10 C 1.317537 1.358380 5.739680 9.921931 0.000000 11 C 2.200613 1.319532 5.666057 11.312299 2.087780 12 C 2.439962 3.603120 3.364703 10.017247 3.477301 13 C 3.301193 4.419312 2.967041 9.999655 4.296971 14 C 4.615595 5.900733 2.476407 10.045314 5.734074 15 C 5.743597 6.938586 3.180570 10.374819 6.788862 16 C 4.730070 6.442856 1.300684 8.885558 5.999750 17 C 6.069581 8.068460 2.302822 7.749392 7.381699 18 C 5.264911 7.383027 1.381667 6.857042 6.568148 19 C 8.225408 10.371428 6.488109 1.157412 9.082940 20 C 5.638404 7.871977 2.467404 5.383559 6.859852 21 C 6.542004 8.786758 3.729541 4.825831 7.718052 22 C 7.256053 9.501086 4.874457 3.505118 8.324569 23 C 7.174964 9.385378 5.086529 2.591370 8.152624 24 C 6.358953 8.532219 4.254285 3.505622 7.340965 25 C 5.538203 7.736841 2.876150 4.827002 6.653701 26 C 4.022531 4.375435 4.426658 11.337053 4.657476 27 C 4.394853 4.490083 5.188095 11.514243 4.783103 28 C 5.475413 5.062811 6.534027 12.829531 5.626627 29 C 6.165467 5.513493 7.204906 13.912950 6.296394 30 C 5.906849 5.416532 6.681885 13.776343 6.201183 31 C 4.902547 4.865361 5.356507 12.553126 5.429388 32 H 2.098305 2.151006 6.362252 9.626211 1.081065 33 H 3.229542 2.145963 6.159869 12.257983 3.146822 34 H 3.250983 5.040521 1.919403 8.150763 4.394061 35 H 5.092226 6.131471 3.316626 10.936888 6.147817 36 H 6.944535 8.963001 3.345285 7.701481 8.241111 37 H 6.912725 9.107616 4.065508 5.629621 8.111765 38 H 8.083641 10.306716 5.830598 3.487353 9.119216 39 H 6.614371 8.679298 4.894440 3.488307 7.477643 40 H 5.132604 7.229395 2.532393 5.639946 6.226980 41 H 4.190521 4.564308 4.939430 10.715971 4.592720 42 H 7.110786 6.237340 8.277522 14.915192 7.119300 43 H 6.700322 6.081473 7.437697 14.683026 6.966187 44 H 3.266166 3.955062 4.073606 10.944312 4.121105 45 H 2.527586 4.182785 2.756327 9.188852 3.751503 46 H 5.641510 6.970087 3.005507 9.657304 6.672238 47 H 6.642028 7.926302 3.474373 10.554384 7.748527 48 H 6.090403 6.952464 4.187070 11.338854 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976866 2.526380 1.506942 2.481671 17 C 7.239313 4.809219 4.825225 3.916771 4.664985 18 C 6.686718 4.391032 4.274907 3.672835 4.350956 19 C 10.358912 8.947570 8.922162 8.919690 9.277960 20 C 7.392113 5.362222 5.284753 4.937131 5.489375 21 C 8.368797 6.395398 6.521789 6.142928 6.775342 22 C 9.241278 7.469254 7.585895 7.340146 7.892922 23 C 9.242797 7.657937 7.619935 7.538551 7.942938 24 C 8.368328 6.821656 6.596032 6.599899 6.886217 25 C 7.400625 5.630744 5.344968 5.240325 5.575343 26 C 3.313267 2.515617 1.525463 2.537334 2.997962 27 C 3.739380 3.584012 2.536381 3.621034 3.662624 28 C 4.396831 4.719115 3.806072 4.763638 4.651822 29 C 4.696344 5.076619 4.348426 5.118540 5.091746 30 C 4.358711 4.386319 3.844262 4.417079 4.634071 31 C 3.668595 3.103782 2.557277 3.122684 3.614830 32 H 3.131498 4.464129 5.221924 6.638113 7.639217 33 H 1.080374 2.860539 3.598413 4.874905 5.922680 34 H 4.402962 2.664279 1.930553 2.481555 3.076703 35 H 4.909628 2.738041 2.163825 1.091717 2.153292 36 H 8.162179 5.770360 5.884761 4.952557 5.661499 37 H 8.609188 6.547621 6.810471 6.305238 7.047582 38 H 10.073028 8.327174 8.544883 8.268948 8.869986 39 H 8.618452 7.278203 6.937991 7.076282 7.229309 40 H 6.860632 5.149806 4.633899 4.619327 4.804902 41 H 4.035637 3.830584 2.733478 3.865118 3.816590 42 H 5.526367 6.123576 5.431235 6.168405 6.054537 43 H 4.998976 5.062659 4.689747 5.088638 5.344821 44 H 2.720010 1.089653 2.184922 2.812921 4.225004 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080236 4.222730 2.784162 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761812 10.288134 6.767202 27 C 4.877259 7.243170 6.561536 10.529915 7.377564 28 C 6.126794 8.530546 7.910203 11.865510 8.754876 29 C 6.576017 8.989350 8.553839 12.909685 9.549054 30 C 5.870178 8.219175 7.962878 12.722580 9.092996 31 C 4.531500 6.861739 6.611893 11.479015 7.764490 32 H 6.786236 7.985489 7.083674 8.881505 7.164884 33 H 5.739792 7.647119 7.230565 11.274428 8.085678 34 H 2.440166 4.189441 3.174842 7.094357 3.780338 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784651 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774554 6.919997 42 H 7.639167 10.054615 9.629359 13.927626 10.618843 43 H 6.510983 8.775595 8.659551 13.611219 9.864638 44 H 3.387401 5.160518 5.010285 9.858604 6.122774 45 H 2.569723 3.956272 3.547285 8.105667 4.479175 46 H 2.769323 4.791366 4.198132 8.597395 5.102149 47 H 2.685117 4.464727 4.392231 9.448128 5.588228 48 H 3.436938 5.698738 5.407189 10.257763 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070639 9.025597 7.925003 6.718402 27 C 8.702105 9.608974 9.365622 8.151578 7.069293 28 C 10.082207 10.990377 10.724507 9.489503 8.430284 29 C 10.838905 11.846029 11.706389 10.526757 9.387008 30 C 10.316527 11.422565 11.444981 10.360292 9.132849 31 C 8.963032 10.091852 10.173764 9.140344 7.882249 32 H 7.933145 8.371720 8.094792 7.336776 6.840992 33 H 9.088258 10.046484 10.107277 9.217216 8.168683 34 H 5.104761 5.995507 5.839044 4.726589 3.538840 35 H 6.797029 8.065430 8.393813 7.543030 6.170840 36 H 2.929251 4.246311 5.260327 5.271297 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263450 9.056072 8.681112 7.414157 6.432771 42 H 11.915613 12.911995 12.743965 11.543901 10.425609 43 H 11.040875 12.198995 12.304976 11.266956 10.007021 44 H 7.076621 8.228822 8.539783 7.771855 6.543389 45 H 5.409863 6.502991 6.797832 6.086182 4.904923 46 H 6.455266 7.444998 7.325340 6.172328 4.940647 47 H 6.782673 7.941596 8.097408 7.135855 5.821772 48 H 7.837336 8.942428 8.944950 7.838035 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612857 6.429514 7.189273 7.200351 33 H 3.166055 3.689833 4.094493 4.083599 3.606108 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094282 36 H 7.308992 8.318830 9.600983 10.029785 9.215795 37 H 8.331421 9.142337 10.508215 11.151003 10.504465 38 H 10.045920 10.630010 12.013166 12.838789 12.368840 39 H 8.148943 8.191555 9.476930 10.606748 10.581669 40 H 5.904842 6.139084 7.478009 8.484413 8.322694 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975772 4.040428 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319638 3.649047 4.727765 5.433470 5.217276 47 H 4.007837 4.724255 5.633812 5.956963 5.404928 48 H 2.671946 3.194768 3.927324 4.236444 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024661 4.982100 0.000000 35 H 2.827980 7.126648 4.779800 3.483582 0.000000 36 H 7.861023 8.796483 8.574207 5.230105 5.211526 37 H 9.129049 8.394246 9.261534 5.632530 6.806434 38 H 11.022696 9.124422 10.880915 7.017705 8.931500 39 H 9.437542 7.383279 9.494047 5.012700 8.081807 40 H 7.130673 6.480368 7.591275 2.756615 5.632989 41 H 3.363420 5.278905 4.253266 3.182829 4.521330 42 H 3.383811 7.967540 4.847943 6.933365 6.052489 43 H 2.132504 7.986093 4.103008 6.554082 4.562787 44 H 2.800209 5.158835 2.677560 3.644837 2.561069 45 H 4.099032 4.602618 3.783847 2.559402 3.028850 46 H 4.242165 7.415415 6.259526 2.653511 3.060122 47 H 4.428738 8.596353 6.840297 3.881576 2.514093 48 H 3.069376 7.887893 5.750522 3.754529 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814952 10.099471 7.351508 5.456601 42 H 11.091050 12.233257 13.909945 11.582877 9.502753 43 H 9.723363 11.145005 13.113402 11.541157 9.239236 44 H 6.056172 7.087172 9.032625 8.286758 6.107811 45 H 4.864733 5.513111 7.318794 6.656053 4.598820 46 H 5.798911 6.885433 8.468954 6.399607 4.061902 47 H 5.351685 6.963054 8.869695 7.555553 5.164542 48 H 6.691900 8.110853 9.929639 8.105683 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974886 4.514111 0.000000 45 H 4.571363 7.187004 6.069620 1.770110 0.000000 46 H 3.490854 6.387169 6.050625 4.763284 4.411683 47 H 4.893545 6.870053 5.983103 4.908914 4.829181 48 H 3.557993 5.131490 4.544769 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493988036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000013 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000023 0.000002 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1441 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1365 732. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 2 cycles NFock= 2 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 -0.000000091 0.000000703 0.000000259 2 9 0.000000353 0.000001119 0.000000660 3 9 -0.000000381 0.000000401 -0.000000070 4 8 -0.000000162 -0.000000027 -0.000000114 5 7 0.000000841 -0.000000138 0.000000428 6 7 0.000000620 -0.000000546 0.000000135 7 7 0.000001106 -0.000000448 0.000000364 8 7 -0.000000213 0.000000109 -0.000000037 9 7 -0.000000481 -0.000002142 -0.000001153 10 6 0.000000967 -0.000000873 0.000000401 11 6 0.000000747 -0.000000245 0.000000508 12 6 0.000000560 0.000000284 0.000000409 13 6 0.000000066 0.000000299 0.000000189 14 6 -0.000000168 0.000000694 0.000000123 15 6 -0.000000649 0.000000822 -0.000000062 16 6 -0.000000104 0.000000406 0.000000113 17 6 -0.000000030 0.000000228 0.000000061 18 6 -0.000000145 -0.000000062 -0.000000162 19 6 -0.000000370 -0.000001789 -0.000000919 20 6 -0.000000234 -0.000000496 -0.000000369 21 6 -0.000000093 -0.000000688 -0.000000360 22 6 -0.000000240 -0.000001096 -0.000000513 23 6 -0.000000342 -0.000001359 -0.000000786 24 6 -0.000000476 -0.000001144 -0.000000828 25 6 -0.000000466 -0.000000726 -0.000000553 26 6 0.000000009 0.000000559 0.000000214 27 6 -0.000000175 0.000000382 0.000000063 28 6 -0.000000187 0.000000586 0.000000071 29 6 -0.000000059 0.000000950 0.000000365 30 6 0.000000129 0.000001124 0.000000573 31 6 0.000000160 0.000000949 0.000000439 32 1 0.000001037 -0.000001143 0.000000178 33 1 0.000000981 0.000000198 0.000000669 34 1 -0.000000168 -0.000000128 -0.000000160 35 1 -0.000000021 0.000000966 0.000000374 36 1 -0.000000052 0.000000254 0.000000076 37 1 0.000000070 -0.000000527 -0.000000152 38 1 -0.000000052 -0.000001265 -0.000000510 39 1 -0.000000635 -0.000001350 -0.000000943 40 1 -0.000000522 -0.000000608 -0.000000569 41 1 -0.000000296 0.000000089 -0.000000149 42 1 -0.000000066 0.000001101 0.000000394 43 1 0.000000274 0.000001426 0.000000742 44 1 0.000000657 0.000000460 0.000000595 45 1 0.000000513 0.000000037 0.000000321 46 1 -0.000000776 0.000000564 -0.000000263 47 1 -0.000000775 0.000001059 -0.000000055 48 1 -0.000000664 0.000001031 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002142 RMS 0.000000623 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 0.000000053 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= 5.46D-12 DEPred=-5.82D-11 R=-9.38D-02 Trust test=-9.38D-02 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.88593260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 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0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.215326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978131 7.926429 6.673795 2 9 0 -1.988854 10.819396 2.821664 3 9 0 2.368154 9.375477 -0.054387 4 8 0 1.084416 8.418277 4.470439 5 7 0 1.125782 11.197760 5.089104 6 7 0 2.143741 10.918694 5.934772 7 7 0 2.701442 12.623940 4.566405 8 7 0 -0.492434 7.381508 6.490011 9 7 0 3.769466 4.254654 11.989872 10 6 0 3.060365 11.797186 5.582697 11 6 0 1.479455 12.213718 4.284216 12 6 0 -0.101777 10.427971 5.116084 13 6 0 -0.055050 9.191350 4.179926 14 6 0 -1.351271 8.339418 4.374024 15 6 0 -1.369238 7.118144 3.444045 16 6 0 -1.478482 7.879647 5.803466 17 6 0 -2.193904 7.228563 8.034225 18 6 0 -0.874597 7.012630 7.765505 19 6 0 2.985453 4.722409 11.278441 20 6 0 0.120966 6.429659 8.682227 21 6 0 -0.114483 6.371204 10.060156 22 6 0 0.818230 5.809895 10.914098 23 6 0 2.013891 5.301707 10.397127 24 6 0 2.264382 5.361688 9.023631 25 6 0 1.322408 5.922174 8.177886 26 6 0 0.070072 9.649268 2.730205 27 6 0 1.179240 9.294622 1.966537 28 6 0 1.283833 9.733943 0.658681 29 6 0 0.321193 10.524495 0.058036 30 6 0 -0.790607 10.885533 0.808421 31 6 0 -0.892532 10.445716 2.114773 32 1 0 4.019157 11.848621 6.079461 33 1 0 0.823876 12.619180 3.527233 34 1 0 0.912125 7.972873 5.323133 35 1 0 -2.207683 8.975057 4.140858 36 1 0 -2.744176 7.002740 8.934827 37 1 0 -1.027562 6.781953 10.475303 38 1 0 0.628897 5.770692 11.980347 39 1 0 3.191619 4.967469 8.624418 40 1 0 1.511127 5.963290 7.112428 41 1 0 1.954124 8.677048 2.399304 42 1 0 0.441632 10.846921 -0.968929 43 1 0 -1.578962 11.502556 0.394460 44 1 0 -0.929812 11.080982 4.841716 45 1 0 -0.239756 10.104724 6.147101 46 1 0 -0.487256 6.499179 3.616931 47 1 0 -2.260350 6.514500 3.627484 48 1 0 -1.377487 7.428147 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918012 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647687 4.234244 4.799819 0.000000 5 N 5.482241 3.871099 5.596401 2.847804 0.000000 6 N 5.977740 5.174905 6.188853 3.085210 1.352505 7 N 7.665851 5.319717 5.658208 4.506837 2.188586 8 N 2.551354 5.245485 7.415391 2.764059 4.375494 9 N 9.341984 12.661363 13.162472 9.004838 10.139841 10 C 7.255115 5.837293 6.174184 4.069215 2.084599 11 C 6.630311 4.014021 5.260120 3.820484 1.343540 12 C 4.117959 2.996437 5.825982 2.421318 1.449209 13 C 4.045221 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994432 5.875233 2.438870 3.849319 15 C 3.697723 3.804017 5.594879 2.960448 5.057135 16 C 1.734535 4.218263 7.165790 2.938627 4.278128 17 C 1.718370 6.333002 9.531383 4.986319 5.953871 18 C 2.540023 6.338343 8.789152 4.083018 5.355367 19 C 8.187359 11.551366 12.266422 7.976358 9.148576 20 C 3.984786 7.620192 9.489790 4.756258 6.054335 21 C 4.699643 8.700312 10.839424 6.072298 7.038839 22 C 6.072252 9.922817 11.637152 6.956670 7.940670 23 C 6.758154 10.190902 11.222979 6.760367 7.982938 24 C 6.291547 9.291985 9.926313 5.609511 7.129983 25 C 4.977345 7.977240 8.988282 4.475750 6.116457 26 C 5.273673 2.369966 3.620786 2.360646 3.012766 27 C 6.427594 3.618425 2.346101 2.654524 3.657215 28 C 7.590326 4.070281 1.346371 4.037356 4.668661 29 C 7.836055 3.613990 2.350091 4.948531 5.139289 30 C 6.924174 2.343783 3.605895 4.797233 4.700456 31 C 5.610813 1.356928 4.059894 3.683476 3.672303 32 H 8.043561 6.911494 6.816623 4.792589 3.126666 33 H 6.810142 3.412991 5.072908 4.313363 2.133313 34 H 4.118318 4.772391 5.745002 0.977321 3.240419 35 H 2.847628 2.278100 6.220828 3.355078 4.117229 36 H 2.453610 7.246249 10.609984 6.049184 6.882177 37 H 4.423348 8.706504 11.363610 6.572397 7.290225 38 H 6.768851 10.780700 12.682835 7.975959 8.785738 39 H 7.115209 9.734182 9.768843 5.796889 7.455378 40 H 4.919324 7.364936 7.983780 3.631687 5.625123 41 H 6.569768 4.507229 2.584536 2.261184 3.778249 42 H 8.867654 4.502956 2.590950 5.991511 6.106629 43 H 7.360463 2.554612 4.506179 5.763676 5.426622 44 H 4.183699 2.295780 6.144685 3.359310 2.073718 45 H 3.538514 3.824740 6.766938 2.721898 2.044206 46 H 4.193557 4.642361 5.468549 2.623274 5.181299 47 H 3.433477 4.388073 6.569964 3.939849 5.961137 48 H 4.592864 3.471886 4.882130 3.367064 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446278 6.433055 0.000000 9 N 9.149680 11.238037 7.628202 0.000000 10 C 1.317537 1.358380 5.739669 9.921920 0.000000 11 C 2.200613 1.319532 5.666051 11.312293 2.087780 12 C 2.439961 3.603119 3.364703 10.017251 3.477301 13 C 3.301194 4.419309 2.967040 9.999657 4.296971 14 C 4.615594 5.900731 2.476408 10.045316 5.734072 15 C 5.743598 6.938582 3.180575 10.374826 6.788862 16 C 4.730068 6.442857 1.300684 8.885558 5.999748 17 C 6.069591 8.068475 2.302822 7.749391 7.381710 18 C 5.264911 7.383028 1.381667 6.857042 6.568147 19 C 8.225402 10.371417 6.488110 1.157412 9.082928 20 C 5.638400 7.871973 2.467404 5.383559 6.859846 21 C 6.542021 8.786777 3.729543 4.825831 7.718068 22 C 7.256066 9.501100 4.874459 3.505118 8.324582 23 C 7.174958 9.385369 5.086530 2.591370 8.152613 24 C 6.358925 8.532186 4.254284 3.505622 7.340930 25 C 5.538173 7.736808 2.876148 4.827002 6.653666 26 C 4.022536 4.375434 4.426657 11.337054 4.657479 27 C 4.394856 4.490075 5.188094 11.514243 4.783102 28 C 5.475419 5.062806 6.534026 12.829531 5.626630 29 C 6.165476 5.513496 7.204905 13.912950 6.296402 30 C 5.906858 5.416541 6.681884 13.776344 6.201194 31 C 4.902555 4.865368 5.356506 12.553129 5.429397 32 H 2.098305 2.151006 6.362240 9.626195 1.081066 33 H 3.229542 2.145963 6.159865 12.257979 3.146822 34 H 3.250975 5.040507 1.919402 8.150764 4.394050 35 H 5.092223 6.131472 3.316625 10.936889 6.147815 36 H 6.944549 8.963022 3.345285 7.701480 8.241127 37 H 6.912757 9.107654 4.065511 5.629621 8.111800 38 H 8.083666 10.306745 5.830600 3.487353 9.119243 39 H 6.614327 8.679245 4.894438 3.488307 7.477588 40 H 5.132553 7.229339 2.532390 5.639946 6.226922 41 H 4.190520 4.564292 4.939428 10.715970 4.592713 42 H 7.110795 6.237344 8.277521 14.915192 7.119309 43 H 6.700333 6.081487 7.437696 14.683029 6.966201 44 H 3.266165 3.955063 4.073609 10.944318 4.121106 45 H 2.527585 4.182786 2.756327 9.188859 3.751503 46 H 5.641511 6.970079 3.005516 9.657314 6.672235 47 H 6.642027 7.926299 3.474377 10.554388 7.748525 48 H 6.090407 6.952463 4.187076 11.338863 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391208 1.551710 0.000000 14 C 4.799091 2.544394 1.563218 0.000000 15 C 5.897950 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976871 2.526381 1.506942 2.481670 17 C 7.239330 4.809236 4.825230 3.916771 4.664978 18 C 6.686722 4.391040 4.274910 3.672836 4.350956 19 C 10.358906 8.947574 8.922164 8.919692 9.277966 20 C 7.392112 5.362228 5.284754 4.937132 5.489378 21 C 8.368817 6.395418 6.521799 6.142931 6.775342 22 C 9.241293 7.469271 7.585903 7.340149 7.892923 23 C 9.242792 7.657940 7.619936 7.538552 7.942944 24 C 8.368302 6.821646 6.596026 6.599899 6.886226 25 C 7.400598 5.630732 5.344959 5.240324 5.575352 26 C 3.313264 2.515617 1.525463 2.537334 2.997960 27 C 3.739369 3.584010 2.536381 3.621035 3.662625 28 C 4.396823 4.719113 3.806072 4.763639 4.651822 29 C 4.696343 5.076619 4.348426 5.118540 5.091742 30 C 4.358716 4.386321 3.844262 4.417078 4.634064 31 C 3.668601 3.103784 2.557277 3.122683 3.614823 32 H 3.131499 4.464128 5.221924 6.638111 7.639217 33 H 1.080373 2.860538 3.598408 4.874904 5.922674 34 H 4.402950 2.664277 1.930553 2.481557 3.076711 35 H 4.909629 2.738040 2.163824 1.091717 2.153292 36 H 8.162202 5.770379 5.884768 4.952556 5.661490 37 H 8.609225 6.547652 6.810488 6.305243 7.047578 38 H 10.073056 8.327199 8.544896 8.268952 8.869985 39 H 8.618409 7.278183 6.937978 7.076280 7.229322 40 H 6.860585 5.149779 4.633880 4.619325 4.804917 41 H 4.035620 3.830581 2.733478 3.865120 3.816595 42 H 5.526367 6.123576 5.431235 6.168405 6.054532 43 H 4.998986 5.062661 4.689748 5.088636 5.344812 44 H 2.720012 1.089653 2.184922 2.812924 4.225005 45 H 3.297557 1.089277 2.176728 2.737805 4.183528 46 H 6.080228 4.222731 2.784161 2.169376 1.091283 47 H 6.848250 4.710692 3.511989 2.171192 1.091842 48 H 5.884075 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771720 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161076 3.753898 2.487164 3.717338 1.398343 26 C 3.869691 6.254441 5.761814 10.288136 6.767203 27 C 4.877260 7.243172 6.561537 10.529915 7.377564 28 C 6.126794 8.530547 7.910203 11.865509 8.754875 29 C 6.576018 8.989353 8.553840 12.909685 9.549054 30 C 5.870179 8.219180 7.962880 12.722581 9.092997 31 C 4.531501 6.861746 6.611896 11.479017 7.764492 32 H 6.786233 7.985497 7.083670 8.881489 7.164875 33 H 5.739796 7.647138 7.230572 11.274424 8.085679 34 H 2.440166 4.189443 3.174842 7.094357 3.780337 35 H 2.120359 4.267170 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581599 2.158321 38 H 6.858761 5.066111 4.644114 2.673000 3.401445 39 H 6.184529 5.870668 4.631904 2.673275 3.401507 40 H 3.784649 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290315 9.774553 6.919995 42 H 7.639167 10.054618 9.629360 13.927625 10.618843 43 H 6.510984 8.775601 8.659554 13.611221 9.864640 44 H 3.387411 5.160540 5.010298 9.858610 6.122782 45 H 2.569727 3.956290 3.547295 8.105673 4.479183 46 H 2.769324 4.791361 4.198134 8.597405 5.102155 47 H 2.685114 4.464713 4.392227 9.448131 5.588227 48 H 3.436938 5.698732 5.407189 10.257771 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070647 9.025598 7.924995 6.718393 27 C 8.702112 9.608980 9.365621 8.151569 7.069283 28 C 10.082214 10.990383 10.724506 9.489493 8.430274 29 C 10.838913 11.846036 11.706389 10.526749 9.386999 30 C 10.316536 11.422573 11.444982 10.360285 9.132841 31 C 8.963042 10.091861 10.173766 9.140337 7.882242 32 H 7.933159 8.371730 8.094778 7.336735 6.840952 33 H 9.088279 10.046501 10.107274 9.217193 8.168660 34 H 5.104768 5.995513 5.839044 4.726581 3.538830 35 H 6.797031 8.065432 8.393813 7.543028 6.170838 36 H 2.929247 4.246308 5.260326 5.271299 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263455 9.056077 8.681110 7.414147 6.432760 42 H 11.915620 12.912001 12.743964 11.543892 10.425599 43 H 11.040885 12.199004 12.304977 11.266949 10.007014 44 H 7.076644 8.228842 8.539790 7.771848 6.543381 45 H 5.409885 6.503011 6.797839 6.086174 4.904913 46 H 6.455268 7.445002 7.325349 6.172342 4.940661 47 H 6.782665 7.941591 8.097411 7.135865 5.821783 48 H 7.837337 8.942431 8.944957 7.838046 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612859 6.429519 7.189284 7.200363 33 H 3.166047 3.689815 4.094477 4.083591 3.606110 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762728 4.037455 4.989203 5.046326 4.094284 36 H 7.308997 8.318833 9.600986 10.029789 9.215801 37 H 8.331437 9.142351 10.508228 11.151018 10.504481 38 H 10.045933 10.630021 12.013177 12.838801 12.368853 39 H 8.148929 8.191539 9.476914 10.606733 10.581655 40 H 5.904824 6.139065 7.477990 8.484396 8.322678 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988212 4.920622 4.975769 4.040427 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319632 3.649043 4.727759 5.433460 5.217265 47 H 4.007836 4.724258 5.633813 5.956961 5.404924 48 H 2.671945 3.194774 3.927327 4.236441 3.850209 31 32 33 34 35 31 C 0.000000 32 H 6.466187 0.000000 33 H 3.108865 4.161424 0.000000 34 H 4.434559 5.024649 4.982089 0.000000 35 H 2.827981 7.126646 4.779803 3.483583 0.000000 36 H 7.861031 8.796496 8.574233 5.230108 5.211526 37 H 9.129066 8.394279 9.261572 5.632542 6.806437 38 H 11.022710 9.124447 10.880944 7.017714 8.931502 39 H 9.437529 7.383216 9.494008 5.012687 8.081803 40 H 7.130657 6.480305 7.591232 2.756593 5.632985 41 H 3.363420 5.278900 4.253244 3.182829 4.521333 42 H 3.383811 7.967552 4.847935 6.933365 6.052492 43 H 2.132504 7.986108 4.103016 6.554082 4.562788 44 H 2.800209 5.158835 2.677563 3.644837 2.561069 45 H 4.099032 4.602617 3.783849 2.559402 3.028844 46 H 4.242155 7.415413 6.259515 2.653520 3.060121 47 H 4.428734 8.596351 6.840294 3.881582 2.514094 48 H 3.069368 7.887897 5.750515 3.754539 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814964 10.099481 7.351491 5.456580 42 H 11.091054 12.233271 13.909957 11.582862 9.502736 43 H 9.723371 11.145022 13.113416 11.541145 9.239221 44 H 6.056198 7.087207 9.032652 8.286741 6.107789 45 H 4.864755 5.513145 7.318821 6.656036 4.598795 46 H 5.798903 6.885431 8.468956 6.399624 4.061922 47 H 5.351668 6.963039 8.869685 7.555569 5.164562 48 H 6.691890 8.110851 9.929639 8.105696 5.719922 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974884 4.514112 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490855 6.387159 6.050613 4.763284 4.411686 47 H 4.893551 6.870051 5.983097 4.908916 4.829180 48 H 3.558004 5.131486 4.544757 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492339466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3347 934. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000127 0.000000770 0.000000282 2 9 0.000000400 0.000001122 0.000000703 3 9 -0.000000371 0.000000388 -0.000000090 4 8 -0.000000134 -0.000000091 -0.000000053 5 7 0.000000626 -0.000000221 0.000000228 6 7 0.000000900 -0.000000694 0.000000383 7 7 0.000000955 -0.000000639 0.000000574 8 7 -0.000000161 -0.000000034 -0.000000143 9 7 -0.000000387 -0.000002141 -0.000001069 10 6 0.000000912 -0.000000653 0.000000086 11 6 0.000001194 0.000000214 0.000000572 12 6 0.000000286 -0.000000020 0.000000377 13 6 0.000000116 0.000000340 0.000000130 14 6 -0.000000240 0.000000620 0.000000249 15 6 -0.000000590 0.000000899 -0.000000042 16 6 -0.000000305 0.000000526 -0.000000055 17 6 -0.000000175 0.000000318 0.000000054 18 6 -0.000000224 -0.000000076 -0.000000097 19 6 -0.000000665 -0.000001681 -0.000001175 20 6 -0.000000213 -0.000000514 -0.000000308 21 6 -0.000000091 -0.000000675 -0.000000243 22 6 0.000000061 -0.000001125 -0.000000541 23 6 -0.000000349 -0.000001343 -0.000000705 24 6 -0.000000506 -0.000001273 -0.000000615 25 6 -0.000000338 -0.000000831 -0.000000615 26 6 -0.000000072 0.000000574 0.000000235 27 6 -0.000000146 0.000000384 -0.000000019 28 6 -0.000000197 0.000000579 0.000000142 29 6 -0.000000050 0.000000965 0.000000342 30 6 0.000000182 0.000001157 0.000000524 31 6 0.000000147 0.000000936 0.000000520 32 1 0.000000961 -0.000001161 0.000000155 33 1 0.000000893 0.000000176 0.000000672 34 1 -0.000000197 -0.000000133 -0.000000227 35 1 0.000000002 0.000000955 0.000000350 36 1 -0.000000011 0.000000296 0.000000083 37 1 0.000000104 -0.000000440 -0.000000159 38 1 -0.000000017 -0.000001162 -0.000000545 39 1 -0.000000701 -0.000001413 -0.000000964 40 1 -0.000000586 -0.000000676 -0.000000597 41 1 -0.000000309 0.000000067 -0.000000172 42 1 -0.000000073 0.000001110 0.000000405 43 1 0.000000277 0.000001442 0.000000744 44 1 0.000000655 0.000000486 0.000000574 45 1 0.000000516 0.000000056 0.000000393 46 1 -0.000000778 0.000000534 -0.000000267 47 1 -0.000000769 0.000001061 -0.000000074 48 1 -0.000000658 0.000001022 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002141 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000123 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= -2.14D-11 DEPred=-1.22D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.09271396D-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= 2.87415799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00001 0.00001 1.27170 D6 -0.83568 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93454 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11833 D10 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00001 -0.00001 -3.11622 D13 0.03450 -0.00000 0.00000 -0.00001 -0.00001 0.03449 D14 -1.55881 0.00000 0.00000 0.00000 0.00000 -1.55881 D15 2.58203 -0.00000 0.00000 0.00001 0.00001 2.58204 D16 0.54244 0.00000 0.00000 0.00001 0.00001 0.54245 D17 1.55322 0.00000 0.00000 0.00001 0.00001 1.55323 D18 -0.58912 0.00000 0.00000 0.00001 0.00001 -0.58911 D19 -2.62871 0.00000 0.00000 0.00002 0.00002 -2.62870 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 -0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01304 0.00000 0.00000 0.00000 0.00000 0.01304 D29 -3.14055 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D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.288579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.926461 6.673800 2 9 0 -1.988850 10.819391 2.821668 3 9 0 2.368162 9.375491 -0.054387 4 8 0 1.084423 8.418275 4.470438 5 7 0 1.125765 11.197764 5.089108 6 7 0 2.143730 10.918703 5.934770 7 7 0 2.701402 12.623975 4.566424 8 7 0 -0.492434 7.381487 6.490001 9 7 0 3.769459 4.254638 11.989867 10 6 0 3.060339 11.797213 5.582703 11 6 0 1.479420 12.213738 4.284233 12 6 0 -0.101786 10.427958 5.116086 13 6 0 -0.055046 9.191342 4.179924 14 6 0 -1.351263 8.339401 4.374015 15 6 0 -1.369213 7.118125 3.444039 16 6 0 -1.478478 7.879638 5.803458 17 6 0 -2.193894 7.228597 8.034231 18 6 0 -0.874594 7.012632 7.765502 19 6 0 2.985447 4.722393 11.278436 20 6 0 0.120967 6.429655 8.682223 21 6 0 -0.114453 6.371261 10.060160 22 6 0 0.818258 5.809948 10.914102 23 6 0 2.013886 5.301694 10.397122 24 6 0 2.264348 5.361612 9.023618 25 6 0 1.322377 5.922103 8.177874 26 6 0 0.070077 9.649266 2.730204 27 6 0 1.179246 9.294625 1.966536 28 6 0 1.283841 9.733953 0.658682 29 6 0 0.321200 10.524507 0.058041 30 6 0 -0.790601 10.885540 0.808425 31 6 0 -0.892527 10.445716 2.114776 32 1 0 4.019132 11.848657 6.079465 33 1 0 0.823832 12.619200 3.527258 34 1 0 0.912127 7.972859 5.323126 35 1 0 -2.207677 8.975034 4.140839 36 1 0 -2.744161 7.002796 8.934842 37 1 0 -1.027506 6.782064 10.475312 38 1 0 0.628949 5.770796 11.980357 39 1 0 3.191560 4.967340 8.624399 40 1 0 1.511072 5.963173 7.112409 41 1 0 1.954131 8.677050 2.399301 42 1 0 0.441640 10.846939 -0.968923 43 1 0 -1.578955 11.502564 0.394467 44 1 0 -0.929828 11.080962 4.841721 45 1 0 -0.239759 10.104707 6.147102 46 1 0 -0.487231 6.499164 3.616936 47 1 0 -2.260325 6.514477 3.627470 48 1 0 -1.377452 7.428124 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917989 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647680 4.234243 4.799822 0.000000 5 N 5.482201 3.871083 5.596407 2.847810 0.000000 6 N 5.977709 5.174890 6.188850 3.085213 1.352506 7 N 7.665808 5.319695 5.658231 4.506856 2.188586 8 N 2.551354 5.245485 7.415394 2.764062 4.375504 9 N 9.341984 12.661358 13.162478 9.004837 10.139851 10 C 7.255079 5.837274 6.174190 4.069226 2.084599 11 C 6.630265 4.014000 5.260146 3.820502 1.343540 12 C 4.117918 2.996429 5.825986 2.421318 1.449210 13 C 4.045206 2.869669 4.882134 1.407275 2.499332 14 C 2.847137 2.994436 5.875232 2.438870 3.849320 15 C 3.697748 3.804033 5.594878 2.960442 5.057136 16 C 1.734534 4.218258 7.165791 2.938628 4.278123 17 C 1.718370 6.332982 9.531383 4.986313 5.953837 18 C 2.540022 6.338334 8.789154 4.083016 5.355356 19 C 8.187359 11.551361 12.266428 7.976357 9.148586 20 C 3.984786 7.620185 9.489794 4.756258 6.054334 21 C 4.699645 8.700287 10.839411 6.072278 7.038794 22 C 6.072254 9.922795 11.637141 6.956652 7.940634 23 C 6.758154 10.190898 11.222985 6.760367 7.982945 24 C 6.291546 9.291999 9.926338 5.609533 7.130036 25 C 4.977344 7.977255 8.988307 4.475776 6.116513 26 C 5.273660 2.369966 3.620787 2.360647 3.012765 27 C 6.427588 3.618424 2.346101 2.654526 3.657220 28 C 7.590320 4.070281 1.346371 4.037358 4.668662 29 C 7.836046 3.613990 2.350091 4.948533 5.139284 30 C 6.924160 2.343784 3.605895 4.797234 4.700445 31 C 5.610796 1.356928 4.059894 3.683476 3.672292 32 H 8.043529 6.911475 6.816626 4.792599 3.126666 33 H 6.810092 3.412968 5.072946 4.313383 2.133313 34 H 4.118311 4.772390 5.745002 0.977321 3.240434 35 H 2.847626 2.278102 6.220819 3.355077 4.117230 36 H 2.453610 7.246226 10.609984 6.049177 6.882133 37 H 4.423350 8.706461 11.363582 6.572362 7.290142 38 H 6.768854 10.780667 12.682813 7.975931 8.785677 39 H 7.115207 9.734210 9.768885 5.796927 7.455466 40 H 4.919320 7.364970 7.983827 3.631744 5.625225 41 H 6.569764 4.507229 2.584536 2.261187 3.778261 42 H 8.867646 4.502956 2.590950 5.991513 6.106623 43 H 7.360447 2.554612 4.506179 5.763677 5.426608 44 H 4.183645 2.295770 6.144692 3.359310 2.073718 45 H 3.538470 3.824736 6.766940 2.721896 2.044207 46 H 4.193580 4.642378 5.468560 2.623271 5.181302 47 H 3.433519 4.388086 6.569959 3.939846 5.961138 48 H 4.592888 3.471910 4.882120 3.367052 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446295 6.433072 0.000000 9 N 9.149697 11.238063 7.628200 0.000000 10 C 1.317537 1.358380 5.739688 9.921947 0.000000 11 C 2.200613 1.319532 5.666063 11.312310 2.087780 12 C 2.439962 3.603120 3.364705 10.017250 3.477301 13 C 3.301193 4.419316 2.967043 9.999655 4.296973 14 C 4.615596 5.900736 2.476406 10.045312 5.734076 15 C 5.743596 6.938590 3.180564 10.374810 6.788865 16 C 4.730068 6.442855 1.300684 8.885557 5.999749 17 C 6.069563 8.068439 2.302822 7.749391 7.381681 18 C 5.264906 7.383022 1.381667 6.857042 6.568144 19 C 8.225419 10.371441 6.488108 1.157412 9.082954 20 C 5.638406 7.871979 2.467404 5.383559 6.859855 21 C 6.541977 8.786729 3.729539 4.825830 7.718023 22 C 7.256031 9.501064 4.874456 3.505117 8.324546 23 C 7.174973 9.385389 5.086529 2.591370 8.152636 24 C 6.358993 8.532264 4.254287 3.505621 7.341012 25 C 5.538244 7.736884 2.876153 4.827001 6.653746 26 C 4.022530 4.375439 4.426659 11.337054 4.657477 27 C 4.394854 4.490094 5.188097 11.514245 4.783108 28 C 5.475413 5.062820 6.534028 12.829534 5.626631 29 C 6.165464 5.513496 7.204907 13.912952 6.296393 30 C 5.906844 5.416529 6.681885 13.776344 6.201178 31 C 4.902543 4.865358 5.356507 12.553127 5.429384 32 H 2.098305 2.151006 6.362262 9.626230 1.081065 33 H 3.229542 2.145963 6.159874 12.257992 3.146821 34 H 3.250992 5.040533 1.919404 8.150764 4.394073 35 H 5.092227 6.131472 3.316627 10.936889 6.147818 36 H 6.944511 8.962973 3.345285 7.701481 8.241086 37 H 6.912672 9.107560 4.065503 5.629621 8.111709 38 H 8.083602 10.306674 5.830595 3.487353 9.119174 39 H 6.614436 8.679371 4.894443 3.488307 7.477720 40 H 5.132676 7.229469 2.532399 5.639946 6.227058 41 H 4.190525 4.564324 4.939432 10.715974 4.592730 42 H 7.110783 6.237342 8.277523 14.915195 7.119298 43 H 6.700316 6.081467 7.437697 14.683027 6.966180 44 H 3.266166 3.955060 4.073605 10.944313 4.121105 45 H 2.527587 4.182784 2.756329 9.188854 3.751503 46 H 5.641510 6.970094 3.005498 9.657291 6.672242 47 H 6.642028 7.926306 3.474367 10.554376 7.748529 48 H 6.090401 6.952469 4.187065 11.338844 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391216 1.551710 0.000000 14 C 4.799095 2.544393 1.563219 0.000000 15 C 5.897958 3.918815 2.562575 1.535152 0.000000 16 C 5.462749 2.976861 2.526379 1.506942 2.481672 17 C 7.239293 4.809200 4.825218 3.916772 4.664994 18 C 6.686712 4.391024 4.274904 3.672835 4.350956 19 C 10.358921 8.947572 8.922163 8.919689 9.277951 20 C 7.392113 5.362218 5.284752 4.937130 5.489372 21 C 8.368770 6.395375 6.521776 6.142925 6.775344 22 C 9.241256 7.469236 7.585885 7.340143 7.892921 23 C 9.242804 7.657938 7.619935 7.538549 7.942931 24 C 8.368365 6.821677 6.596045 6.599901 6.886204 25 C 7.400660 5.630765 5.344981 5.240327 5.575331 26 C 3.313272 2.515617 1.525462 2.537334 2.997964 27 C 3.739391 3.584013 2.536381 3.621034 3.662624 28 C 4.396841 4.719116 3.806072 4.763638 4.651824 29 C 4.696347 5.076619 4.348426 5.118540 5.091750 30 C 4.358709 4.386318 3.844261 4.417080 4.634077 31 C 3.668594 3.103780 2.557277 3.122685 3.614835 32 H 3.131498 4.464129 5.221926 6.638116 7.639219 33 H 1.080373 2.860539 3.598418 4.874907 5.922685 34 H 4.402973 2.664282 1.930553 2.481552 3.076695 35 H 4.909629 2.738042 2.163825 1.091717 2.153292 36 H 8.162152 5.770337 5.884753 4.952557 5.661510 37 H 8.609136 6.547581 6.810449 6.305232 7.047589 38 H 10.072990 8.327146 8.544867 8.268943 8.869987 39 H 8.618512 7.278238 6.938012 7.076285 7.229292 40 H 6.860696 5.149848 4.633927 4.619332 4.804883 41 H 4.035652 3.830587 2.733479 3.865117 3.816587 42 H 5.526371 6.123576 5.431235 6.168405 6.054541 43 H 4.998971 5.062656 4.689747 5.088639 5.344828 44 H 2.720009 1.089653 2.184922 2.812919 4.225003 45 H 3.297556 1.089277 2.176728 2.737807 4.183526 46 H 6.080244 4.222730 2.784163 2.169376 1.091283 47 H 6.848256 4.710691 3.511989 2.171191 1.091842 48 H 5.884083 4.244453 2.834368 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717550 3.027125 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792189 24 C 5.542440 4.933603 3.763201 2.452099 2.418956 25 C 4.161080 3.753894 2.487164 3.717337 1.398344 26 C 3.869689 6.254431 5.761810 10.288135 6.767201 27 C 4.877259 7.243168 6.561536 10.529918 7.377565 28 C 6.126794 8.530544 7.910203 11.865512 8.754877 29 C 6.576016 8.989346 8.553838 12.909687 9.549054 30 C 5.870176 8.219169 7.962875 12.722580 9.092995 31 C 4.531498 6.861732 6.611890 11.479015 7.764489 32 H 6.786237 7.985472 7.083672 8.881523 7.164888 33 H 5.739788 7.647097 7.230558 11.274437 8.085676 34 H 2.440164 4.189438 3.174840 7.094358 3.780338 35 H 2.120360 4.267170 4.332010 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820194 2.742030 2.723897 4.581599 2.158321 38 H 6.858757 5.066116 4.644115 2.672999 3.401445 39 H 6.184533 5.870664 4.631904 2.673274 3.401507 40 H 3.784654 4.022167 2.686875 4.590108 2.148096 41 H 4.899689 7.145388 6.290316 9.774558 6.919999 42 H 7.639166 10.054612 9.629358 13.927628 10.618844 43 H 6.510981 8.775588 8.659548 13.611219 9.864636 44 H 3.387393 5.160495 5.010275 9.858605 6.122768 45 H 2.569718 3.956249 3.547274 8.105668 4.479170 46 H 2.769324 4.791374 4.198130 8.597383 5.102143 47 H 2.685120 4.464743 4.392234 9.448120 5.588227 48 H 3.436939 5.698746 5.407188 10.257754 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031663 9.070629 9.025598 7.925015 6.718415 27 C 8.702096 9.608966 9.365624 8.151592 7.069308 28 C 10.082198 10.990369 10.724510 9.489516 8.430298 29 C 10.838895 11.846020 11.706390 10.526770 9.387021 30 C 10.316515 11.422555 11.444981 10.360304 9.132861 31 C 8.963019 10.091842 10.173764 9.140355 7.882261 32 H 7.933116 8.371697 8.094807 7.336829 6.841041 33 H 9.088231 10.046463 10.107283 9.217248 8.168714 34 H 5.104751 5.995499 5.839045 4.726602 3.538855 35 H 6.797027 8.065429 8.393814 7.543034 6.170845 36 H 2.929256 4.246315 5.260326 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263442 9.056065 8.681115 7.414172 6.432787 42 H 11.915603 12.911986 12.743966 11.543914 10.425622 43 H 11.040863 12.198985 12.304976 11.266966 10.007032 44 H 7.076597 8.228803 8.539783 7.771872 6.543407 45 H 5.409837 6.502971 6.797832 6.086202 4.904944 46 H 6.455265 7.444995 7.325329 6.172311 4.940630 47 H 6.782682 7.941602 8.097402 7.135838 5.821756 48 H 7.837336 8.942426 8.944942 7.838023 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612862 6.429516 7.189271 7.200346 33 H 3.166062 3.689847 4.094507 4.083607 3.606109 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762724 4.037448 4.989196 5.046319 4.094279 36 H 7.308985 8.318828 9.600981 10.029780 9.215788 37 H 8.331400 9.142319 10.508197 11.150984 10.504444 38 H 10.045904 10.629996 12.013152 12.838774 12.368823 39 H 8.148964 8.191578 9.476953 10.606770 10.581689 40 H 5.904869 6.139112 7.478036 8.484438 8.322717 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988218 4.920628 4.975772 4.040426 45 H 3.461014 4.488535 5.708027 6.129240 5.423523 46 H 3.319643 3.649051 4.727772 5.433479 5.217285 47 H 4.007837 4.724254 5.633812 5.956966 5.404932 48 H 2.671947 3.194765 3.927323 4.236448 3.850226 31 32 33 34 35 31 C 0.000000 32 H 6.466173 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434558 5.024673 4.982110 0.000000 35 H 2.827978 7.126650 4.779799 3.483581 0.000000 36 H 7.861015 8.796459 8.574179 5.230102 5.211526 37 H 9.129027 8.394188 9.261483 5.632513 6.806429 38 H 11.022680 9.124377 10.880878 7.017692 8.931497 39 H 9.437562 7.383365 9.494101 5.012721 8.081812 40 H 7.130696 6.480452 7.591332 2.756649 5.632996 41 H 3.363420 5.278914 4.253283 3.182830 4.521327 42 H 3.383811 7.967538 4.847950 6.933366 6.052485 43 H 2.132504 7.986086 4.103004 6.554081 4.562785 44 H 2.800207 5.158834 2.677557 3.644839 2.561068 45 H 4.099031 4.602618 3.783846 2.559405 3.028854 46 H 4.242173 7.415419 6.259535 2.653500 3.060122 47 H 4.428742 8.596356 6.840301 3.881569 2.514093 48 H 3.069384 7.887893 5.750529 3.754519 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317041 0.000000 38 H 4.708595 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744374 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814936 10.099458 7.351532 5.456631 42 H 11.091046 12.233238 13.909930 11.582900 9.502778 43 H 9.723354 11.144983 13.113385 11.541177 9.239258 44 H 6.056145 7.087131 9.032596 8.286789 6.107847 45 H 4.864707 5.513066 7.318764 6.656087 4.598862 46 H 5.798922 6.885437 8.468954 6.399584 4.061876 47 H 5.351705 6.963073 8.869706 7.555527 5.164511 48 H 6.691910 8.110857 9.929638 8.105666 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478998 5.974886 4.514109 0.000000 45 H 4.571365 7.187004 6.069618 1.770110 0.000000 46 H 3.490855 6.387179 6.050636 4.763283 4.411681 47 H 4.893542 6.870055 5.983109 4.908912 4.829181 48 H 3.557985 5.131494 4.544780 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494351615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000011 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3498 3349. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000226 0.000000687 0.000000307 2 9 0.000000195 0.000001173 0.000000643 3 9 -0.000000426 0.000000413 -0.000000050 4 8 -0.000000146 0.000000099 -0.000000226 5 7 0.000000587 -0.000000256 0.000000693 6 7 0.000000654 -0.000000606 -0.000000034 7 7 0.000001211 -0.000000490 0.000000590 8 7 -0.000000283 0.000000146 -0.000000287 9 7 -0.000000525 -0.000002144 -0.000001168 10 6 0.000001012 -0.000000670 0.000000265 11 6 0.000000695 -0.000000438 0.000000366 12 6 0.000000839 0.000000581 0.000000371 13 6 -0.000000096 0.000000214 0.000000218 14 6 -0.000000109 0.000000771 0.000000007 15 6 -0.000000734 0.000000727 -0.000000066 16 6 0.000000147 0.000000306 0.000000321 17 6 -0.000000005 0.000000236 0.000000099 18 6 -0.000000162 -0.000000028 -0.000000096 19 6 -0.000000322 -0.000001764 -0.000000937 20 6 -0.000000246 -0.000000518 -0.000000419 21 6 -0.000000066 -0.000000654 -0.000000318 22 6 -0.000000336 -0.000001046 -0.000000568 23 6 -0.000000241 -0.000001429 -0.000000728 24 6 -0.000000518 -0.000001118 -0.000000860 25 6 -0.000000528 -0.000000733 -0.000000549 26 6 0.000000216 0.000000535 0.000000222 27 6 -0.000000262 0.000000363 0.000000146 28 6 -0.000000219 0.000000592 0.000000005 29 6 0.000000007 0.000000927 0.000000409 30 6 0.000000078 0.000001136 0.000000543 31 6 0.000000275 0.000000906 0.000000348 32 1 0.000001038 -0.000001192 0.000000196 33 1 0.000000950 0.000000259 0.000000641 34 1 -0.000000107 -0.000000175 -0.000000034 35 1 -0.000000027 0.000000925 0.000000419 36 1 -0.000000077 0.000000223 0.000000085 37 1 0.000000037 -0.000000528 -0.000000148 38 1 -0.000000081 -0.000001278 -0.000000506 39 1 -0.000000620 -0.000001339 -0.000000962 40 1 -0.000000490 -0.000000590 -0.000000608 41 1 -0.000000294 0.000000091 -0.000000116 42 1 -0.000000056 0.000001100 0.000000392 43 1 0.000000258 0.000001444 0.000000745 44 1 0.000000665 0.000000431 0.000000642 45 1 0.000000533 0.000000016 0.000000301 46 1 -0.000000777 0.000000601 -0.000000251 47 1 -0.000000765 0.000001070 -0.000000049 48 1 -0.000000651 0.000001027 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 RMS 0.000000630 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 0.000000092 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 DE= 1.73D-11 DEPred=-6.29D-11 R=-2.75D-01 Trust test=-2.75D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.31643460D-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= 2.87415804D-03 Quartic linear search produced a step of -0.66099. Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 0.00000 -0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 0.00000 2.61468 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -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 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.664390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926423 6.673791 2 9 0 -1.988854 10.819393 2.821665 3 9 0 2.368159 9.375488 -0.054386 4 8 0 1.084414 8.418268 4.470434 5 7 0 1.125779 11.197750 5.089112 6 7 0 2.143736 10.918680 5.934779 7 7 0 2.701437 12.623937 4.566426 8 7 0 -0.492436 7.381499 6.490004 9 7 0 3.769474 4.254676 11.989874 10 6 0 3.060359 11.797177 5.582713 11 6 0 1.479452 12.213714 4.284231 12 6 0 -0.101780 10.427959 5.116085 13 6 0 -0.055052 9.191342 4.179923 14 6 0 -1.351274 8.339411 4.374018 15 6 0 -1.369244 7.118142 3.444033 16 6 0 -1.478484 7.879637 5.803458 17 6 0 -2.193903 7.228564 8.034222 18 6 0 -0.874597 7.012627 7.765500 19 6 0 2.985459 4.722425 11.278442 20 6 0 0.120968 6.429660 8.682223 21 6 0 -0.114470 6.371230 10.060155 22 6 0 0.818245 5.809927 10.914099 23 6 0 2.013895 5.301717 10.397126 24 6 0 2.264375 5.361671 9.023627 25 6 0 1.322400 5.922154 8.177880 26 6 0 0.070072 9.649265 2.730203 27 6 0 1.179242 9.294624 1.966536 28 6 0 1.283837 9.733951 0.658682 29 6 0 0.321198 10.524506 0.058040 30 6 0 -0.790603 10.885540 0.808424 31 6 0 -0.892530 10.445717 2.114774 32 1 0 4.019150 11.848611 6.079479 33 1 0 0.823873 12.619180 3.527250 34 1 0 0.912123 7.972863 5.323128 35 1 0 -2.207684 8.975054 4.140855 36 1 0 -2.744173 7.002746 8.934827 37 1 0 -1.027541 6.781998 10.475303 38 1 0 0.628921 5.770746 11.980350 39 1 0 3.191604 4.967435 8.624413 40 1 0 1.511110 5.963250 7.112420 41 1 0 1.954125 8.677047 2.399302 42 1 0 0.441639 10.846937 -0.968923 43 1 0 -1.578957 11.502566 0.394465 44 1 0 -0.929814 11.080972 4.841718 45 1 0 -0.239761 10.104709 6.147101 46 1 0 -0.487261 6.499177 3.616911 47 1 0 -2.260355 6.514495 3.627475 48 1 0 -1.377500 7.428149 2.397800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714986 5.416649 0.000000 4 O 4.647685 4.234243 4.799819 0.000000 5 N 5.482233 3.871098 5.596402 2.847806 0.000000 6 N 5.977732 5.174905 6.188854 3.085212 1.352506 7 N 7.665842 5.319718 5.658216 4.506843 2.188586 8 N 2.551354 5.245483 7.415392 2.764057 4.375488 9 N 9.341984 12.661354 13.162469 9.004833 10.139819 10 C 7.255106 5.837293 6.174188 4.069220 2.084599 11 C 6.630303 4.014022 5.260126 3.820490 1.343540 12 C 4.117952 2.996436 5.825982 2.421319 1.449209 13 C 4.045219 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994431 5.875236 2.438871 3.849319 15 C 3.697726 3.804014 5.594884 2.960451 5.057137 16 C 1.734535 4.218262 7.165792 2.938627 4.278125 17 C 1.718370 6.332997 9.531384 4.986316 5.953857 18 C 2.540022 6.338339 8.789152 4.083015 5.355354 19 C 8.187359 11.551358 12.266419 7.976352 9.148555 20 C 3.984786 7.620186 9.489789 4.756255 6.054319 21 C 4.699643 8.700299 10.839417 6.072287 7.038806 22 C 6.072252 9.922804 11.637144 6.956659 7.940636 23 C 6.758154 10.190895 11.222977 6.760363 7.982918 24 C 6.291547 9.291986 9.926319 5.609514 7.129981 25 C 4.977345 7.977242 8.988289 4.475755 6.116459 26 C 5.273672 2.369966 3.620786 2.360645 3.012768 27 C 6.427595 3.618425 2.346101 2.654524 3.657216 28 C 7.590328 4.070281 1.346371 4.037356 4.668661 29 C 7.836056 3.613990 2.350091 4.948531 5.139289 30 C 6.924174 2.343784 3.605895 4.797233 4.700456 31 C 5.610812 1.356928 4.059894 3.683476 3.672303 32 H 8.043552 6.911494 6.816628 4.792594 3.126666 33 H 6.810135 3.412992 5.072916 4.313368 2.133313 34 H 4.118317 4.772390 5.745002 0.977321 3.240418 35 H 2.847627 2.278099 6.220830 3.355078 4.117225 36 H 2.453610 7.246244 10.609985 6.049181 6.882159 37 H 4.423348 8.706483 11.363596 6.572381 7.290179 38 H 6.768852 10.780681 12.682823 7.975945 8.785694 39 H 7.115208 9.734189 9.768855 5.796899 7.455388 40 H 4.919323 7.364947 7.983796 3.631703 5.625144 41 H 6.569768 4.507229 2.584536 2.261184 3.778251 42 H 8.867655 4.502956 2.590950 5.991511 6.106628 43 H 7.360463 2.554612 4.506179 5.763676 5.426621 44 H 4.183692 2.295779 6.144683 3.359310 2.073718 45 H 3.538503 3.824738 6.766938 2.721900 2.044207 46 H 4.193565 4.642356 5.468547 2.623276 5.181300 47 H 3.433480 4.388074 6.569971 3.939849 5.961138 48 H 4.592864 3.471880 4.882141 3.367071 5.264927 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446272 6.433051 0.000000 9 N 9.149653 11.238008 7.628202 0.000000 10 C 1.317537 1.358380 5.739664 9.921889 0.000000 11 C 2.200613 1.319532 5.666046 11.312269 2.087780 12 C 2.439962 3.603120 3.364697 10.017236 3.477301 13 C 3.301195 4.419313 2.967038 9.999650 4.296973 14 C 4.615594 5.900734 2.476408 10.045316 5.734073 15 C 5.743601 6.938588 3.180580 10.374838 6.788867 16 C 4.730065 6.442855 1.300684 8.885558 5.999746 17 C 6.069575 8.068458 2.302822 7.749391 7.381693 18 C 5.264896 7.383014 1.381667 6.857042 6.568132 19 C 8.225376 10.371390 6.488109 1.157412 9.082899 20 C 5.638381 7.871955 2.467404 5.383559 6.859827 21 C 6.541981 8.786736 3.729541 4.825830 7.718026 22 C 7.256026 9.501058 4.874458 3.505117 8.324537 23 C 7.174934 9.385344 5.086530 2.591370 8.152586 24 C 6.358921 8.532184 4.254286 3.505622 7.340927 25 C 5.538174 7.736811 2.876151 4.827002 6.653668 26 C 4.022537 4.375439 4.426656 11.337048 4.657483 27 C 4.394857 4.490082 5.188094 11.514238 4.783107 28 C 5.475419 5.062813 6.534026 12.829526 5.626634 29 C 6.165476 5.513502 7.204905 13.912945 6.296404 30 C 5.906858 5.416544 6.681883 13.776338 6.201195 31 C 4.902555 4.865372 5.356505 12.553122 5.429399 32 H 2.098305 2.151006 6.362235 9.626160 1.081065 33 H 3.229542 2.145963 6.159861 12.257957 3.146822 34 H 3.250973 5.040509 1.919400 8.150759 4.394050 35 H 5.092220 6.131470 3.316624 10.936886 6.147813 36 H 6.944529 8.963001 3.345285 7.701480 8.241106 37 H 6.912706 9.107599 4.065507 5.629621 8.111744 38 H 8.083614 10.306689 5.830598 3.487353 9.119185 39 H 6.614338 8.679259 4.894441 3.488307 7.477602 40 H 5.132576 7.229365 2.532395 5.639946 6.226948 41 H 4.190522 4.564301 4.939428 10.715966 4.592719 42 H 7.110794 6.237348 8.277521 14.915187 7.119311 43 H 6.700332 6.081489 7.437695 14.683021 6.966201 44 H 3.266165 3.955062 4.073604 10.944303 4.121105 45 H 2.527586 4.182785 2.756320 9.188843 3.751503 46 H 5.641514 6.970084 3.005525 9.657333 6.672240 47 H 6.642027 7.926304 3.474379 10.554399 7.748528 48 H 6.090414 6.952473 4.187081 11.338878 6.994760 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544392 1.563218 0.000000 15 C 5.897954 3.918816 2.562576 1.535153 0.000000 16 C 5.462752 2.976868 2.526381 1.506942 2.481672 17 C 7.239316 4.809224 4.825226 3.916772 4.664986 18 C 6.686710 4.391030 4.274905 3.672836 4.350964 19 C 10.358883 8.947559 8.922158 8.919692 9.277977 20 C 7.392097 5.362215 5.284749 4.937132 5.489387 21 C 8.368781 6.395392 6.521786 6.142929 6.775353 22 C 9.241257 7.469246 7.585891 7.340147 7.892935 23 C 9.242771 7.657926 7.619930 7.538553 7.942955 24 C 8.368301 6.821645 6.596028 6.599902 6.886236 25 C 7.400602 5.630734 5.344963 5.240328 5.575361 26 C 3.313269 2.515617 1.525463 2.537335 2.997961 27 C 3.739375 3.584010 2.536381 3.621037 3.662629 28 C 4.396828 4.719113 3.806072 4.763641 4.651825 29 C 4.696346 5.076618 4.348426 5.118542 5.091744 30 C 4.358719 4.386320 3.844262 4.417079 4.634064 31 C 3.668604 3.103783 2.557277 3.122684 3.614823 32 H 3.131498 4.464129 5.221926 6.638113 7.639222 33 H 1.080373 2.860539 3.598412 4.874906 5.922678 34 H 4.402952 2.664275 1.930553 2.481558 3.076716 35 H 4.909628 2.738035 2.163824 1.091717 2.153292 36 H 8.162184 5.770365 5.884763 4.952557 5.661498 37 H 8.609177 6.547617 6.810469 6.305237 7.047589 38 H 10.073008 8.327166 8.544879 8.268948 8.869997 39 H 8.618422 7.278191 6.937986 7.076286 7.229330 40 H 6.860609 5.149796 4.633894 4.619332 4.804922 41 H 4.035627 3.830581 2.733478 3.865122 3.816600 42 H 5.526370 6.123575 5.431235 6.168407 6.054535 43 H 4.998987 5.062660 4.689748 5.088637 5.344812 44 H 2.720011 1.089653 2.184922 2.812922 4.225003 45 H 3.297557 1.089277 2.176728 2.737802 4.183526 46 H 6.080232 4.222730 2.784159 2.169376 1.091283 47 H 6.848254 4.710691 3.511990 2.171192 1.091842 48 H 5.884083 4.244455 2.834375 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433957 2.792189 24 C 5.542439 4.933605 3.763201 2.452099 2.418956 25 C 4.161079 3.753896 2.487164 3.717337 1.398343 26 C 3.869691 6.254438 5.761811 10.288130 6.767199 27 C 4.877260 7.243171 6.561535 10.529910 7.377561 28 C 6.126796 8.530547 7.910202 11.865505 8.754874 29 C 6.576019 8.989352 8.553839 12.909680 9.549052 30 C 5.870179 8.219178 7.962878 12.722575 9.092994 31 C 4.531501 6.861742 6.611893 11.479010 7.764488 32 H 6.786231 7.985480 7.083655 8.881456 7.164854 33 H 5.739795 7.647125 7.230561 11.274404 8.085665 34 H 2.440166 4.189441 3.174839 7.094353 3.780334 35 H 2.120359 4.267168 4.332008 9.797895 5.703128 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820196 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.672999 3.401445 39 H 6.184532 5.870666 4.631904 2.673274 3.401507 40 H 3.784652 4.022171 2.686876 4.590108 2.148096 41 H 4.899689 7.145388 6.290314 9.774550 6.919994 42 H 7.639169 10.054618 9.629359 13.927621 10.618841 43 H 6.510984 8.775599 8.659551 13.611214 9.864636 44 H 3.387408 5.160528 5.010288 9.858595 6.122771 45 H 2.569722 3.956275 3.547281 8.105657 4.479168 46 H 2.769329 4.791375 4.198148 8.597423 5.102172 47 H 2.685114 4.464721 4.392233 9.448142 5.588235 48 H 3.436939 5.698737 5.407196 10.257785 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031672 9.070635 9.025593 7.924998 6.718398 27 C 8.702103 9.608970 9.365618 8.151574 7.069289 28 C 10.082205 10.990374 10.724503 9.489498 8.430280 29 C 10.838903 11.846026 11.706385 10.526754 9.387005 30 C 10.316524 11.422561 11.444977 10.360288 9.132846 31 C 8.963029 10.091849 10.173760 9.140340 7.882246 32 H 7.933114 8.371681 8.094748 7.336731 6.840954 33 H 9.088246 10.046467 10.107256 9.217193 8.168663 34 H 5.104757 5.995504 5.839039 4.726584 3.538834 35 H 6.797025 8.065427 8.393811 7.543030 6.170840 36 H 2.929251 4.246310 5.260326 5.271296 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263447 9.056068 8.681107 7.414152 6.432767 42 H 11.915611 12.911991 12.743960 11.543897 10.425605 43 H 11.040873 12.198992 12.304972 11.266952 10.007019 44 H 7.076619 8.228818 8.539776 7.771847 6.543383 45 H 5.409857 6.502984 6.797824 6.086173 4.904914 46 H 6.455288 7.445023 7.325367 6.172357 4.940675 47 H 6.782678 7.941604 8.097421 7.135870 5.821786 48 H 7.837347 8.942443 8.944970 7.838058 6.554907 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625832 5.612863 6.429523 7.189286 7.200365 33 H 3.166054 3.689823 4.094484 4.083597 3.606114 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762729 4.037456 4.989206 5.046328 4.094285 36 H 7.308994 8.318832 9.600985 10.029788 9.215799 37 H 8.331419 9.142335 10.508213 11.151001 10.504463 38 H 10.045917 10.630007 12.013163 12.838785 12.368836 39 H 8.148938 8.191550 9.476925 10.606743 10.581664 40 H 5.904838 6.139080 7.478005 8.484410 8.322691 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988211 4.920621 4.975768 4.040425 45 H 3.461014 4.488533 5.708026 6.129239 5.423523 46 H 3.319628 3.649040 4.727755 5.433456 5.217260 47 H 4.007839 4.724263 5.633820 5.956968 5.404929 48 H 2.671950 3.194784 3.927336 4.236446 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466189 0.000000 33 H 3.108870 4.161424 0.000000 34 H 4.434559 5.024650 4.982091 0.000000 35 H 2.827982 7.126644 4.779802 3.483583 0.000000 36 H 7.861027 8.796474 8.574216 5.230105 5.211524 37 H 9.129047 8.394220 9.261527 5.632528 6.806428 38 H 11.022693 9.124384 10.880899 7.017702 8.931495 39 H 9.437538 7.383231 9.494020 5.012695 8.081808 40 H 7.130670 6.480332 7.591255 2.756609 5.632991 41 H 3.363420 5.278906 4.253252 3.182829 4.521335 42 H 3.383811 7.967554 4.847940 6.933366 6.052495 43 H 2.132504 7.986109 4.103019 6.554082 4.562790 44 H 2.800207 5.158834 2.677561 3.644836 2.561064 45 H 4.099031 4.602618 3.783848 2.559401 3.028839 46 H 4.242150 7.415419 6.259517 2.653527 3.060121 47 H 4.428737 8.596354 6.840299 3.881584 2.514097 48 H 3.069367 7.887907 5.750523 3.754548 2.473937 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814950 10.099468 7.351502 5.456596 42 H 11.091054 12.233255 13.909942 11.582873 9.502751 43 H 9.723368 11.145004 13.113398 11.541153 9.239234 44 H 6.056184 7.087172 9.032621 8.286749 6.107805 45 H 4.864737 5.513106 7.318787 6.656044 4.598812 46 H 5.798919 6.885451 8.468978 6.399637 4.061931 47 H 5.351678 6.963055 8.869702 7.555570 5.164558 48 H 6.691897 8.110859 9.929652 8.105710 5.719933 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974881 4.514109 0.000000 45 H 4.571362 7.187003 6.069619 1.770110 0.000000 46 H 3.490854 6.387155 6.050608 4.763282 4.411687 47 H 4.893555 6.870058 5.983101 4.908914 4.829177 48 H 3.558016 5.131491 4.544756 4.417723 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4496194340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000011 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000017 -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1283 220. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000077 0.000000880 0.000000327 2 9 0.000000386 0.000001132 0.000000644 3 9 -0.000000349 0.000000386 -0.000000108 4 8 -0.000000169 0.000000034 -0.000000127 5 7 0.000000930 -0.000000273 0.000000274 6 7 0.000000624 -0.000000560 0.000000180 7 7 0.000001164 -0.000000401 0.000000335 8 7 -0.000000162 0.000000026 -0.000000117 9 7 -0.000000547 -0.000002093 -0.000001215 10 6 0.000000894 -0.000000924 0.000000334 11 6 0.000000637 -0.000000142 0.000000677 12 6 0.000000544 0.000000261 0.000000430 13 6 0.000000037 0.000000374 0.000000157 14 6 -0.000000187 0.000000681 0.000000190 15 6 -0.000000546 0.000000873 -0.000000030 16 6 -0.000000188 0.000000484 0.000000030 17 6 -0.000000059 0.000000195 -0.000000027 18 6 -0.000000217 -0.000000100 0.000000075 19 6 -0.000000177 -0.000001919 -0.000000750 20 6 -0.000000223 -0.000000520 -0.000000401 21 6 -0.000000033 -0.000000577 -0.000000361 22 6 -0.000000281 -0.000001041 -0.000000510 23 6 -0.000000439 -0.000001307 -0.000000830 24 6 -0.000000494 -0.000001160 -0.000000919 25 6 -0.000000527 -0.000000836 -0.000000551 26 6 0.000000048 0.000000563 0.000000210 27 6 -0.000000217 0.000000367 0.000000081 28 6 -0.000000237 0.000000577 0.000000155 29 6 -0.000000011 0.000000956 0.000000314 30 6 0.000000106 0.000001152 0.000000558 31 6 0.000000169 0.000000941 0.000000540 32 1 0.000001044 -0.000001143 0.000000179 33 1 0.000000984 0.000000199 0.000000657 34 1 -0.000000216 -0.000000215 -0.000000158 35 1 -0.000000070 0.000000854 0.000000298 36 1 -0.000000046 0.000000252 0.000000064 37 1 0.000000092 -0.000000486 -0.000000141 38 1 -0.000000025 -0.000001221 -0.000000503 39 1 -0.000000647 -0.000001407 -0.000000950 40 1 -0.000000531 -0.000000644 -0.000000588 41 1 -0.000000320 0.000000086 -0.000000173 42 1 -0.000000075 0.000001104 0.000000386 43 1 0.000000261 0.000001438 0.000000733 44 1 0.000000633 0.000000430 0.000000577 45 1 0.000000552 0.000000091 0.000000347 46 1 -0.000000772 0.000000539 -0.000000219 47 1 -0.000000784 0.000001069 -0.000000086 48 1 -0.000000632 0.000001025 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000052 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= -9.55D-12 DEPred=-1.66D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.86277241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415798D-03 Quartic linear search produced a step of -0.36160. Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 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-3.12677 0.00000 -0.00000 -0.00000 -0.00000 -3.12677 D102 0.01497 0.00000 0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 -0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D114 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D115 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000014 0.000004 NO Predicted change in Energy=-1.829556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926439 6.673795 2 9 0 -1.988854 10.819390 2.821663 3 9 0 2.368162 9.375488 -0.054384 4 8 0 1.084419 8.418275 4.470438 5 7 0 1.125773 11.197760 5.089108 6 7 0 2.143733 10.918695 5.934774 7 7 0 2.701423 12.623956 4.566421 8 7 0 -0.492434 7.381498 6.490005 9 7 0 3.769465 4.254650 11.989869 10 6 0 3.060351 11.797196 5.582706 11 6 0 1.479439 12.213727 4.284228 12 6 0 -0.101783 10.427964 5.116084 13 6 0 -0.055049 9.191345 4.179924 14 6 0 -1.351269 8.339410 4.374019 15 6 0 -1.369230 7.118137 3.444039 16 6 0 -1.478481 7.879640 5.803460 17 6 0 -2.193900 7.228576 8.034227 18 6 0 -0.874595 7.012630 7.765502 19 6 0 2.985453 4.722404 11.278438 20 6 0 0.120968 6.429658 8.682224 21 6 0 -0.114463 6.371241 10.060158 22 6 0 0.818250 5.809931 10.914100 23 6 0 2.013890 5.301703 10.397124 24 6 0 2.264363 5.361644 9.023623 25 6 0 1.322391 5.922132 8.177878 26 6 0 0.070074 9.649266 2.730204 27 6 0 1.179245 9.294625 1.966538 28 6 0 1.283840 9.733950 0.658683 29 6 0 0.321199 10.524501 0.058039 30 6 0 -0.790603 10.885535 0.808422 31 6 0 -0.892530 10.445714 2.114773 32 1 0 4.019142 11.848635 6.079471 33 1 0 0.823857 12.619190 3.527248 34 1 0 0.912125 7.972867 5.323130 35 1 0 -2.207681 8.975048 4.140850 36 1 0 -2.744169 7.002761 8.934832 37 1 0 -1.027527 6.782023 10.475308 38 1 0 0.628931 5.770760 11.980353 39 1 0 3.191585 4.967394 8.624406 40 1 0 1.511095 5.963219 7.112416 41 1 0 1.954129 8.677052 2.399305 42 1 0 0.441639 10.846931 -0.968925 43 1 0 -1.578958 11.502558 0.394462 44 1 0 -0.929820 11.080973 4.841716 45 1 0 -0.239761 10.104715 6.147101 46 1 0 -0.487245 6.499176 3.616922 47 1 0 -2.260339 6.514487 3.627479 48 1 0 -1.377483 7.428140 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918002 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647683 4.234243 4.799820 0.000000 5 N 5.482223 3.871094 5.596403 2.847807 0.000000 6 N 5.977725 5.174901 6.188851 3.085211 1.352505 7 N 7.665832 5.319712 5.658219 4.506846 2.188586 8 N 2.551354 5.245484 7.415392 2.764059 4.375496 9 N 9.341984 12.661360 13.162472 9.004837 10.139841 10 C 7.255098 5.837288 6.174187 4.069221 2.084599 11 C 6.630291 4.014016 5.260131 3.820493 1.343540 12 C 4.117942 2.996434 5.825983 2.421318 1.449209 13 C 4.045215 2.869669 4.882134 1.407275 2.499332 14 C 2.847136 2.994432 5.875234 2.438871 3.849319 15 C 3.697733 3.804019 5.594881 2.960447 5.057136 16 C 1.734535 4.218260 7.165791 2.938627 4.278125 17 C 1.718370 6.332993 9.531383 4.986315 5.953854 18 C 2.540022 6.338338 8.789152 4.083016 5.355359 19 C 8.187359 11.551364 12.266422 7.976356 9.148576 20 C 3.984786 7.620188 9.489790 4.756256 6.054330 21 C 4.699644 8.700297 10.839414 6.072284 7.038807 22 C 6.072253 9.922804 11.637142 6.956657 7.940642 23 C 6.758154 10.190900 11.222979 6.760366 7.982937 24 C 6.291546 9.291993 9.926325 5.609523 7.130010 25 C 4.977344 7.977249 8.988295 4.475764 6.116487 26 C 5.273668 2.369966 3.620786 2.360646 3.012767 27 C 6.427593 3.618425 2.346101 2.654525 3.657216 28 C 7.590325 4.070281 1.346371 4.037357 4.668661 29 C 7.836052 3.613990 2.350091 4.948532 5.139288 30 C 6.924169 2.343784 3.605895 4.797233 4.700453 31 C 5.610806 1.356928 4.059894 3.683476 3.672300 32 H 8.043545 6.911489 6.816625 4.792594 3.126666 33 H 6.810121 3.412986 5.072925 4.313373 2.133313 34 H 4.118314 4.772390 5.745002 0.977321 3.240424 35 H 2.847627 2.278099 6.220827 3.355078 4.117227 36 H 2.453610 7.246239 10.609985 6.049180 6.882155 37 H 4.423350 8.706478 11.363590 6.572373 7.290170 38 H 6.768853 10.780680 12.682819 7.975940 8.785695 39 H 7.115207 9.734199 9.768865 5.796912 7.455427 40 H 4.919321 7.364957 7.983807 3.631721 5.625182 41 H 6.569767 4.507229 2.584536 2.261185 3.778252 42 H 8.867652 4.502956 2.590950 5.991512 6.106627 43 H 7.360457 2.554612 4.506179 5.763676 5.426618 44 H 4.183678 2.295777 6.144686 3.359310 2.073718 45 H 3.538494 3.824738 6.766938 2.721898 2.044207 46 H 4.193572 4.642361 5.468547 2.623272 5.181298 47 H 3.433492 4.388078 6.569967 3.939847 5.961138 48 H 4.592871 3.471888 4.882135 3.367066 5.264926 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433060 0.000000 9 N 9.149681 11.238041 7.628201 0.000000 10 C 1.317537 1.358380 5.739674 9.921924 0.000000 11 C 2.200613 1.319532 5.666054 11.312295 2.087780 12 C 2.439961 3.603120 3.364703 10.017249 3.477301 13 C 3.301193 4.419313 2.967040 9.999655 4.296972 14 C 4.615594 5.900734 2.476407 10.045315 5.734074 15 C 5.743598 6.938587 3.180573 10.374823 6.788864 16 C 4.730067 6.442856 1.300684 8.885558 5.999747 17 C 6.069575 8.068456 2.302822 7.749391 7.381693 18 C 5.264904 7.383021 1.381667 6.857042 6.568141 19 C 8.225403 10.371421 6.488109 1.157412 9.082932 20 C 5.638397 7.871970 2.467404 5.383559 6.859843 21 C 6.541986 8.786740 3.729540 4.825831 7.718031 22 C 7.256036 9.501068 4.874457 3.505118 8.324549 23 C 7.174958 9.385371 5.086530 2.591370 8.152615 24 C 6.358958 8.532223 4.254287 3.505622 7.340969 25 C 5.538209 7.736846 2.876152 4.827002 6.653706 26 C 4.022534 4.375439 4.426657 11.337053 4.657480 27 C 4.394854 4.490084 5.188095 11.514242 4.783105 28 C 5.475416 5.062814 6.534026 12.829530 5.626632 29 C 6.165472 5.513500 7.204906 13.912949 6.296400 30 C 5.906854 5.416540 6.681884 13.776343 6.201191 31 C 4.902552 4.865368 5.356506 12.553127 5.429395 32 H 2.098305 2.151006 6.362246 9.626201 1.081066 33 H 3.229542 2.145963 6.159868 12.257981 3.146822 34 H 3.250979 5.040517 1.919401 8.150763 4.394058 35 H 5.092223 6.131471 3.316625 10.936888 6.147815 36 H 6.944528 8.962997 3.345285 7.701480 8.241104 37 H 6.912698 9.107590 4.065505 5.629621 8.111736 38 H 8.083618 10.306692 5.830596 3.487353 9.119189 39 H 6.614386 8.679312 4.894442 3.488307 7.477658 40 H 5.132623 7.229411 2.532397 5.639946 6.226997 41 H 4.190520 4.564306 4.939429 10.715969 4.592720 42 H 7.110791 6.237347 8.277521 14.915191 7.119307 43 H 6.700328 6.081483 7.437696 14.683027 6.966196 44 H 3.266166 3.955061 4.073607 10.944316 4.121105 45 H 2.527586 4.182785 2.756327 9.188857 3.751503 46 H 5.641509 6.970084 3.005515 9.657314 6.672238 47 H 6.642026 7.926304 3.474371 10.554381 7.748527 48 H 6.090410 6.952472 4.187075 11.338863 6.994756 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799094 2.544393 1.563219 0.000000 15 C 5.897955 3.918816 2.562575 1.535152 0.000000 16 C 5.462752 2.976867 2.526380 1.506942 2.481672 17 C 7.239312 4.809219 4.825224 3.916772 4.664987 18 C 6.686715 4.391032 4.274906 3.672836 4.350959 19 C 10.358908 8.947572 8.922163 8.919691 9.277964 20 C 7.392108 5.362222 5.284752 4.937131 5.489379 21 C 8.368783 6.395391 6.521784 6.142927 6.775347 22 C 9.241265 7.469249 7.585890 7.340145 7.892927 23 C 9.242792 7.657938 7.619934 7.538551 7.942942 24 C 8.368333 6.821664 6.596037 6.599901 6.886220 25 C 7.400631 5.630752 5.344972 5.240327 5.575346 26 C 3.313270 2.515617 1.525463 2.537335 2.997961 27 C 3.739379 3.584011 2.536381 3.621036 3.662627 28 C 4.396832 4.719114 3.806072 4.763639 4.651824 29 C 4.696347 5.076619 4.348426 5.118541 5.091745 30 C 4.358717 4.386320 3.844262 4.417078 4.634067 31 C 3.668601 3.103782 2.557277 3.122684 3.614825 32 H 3.131499 4.464129 5.221925 6.638113 7.639220 33 H 1.080373 2.860538 3.598414 4.874906 5.922680 34 H 4.402959 2.664278 1.930553 2.481556 3.076708 35 H 4.909628 2.738038 2.163824 1.091717 2.153292 36 H 8.162178 5.770360 5.884761 4.952557 5.661500 37 H 8.609167 6.547608 6.810463 6.305235 7.047587 38 H 10.073010 8.327165 8.544877 8.268946 8.869991 39 H 8.618465 7.278216 6.937999 7.076285 7.229311 40 H 6.860648 5.149822 4.633909 4.619332 4.804903 41 H 4.035633 3.830582 2.733478 3.865120 3.816596 42 H 5.526371 6.123576 5.431235 6.168406 6.054535 43 H 4.998984 5.062659 4.689747 5.088637 5.344815 44 H 2.720010 1.089653 2.184922 2.812922 4.225003 45 H 3.297556 1.089277 2.176728 2.737804 4.183527 46 H 6.080232 4.222729 2.784158 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884083 4.244455 2.834374 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161079 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761812 10.288134 6.767201 27 C 4.877260 7.243170 6.561536 10.529914 7.377563 28 C 6.126795 8.530546 7.910203 11.865508 8.754875 29 C 6.576018 8.989350 8.553839 12.909684 9.549053 30 C 5.870178 8.219175 7.962877 12.722579 9.092995 31 C 4.531500 6.861740 6.611893 11.479015 7.764490 32 H 6.786233 7.985481 7.083665 8.881494 7.164873 33 H 5.739794 7.647119 7.230564 11.274426 8.085675 34 H 2.440165 4.189440 3.174840 7.094356 3.780336 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742027 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184532 5.870665 4.631904 2.673274 3.401507 40 H 3.784653 4.022169 2.686876 4.590109 2.148096 41 H 4.899689 7.145388 6.290315 9.774553 6.919995 42 H 7.639167 10.054616 9.629359 13.927625 10.618842 43 H 6.510983 8.775596 8.659551 13.611219 9.864637 44 H 3.387404 5.160521 5.010288 9.858608 6.122776 45 H 2.569722 3.956270 3.547284 8.105671 4.479176 46 H 2.769328 4.791375 4.198141 8.597405 5.102160 47 H 2.685115 4.464724 4.392228 9.448125 5.588226 48 H 3.436938 5.698738 5.407192 10.257771 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031670 9.070635 9.025596 7.925006 6.718405 27 C 8.702100 9.608969 9.365621 8.151581 7.069296 28 C 10.082202 10.990372 10.724506 9.489505 8.430287 29 C 10.838900 11.846025 11.706388 10.526760 9.387011 30 C 10.316522 11.422561 11.444980 10.360295 9.132852 31 C 8.963027 10.091849 10.173764 9.140347 7.882253 32 H 7.933121 8.371696 8.094781 7.336779 6.840995 33 H 9.088246 10.046473 10.107274 9.217221 8.168689 34 H 5.104755 5.995502 5.839043 4.726592 3.538844 35 H 6.797027 8.065428 8.393813 7.543032 6.170842 36 H 2.929254 4.246312 5.260326 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263444 9.056067 8.681110 7.414160 6.432774 42 H 11.915608 12.911990 12.743963 11.543903 10.425611 43 H 11.040871 12.198992 12.304975 11.266959 10.007025 44 H 7.076617 8.228819 8.539786 7.771864 6.543398 45 H 5.409856 6.502987 6.797836 6.086192 4.904933 46 H 6.455278 7.445010 7.325350 6.172336 4.940655 47 H 6.782673 7.941596 8.097405 7.135849 5.821766 48 H 7.837341 8.942434 8.944957 7.838043 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612861 6.429519 7.189281 7.200359 33 H 3.166056 3.689830 4.094491 4.083601 3.606114 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037454 4.989202 5.046324 4.094283 36 H 7.308992 8.318831 9.600984 10.029785 9.215796 37 H 8.331413 9.142329 10.508207 11.150996 10.504458 38 H 10.045914 10.630003 12.013159 12.838782 12.368834 39 H 8.148950 8.191561 9.476935 10.606754 10.581675 40 H 5.904851 6.139092 7.478016 8.484420 8.322701 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975769 4.040426 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319629 3.649040 4.727757 5.433459 5.217264 47 H 4.007838 4.724260 5.633817 5.956967 5.404930 48 H 2.671949 3.194779 3.927332 4.236446 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108869 4.161424 0.000000 34 H 4.434558 5.024657 4.982098 0.000000 35 H 2.827980 7.126646 4.779801 3.483582 0.000000 36 H 7.861024 8.796474 8.574208 5.230104 5.211525 37 H 9.129042 8.394213 9.261516 5.632521 6.806429 38 H 11.022691 9.124390 10.880899 7.017698 8.931497 39 H 9.437548 7.383294 9.494059 5.012707 8.081810 40 H 7.130681 6.480386 7.591289 2.756627 5.632993 41 H 3.363420 5.278906 4.253260 3.182830 4.521333 42 H 3.383811 7.967549 4.847945 6.933366 6.052491 43 H 2.132504 7.986103 4.103016 6.554082 4.562787 44 H 2.800208 5.158834 2.677559 3.644838 2.561066 45 H 4.099031 4.602618 3.783847 2.559403 3.028844 46 H 4.242154 7.415415 6.259520 2.653516 3.060121 47 H 4.428739 8.596353 6.840300 3.881577 2.514097 48 H 3.069371 7.887902 5.750525 3.754539 2.473937 36 37 38 39 40 36 H 0.000000 37 H 2.317035 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744377 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814944 10.099464 7.351514 5.456609 42 H 11.091051 12.233250 13.909939 11.582883 9.502760 43 H 9.723364 11.144998 13.113396 11.541163 9.239243 44 H 6.056176 7.087162 9.032618 8.286771 6.107826 45 H 4.864732 5.513096 7.318785 6.656069 4.598839 46 H 5.798920 6.885445 8.468967 6.399613 4.061906 47 H 5.351682 6.963057 8.869697 7.555545 5.164532 48 H 6.691899 8.110857 9.929645 8.105691 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974883 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490851 6.387158 6.050613 4.763281 4.411685 47 H 4.893551 6.870057 5.983104 4.908915 4.829179 48 H 3.558008 5.131491 4.544761 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493330431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000009 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1364 251. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000130 0.000000741 0.000000284 2 9 0.000000321 0.000001157 0.000000668 3 9 -0.000000395 0.000000394 -0.000000074 4 8 -0.000000149 0.000000013 -0.000000134 5 7 0.000000657 -0.000000232 0.000000365 6 7 0.000000745 -0.000000588 0.000000292 7 7 0.000001086 -0.000000580 0.000000437 8 7 -0.000000257 0.000000069 -0.000000097 9 7 -0.000000423 -0.000002123 -0.000001097 10 6 0.000000938 -0.000000742 0.000000187 11 6 0.000000950 -0.000000049 0.000000550 12 6 0.000000539 0.000000202 0.000000411 13 6 -0.000000006 0.000000317 0.000000168 14 6 -0.000000145 0.000000776 0.000000142 15 6 -0.000000583 0.000000782 -0.000000063 16 6 0.000000044 0.000000421 0.000000186 17 6 -0.000000039 0.000000161 0.000000046 18 6 -0.000000130 0.000000005 -0.000000173 19 6 -0.000000547 -0.000001729 -0.000001095 20 6 -0.000000263 -0.000000523 -0.000000390 21 6 -0.000000066 -0.000000720 -0.000000327 22 6 -0.000000126 -0.000001174 -0.000000567 23 6 -0.000000308 -0.000001354 -0.000000728 24 6 -0.000000489 -0.000001113 -0.000000698 25 6 -0.000000468 -0.000000743 -0.000000541 26 6 0.000000061 0.000000562 0.000000230 27 6 -0.000000203 0.000000350 0.000000049 28 6 -0.000000225 0.000000588 0.000000080 29 6 -0.000000019 0.000000955 0.000000381 30 6 0.000000138 0.000001143 0.000000541 31 6 0.000000191 0.000000960 0.000000442 32 1 0.000000998 -0.000001175 0.000000160 33 1 0.000000947 0.000000201 0.000000666 34 1 -0.000000179 -0.000000185 -0.000000147 35 1 -0.000000063 0.000000892 0.000000357 36 1 -0.000000060 0.000000242 0.000000088 37 1 0.000000029 -0.000000537 -0.000000155 38 1 -0.000000066 -0.000001275 -0.000000542 39 1 -0.000000635 -0.000001304 -0.000000942 40 1 -0.000000513 -0.000000570 -0.000000591 41 1 -0.000000304 0.000000063 -0.000000150 42 1 -0.000000064 0.000001106 0.000000400 43 1 0.000000276 0.000001447 0.000000746 44 1 0.000000653 0.000000464 0.000000588 45 1 0.000000526 0.000000042 0.000000360 46 1 -0.000000806 0.000000565 -0.000000238 47 1 -0.000000801 0.000001069 -0.000000077 48 1 -0.000000642 0.000001031 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000091 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= -6.37D-12 DEPred=-1.83D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.92522234D-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= 2.87415801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 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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 0.000033 0.000004 NO Predicted change in Energy=-3.773828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978139 7.926409 6.673787 2 9 0 -1.988849 10.819406 2.821672 3 9 0 2.368146 9.375475 -0.054392 4 8 0 1.084412 8.418266 4.470432 5 7 0 1.125790 11.197748 5.089107 6 7 0 2.143751 10.918674 5.934768 7 7 0 2.701451 12.623927 4.566409 8 7 0 -0.492437 7.381507 6.490010 9 7 0 3.769476 4.254691 11.989881 10 6 0 3.060376 11.797166 5.582694 11 6 0 1.479462 12.213710 4.284223 12 6 0 -0.101772 10.427962 5.116087 13 6 0 -0.055052 9.191344 4.179925 14 6 0 -1.351276 8.339417 4.374022 15 6 0 -1.369249 7.118147 3.444038 16 6 0 -1.478486 7.879641 5.803462 17 6 0 -2.193911 7.228546 8.034217 18 6 0 -0.874601 7.012623 7.765501 19 6 0 2.985460 4.722437 11.278447 20 6 0 0.120964 6.429659 8.682225 21 6 0 -0.114490 6.371197 10.060153 22 6 0 0.818226 5.809897 10.914098 23 6 0 2.013894 5.301724 10.397130 24 6 0 2.264391 5.361712 9.023636 25 6 0 1.322414 5.922189 8.177888 26 6 0 0.070070 9.649267 2.730205 27 6 0 1.179235 9.294618 1.966534 28 6 0 1.283829 9.733944 0.658679 29 6 0 0.321193 10.524505 0.058040 30 6 0 -0.790604 10.885546 0.808427 31 6 0 -0.892530 10.445724 2.114778 32 1 0 4.019171 11.848595 6.079454 33 1 0 0.823880 12.619178 3.527246 34 1 0 0.912122 7.972865 5.323128 35 1 0 -2.207685 8.975062 4.140860 36 1 0 -2.744184 7.002716 8.934817 37 1 0 -1.027576 6.781936 10.475298 38 1 0 0.628889 5.770690 11.980346 39 1 0 3.191634 4.967505 8.624426 40 1 0 1.511137 5.963310 7.112431 41 1 0 1.954116 8.677038 2.399298 42 1 0 0.441633 10.846935 -0.968924 43 1 0 -1.578956 11.502575 0.394470 44 1 0 -0.929805 11.080978 4.841723 45 1 0 -0.239749 10.104712 6.147104 46 1 0 -0.487269 6.499179 3.616918 47 1 0 -2.260363 6.514504 3.627479 48 1 0 -1.377502 7.428153 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918020 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647689 4.234244 4.799818 0.000000 5 N 5.482253 3.871096 5.596401 2.847805 0.000000 6 N 5.977755 5.174902 6.188849 3.085210 1.352505 7 N 7.665863 5.319711 5.658209 4.506840 2.188586 8 N 2.551354 5.245484 7.415391 2.764057 4.375486 9 N 9.341984 12.661352 13.162471 9.004833 10.139812 10 C 7.255129 5.837288 6.174180 4.069216 2.084599 11 C 6.630322 4.014016 5.260125 3.820488 1.343540 12 C 4.117971 2.996436 5.825983 2.421318 1.449209 13 C 4.045225 2.869671 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875233 2.438870 3.849319 15 C 3.697714 3.804019 5.594879 2.960448 5.057135 16 C 1.734535 4.218265 7.165790 2.938627 4.278129 17 C 1.718370 6.333006 9.531383 4.986322 5.953878 18 C 2.540022 6.338343 8.789152 4.083019 5.355364 19 C 8.187359 11.551357 12.266421 7.976353 9.148550 20 C 3.984786 7.620188 9.489791 4.756258 6.054324 21 C 4.699643 8.700310 10.839427 6.072301 7.038834 22 C 6.072252 9.922812 11.637154 6.956671 7.940658 23 C 6.758154 10.190895 11.222979 6.760364 7.982916 24 C 6.291548 9.291977 9.926310 5.609504 7.129954 25 C 4.977346 7.977234 8.988280 4.475743 6.116433 26 C 5.273676 2.369967 3.620786 2.360645 3.012766 27 C 6.427596 3.618425 2.346101 2.654523 3.657215 28 C 7.590328 4.070281 1.346371 4.037355 4.668660 29 C 7.836058 3.613990 2.350091 4.948530 5.139287 30 C 6.924178 2.343783 3.605895 4.797232 4.700453 31 C 5.610818 1.356928 4.059894 3.683476 3.672300 32 H 8.043576 6.911489 6.816617 4.792590 3.126666 33 H 6.810151 3.412984 5.072918 4.313368 2.133313 34 H 4.118321 4.772391 5.745001 0.977321 3.240416 35 H 2.847629 2.278103 6.220828 3.355077 4.117228 36 H 2.453610 7.246254 10.609985 6.049187 6.882186 37 H 4.423347 8.706503 11.363614 6.572403 7.290229 38 H 6.768850 10.780695 12.682839 7.975961 8.785730 39 H 7.115210 9.734172 9.768838 5.796878 7.455342 40 H 4.919326 7.364929 7.983776 3.631674 5.625093 41 H 6.569767 4.507229 2.584536 2.261182 3.778250 42 H 8.867657 4.502956 2.590949 5.991510 6.106626 43 H 7.360469 2.554612 4.506179 5.763676 5.426618 44 H 4.183710 2.295779 6.144686 3.359310 2.073718 45 H 3.538528 3.824740 6.766938 2.721899 2.044207 46 H 4.193551 4.642362 5.468545 2.623273 5.181298 47 H 3.433463 4.388078 6.569964 3.939848 5.961137 48 H 4.592856 3.471888 4.882132 3.367066 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446271 6.433049 0.000000 9 N 9.149647 11.238003 7.628201 0.000000 10 C 1.317537 1.358380 5.739664 9.921884 0.000000 11 C 2.200613 1.319532 5.666044 11.312263 2.087780 12 C 2.439961 3.603119 3.364695 10.017229 3.477301 13 C 3.301193 4.419310 2.967037 9.999648 4.296971 14 C 4.615594 5.900732 2.476408 10.045316 5.734072 15 C 5.743598 6.938583 3.180582 10.374840 6.788862 16 C 4.730070 6.442858 1.300683 8.885558 5.999750 17 C 6.069601 8.068482 2.302822 7.749391 7.381720 18 C 5.264910 7.383026 1.381667 6.857042 6.568146 19 C 8.225372 10.371387 6.488109 1.157412 9.082897 20 C 5.638390 7.871963 2.467404 5.383559 6.859837 21 C 6.542018 8.786773 3.729543 4.825830 7.718066 22 C 7.256056 9.501089 4.874459 3.505118 8.324572 23 C 7.174933 9.385345 5.086530 2.591370 8.152587 24 C 6.358890 8.532155 4.254284 3.505622 7.340895 25 C 5.538145 7.736784 2.876148 4.827002 6.653638 26 C 4.022533 4.375433 4.426656 11.337048 4.657477 27 C 4.394853 4.490077 5.188093 11.514239 4.783100 28 C 5.475414 5.062806 6.534026 12.829527 5.626626 29 C 6.165470 5.513492 7.204905 13.912945 6.296395 30 C 5.906853 5.416535 6.681884 13.776337 6.201187 31 C 4.902551 4.865364 5.356505 12.553120 5.429393 32 H 2.098305 2.151006 6.362235 9.626156 1.081065 33 H 3.229542 2.145963 6.159859 12.257951 3.146821 34 H 3.250970 5.040506 1.919401 8.150759 4.394047 35 H 5.092223 6.131471 3.316624 10.936886 6.147815 36 H 6.944561 8.963032 3.345285 7.701481 8.241140 37 H 6.912766 9.107660 4.065511 5.629621 8.111810 38 H 8.083660 10.306737 5.830600 3.487353 9.119237 39 H 6.614282 8.679204 4.894438 3.488308 7.477541 40 H 5.132516 7.229308 2.532390 5.639946 6.226886 41 H 4.190518 4.564298 4.939427 10.715968 4.592714 42 H 7.110789 6.237339 8.277521 14.915188 7.119301 43 H 6.700327 6.081479 7.437696 14.683020 6.966193 44 H 3.266166 3.955062 4.073600 10.944295 4.121105 45 H 2.527587 4.182786 2.756317 9.188834 3.751504 46 H 5.641509 6.970079 3.005525 9.657334 6.672235 47 H 6.642027 7.926300 3.474383 10.554405 7.748525 48 H 6.090408 6.952465 4.187082 11.338878 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391209 1.551711 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918817 2.562575 1.535153 0.000000 16 C 5.462755 2.976872 2.526381 1.506942 2.481671 17 C 7.239336 4.809241 4.825233 3.916771 4.664976 18 C 6.686719 4.391037 4.274909 3.672837 4.350960 19 C 10.358879 8.947554 8.922156 8.919692 9.277979 20 C 7.392102 5.362218 5.284751 4.937132 5.489386 21 C 8.368811 6.395412 6.521798 6.142932 6.775347 22 C 9.241282 7.469261 7.585900 7.340150 7.892931 23 C 9.242770 7.657923 7.619930 7.538553 7.942956 24 C 8.368275 6.821624 6.596017 6.599900 6.886241 25 C 7.400576 5.630713 5.344951 5.240325 5.575366 26 C 3.313265 2.515617 1.525463 2.537334 2.997961 27 C 3.739373 3.584010 2.536381 3.621035 3.662625 28 C 4.396825 4.719114 3.806072 4.763639 4.651822 29 C 4.696341 5.076619 4.348426 5.118541 5.091743 30 C 4.358713 4.386320 3.844262 4.417080 4.634066 31 C 3.668598 3.103783 2.557278 3.122685 3.614825 32 H 3.131498 4.464128 5.221923 6.638111 7.639217 33 H 1.080373 2.860538 3.598410 4.874904 5.922676 34 H 4.402950 2.664273 1.930553 2.481559 3.076716 35 H 4.909628 2.738039 2.163824 1.091717 2.153292 36 H 8.162210 5.770386 5.884771 4.952556 5.661486 37 H 8.609228 6.547653 6.810490 6.305243 7.047580 38 H 10.073048 8.327191 8.544894 8.268952 8.869991 39 H 8.618374 7.278156 6.937967 7.076281 7.229339 40 H 6.860558 5.149756 4.633869 4.619326 4.804933 41 H 4.035627 3.830581 2.733477 3.865118 3.816593 42 H 5.526365 6.123576 5.431235 6.168406 6.054534 43 H 4.998981 5.062660 4.689748 5.088638 5.344815 44 H 2.720010 1.089653 2.184922 2.812923 4.225005 45 H 3.297557 1.089277 2.176729 2.737805 4.183528 46 H 6.080229 4.222730 2.784159 2.169375 1.091283 47 H 6.848251 4.710692 3.511989 2.171192 1.091842 48 H 5.884077 4.244455 2.834373 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402186 3.771720 2.451984 2.418995 23 C 6.320139 5.196309 4.265684 1.433957 2.792190 24 C 5.542437 4.933606 3.763201 2.452099 2.418956 25 C 4.161076 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254443 5.761814 10.288130 6.767201 27 C 4.877259 7.243173 6.561537 10.529911 7.377563 28 C 6.126795 8.530549 7.910204 11.865506 8.754875 29 C 6.576019 8.989355 8.553841 12.909681 9.549053 30 C 5.870180 8.219183 7.962880 12.722575 9.092996 31 C 4.531503 6.861748 6.611896 11.479010 7.764490 32 H 6.786235 7.985508 7.083670 8.881454 7.164866 33 H 5.739797 7.647142 7.230568 11.274400 8.085670 34 H 2.440168 4.189446 3.174843 7.094353 3.780337 35 H 2.120359 4.267170 4.332009 9.797894 5.703128 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820199 2.742020 2.723897 4.581598 2.158321 38 H 6.858760 5.066110 4.644114 2.672999 3.401445 39 H 6.184529 5.870669 4.631904 2.673275 3.401507 40 H 3.784649 4.022175 2.686877 4.590108 2.148096 41 H 4.899687 7.145389 6.290314 9.774551 6.919995 42 H 7.639169 10.054620 9.629361 13.927621 10.618843 43 H 6.510986 8.775604 8.659554 13.611213 9.864638 44 H 3.387410 5.160544 5.010293 9.858589 6.122772 45 H 2.569727 3.956297 3.547290 8.105650 4.479171 46 H 2.769325 4.791360 4.198141 8.597423 5.102167 47 H 2.685113 4.464707 4.392230 9.448147 5.588235 48 H 3.436938 5.698729 5.407193 10.257785 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070645 9.025593 7.924989 6.718388 27 C 8.702114 9.608980 9.365619 8.151564 7.069279 28 C 10.082215 10.990384 10.724504 9.489489 8.430271 29 C 10.838914 11.846035 11.706386 10.526745 9.386996 30 C 10.316535 11.422571 11.444977 10.360279 9.132837 31 C 8.963041 10.091858 10.173760 9.140330 7.882236 32 H 7.933159 8.371720 8.094750 7.336697 6.840922 33 H 9.088272 10.046488 10.107254 9.217169 8.168640 34 H 5.104770 5.995514 5.839040 4.726574 3.538822 35 H 6.797029 8.065429 8.393811 7.543027 6.170837 36 H 2.929247 4.246308 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263458 9.056079 8.681108 7.414143 6.432756 42 H 11.915621 12.912001 12.743961 11.543888 10.425597 43 H 11.040884 12.199001 12.304972 11.266943 10.007010 44 H 7.076636 8.228830 8.539771 7.771826 6.543362 45 H 5.409878 6.502998 6.797818 6.086149 4.904890 46 H 6.455278 7.445015 7.325366 6.172362 4.940679 47 H 6.782669 7.941598 8.097425 7.135883 5.821799 48 H 7.837342 8.942439 8.944970 7.838061 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612855 6.429513 7.189276 7.200356 33 H 3.166051 3.689823 4.094484 4.083594 3.606108 34 H 3.200411 3.617334 4.999665 5.880580 5.636091 35 H 2.762729 4.037454 4.989204 5.046327 4.094286 36 H 7.308999 8.318834 9.600987 10.029791 9.215805 37 H 8.331439 9.142355 10.508232 11.151020 10.504483 38 H 10.045932 10.630023 12.013179 12.838801 12.368851 39 H 8.148920 8.191531 9.476908 10.606726 10.581648 40 H 5.904816 6.139058 7.477985 8.484391 8.322673 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040427 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319630 3.649039 4.727755 5.433458 5.217264 47 H 4.007837 4.724257 5.633814 5.956965 5.404928 48 H 2.671947 3.194776 3.927329 4.236444 3.850212 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108864 4.161424 0.000000 34 H 4.434559 5.024646 4.982089 0.000000 35 H 2.827983 7.126645 4.779801 3.483584 0.000000 36 H 7.861034 8.796511 8.574238 5.230111 5.211526 37 H 9.129067 8.394291 9.261572 5.632547 6.806435 38 H 11.022708 9.124444 10.880934 7.017716 8.931500 39 H 9.437520 7.383163 9.493978 5.012677 8.081802 40 H 7.130651 6.480267 7.591209 2.756580 5.632985 41 H 3.363420 5.278899 4.253254 3.182828 4.521332 42 H 3.383811 7.967543 4.847938 6.933366 6.052494 43 H 2.132504 7.986100 4.103012 6.554082 4.562791 44 H 2.800209 5.158835 2.677560 3.644834 2.561068 45 H 4.099032 4.602619 3.783848 2.559398 3.028844 46 H 4.242155 7.415412 6.259516 2.653525 3.060121 47 H 4.428738 8.596351 6.840296 3.881585 2.514096 48 H 3.069370 7.887897 5.750518 3.754545 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744388 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814969 10.099484 7.351483 5.456571 42 H 11.091056 12.233274 13.909957 11.582856 9.502732 43 H 9.723375 11.145023 13.113413 11.541137 9.239217 44 H 6.056204 7.087206 9.032642 8.286715 6.107768 45 H 4.864763 5.513146 7.318811 6.656006 4.598769 46 H 5.798902 6.885437 8.468968 6.399647 4.061944 47 H 5.351661 6.963038 8.869691 7.555591 5.164583 48 H 6.691887 8.110853 9.929646 8.105715 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974884 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490849 6.387158 6.050614 4.763283 4.411686 47 H 4.893548 6.870055 5.983102 4.908916 4.829180 48 H 3.558004 5.131489 4.544760 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495517644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3517. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2813 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2960 2784. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000082 0.000000762 0.000000241 2 9 0.000000478 0.000001054 0.000000684 3 9 -0.000000325 0.000000370 -0.000000123 4 8 -0.000000093 -0.000000174 0.000000041 5 7 0.000000817 0.000000064 0.000000168 6 7 0.000000788 -0.000000564 0.000000294 7 7 0.000000969 -0.000000452 0.000000402 8 7 -0.000000162 0.000000031 0.000000037 9 7 -0.000000478 -0.000002121 -0.000001161 10 6 0.000000950 -0.000000985 0.000000371 11 6 0.000000968 -0.000000082 0.000000584 12 6 0.000000249 -0.000000109 0.000000399 13 6 0.000000150 0.000000573 0.000000101 14 6 -0.000000234 0.000000562 0.000000273 15 6 -0.000000518 0.000000941 -0.000000022 16 6 -0.000000378 0.000000514 -0.000000033 17 6 -0.000000146 0.000000317 0.000000011 18 6 -0.000000155 -0.000000129 -0.000000219 19 6 -0.000000392 -0.000001807 -0.000000911 20 6 -0.000000196 -0.000000484 -0.000000260 21 6 -0.000000136 -0.000000692 -0.000000364 22 6 -0.000000043 -0.000001128 -0.000000507 23 6 -0.000000459 -0.000001299 -0.000000775 24 6 -0.000000472 -0.000001205 -0.000000771 25 6 -0.000000335 -0.000000778 -0.000000605 26 6 -0.000000192 0.000000580 0.000000266 27 6 -0.000000076 0.000000390 -0.000000063 28 6 -0.000000217 0.000000578 0.000000230 29 6 -0.000000095 0.000000971 0.000000286 30 6 0.000000215 0.000001143 0.000000540 31 6 0.000000073 0.000000952 0.000000604 32 1 0.000001028 -0.000001111 0.000000155 33 1 0.000000940 0.000000172 0.000000672 34 1 -0.000000202 -0.000000109 -0.000000260 35 1 -0.000000050 0.000000968 0.000000317 36 1 -0.000000003 0.000000275 0.000000073 37 1 0.000000097 -0.000000494 -0.000000160 38 1 -0.000000030 -0.000001218 -0.000000512 39 1 -0.000000665 -0.000001395 -0.000000948 40 1 -0.000000580 -0.000000651 -0.000000554 41 1 -0.000000305 0.000000087 -0.000000192 42 1 -0.000000086 0.000001104 0.000000408 43 1 0.000000279 0.000001423 0.000000741 44 1 0.000000643 0.000000493 0.000000560 45 1 0.000000550 0.000000069 0.000000346 46 1 -0.000000803 0.000000516 -0.000000285 47 1 -0.000000801 0.000001054 -0.000000069 48 1 -0.000000649 0.000001028 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 RMS 0.000000627 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 0.000000054 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= -2.73D-12 DEPred=-3.77D-11 R= 7.23D-02 Trust test= 7.23D-02 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.80879682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415798D-03 Quartic linear search produced a step of -0.56696. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 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 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.646732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926436 6.673795 2 9 0 -1.988850 10.819400 2.821669 3 9 0 2.368151 9.375478 -0.054390 4 8 0 1.084419 8.418276 4.470438 5 7 0 1.125779 11.197760 5.089105 6 7 0 2.143742 10.918693 5.934767 7 7 0 2.701431 12.623950 4.566408 8 7 0 -0.492434 7.381501 6.490008 9 7 0 3.769465 4.254658 11.989874 10 6 0 3.060360 11.797191 5.582693 11 6 0 1.479444 12.213725 4.284222 12 6 0 -0.101778 10.427966 5.116086 13 6 0 -0.055049 9.191348 4.179926 14 6 0 -1.351268 8.339412 4.374021 15 6 0 -1.369227 7.118138 3.444043 16 6 0 -1.478481 7.879644 5.803463 17 6 0 -2.193904 7.228569 8.034225 18 6 0 -0.874598 7.012628 7.765503 19 6 0 2.985451 4.722410 11.278442 20 6 0 0.120965 6.429656 8.682225 21 6 0 -0.114477 6.371219 10.060157 22 6 0 0.818237 5.809911 10.914099 23 6 0 2.013889 5.301705 10.397127 24 6 0 2.264372 5.361667 9.023629 25 6 0 1.322398 5.922152 8.177883 26 6 0 0.070073 9.649268 2.730205 27 6 0 1.179240 9.294622 1.966535 28 6 0 1.283833 9.733946 0.658680 29 6 0 0.321194 10.524501 0.058039 30 6 0 -0.790605 10.885540 0.808425 31 6 0 -0.892529 10.445720 2.114776 32 1 0 4.019154 11.848628 6.079454 33 1 0 0.823860 12.619189 3.527244 34 1 0 0.912125 7.972867 5.323129 35 1 0 -2.207681 8.975049 4.140851 36 1 0 -2.744175 7.002751 8.934828 37 1 0 -1.027549 6.781983 10.475305 38 1 0 0.628910 5.770724 11.980350 39 1 0 3.191603 4.967435 8.624415 40 1 0 1.511111 5.963255 7.112423 41 1 0 1.954123 8.677045 2.399300 42 1 0 0.441632 10.846930 -0.968926 43 1 0 -1.578958 11.502566 0.394466 44 1 0 -0.929816 11.080976 4.841720 45 1 0 -0.239754 10.104717 6.147103 46 1 0 -0.487243 6.499177 3.616931 47 1 0 -2.260337 6.514489 3.627483 48 1 0 -1.377477 7.428139 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918006 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647685 4.234244 4.799820 0.000000 5 N 5.482231 3.871090 5.596404 2.847805 0.000000 6 N 5.977735 5.174897 6.188851 3.085209 1.352505 7 N 7.665840 5.319704 5.658217 4.506843 2.188586 8 N 2.551354 5.245486 7.415392 2.764061 4.375497 9 N 9.341984 12.661359 13.162476 9.004837 10.139840 10 C 7.255108 5.837282 6.174185 4.069217 2.084599 11 C 6.630298 4.014009 5.260133 3.820491 1.343540 12 C 4.117948 2.996432 5.825985 2.421318 1.449209 13 C 4.045217 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994436 5.875231 2.438870 3.849319 15 C 3.697730 3.804027 5.594875 2.960443 5.057134 16 C 1.734535 4.218262 7.165789 2.938628 4.278127 17 C 1.718370 6.332997 9.531382 4.986319 5.953864 18 C 2.540022 6.338341 8.789153 4.083019 5.355366 19 C 8.187359 11.551363 12.266425 7.976357 9.148576 20 C 3.984786 7.620189 9.489793 4.756260 6.054336 21 C 4.699643 8.700304 10.839422 6.072293 7.038827 22 C 6.072252 9.922809 11.637150 6.956665 7.940659 23 C 6.758154 10.190900 11.222983 6.760368 7.982938 24 C 6.291547 9.291988 9.926322 5.609518 7.129997 25 C 4.977345 7.977244 8.988291 4.475759 6.116474 26 C 5.273669 2.369966 3.620786 2.360646 3.012765 27 C 6.427591 3.618425 2.346101 2.654525 3.657217 28 C 7.590323 4.070281 1.346371 4.037357 4.668661 29 C 7.836051 3.613990 2.350091 4.948532 5.139286 30 C 6.924169 2.343784 3.605895 4.797233 4.700450 31 C 5.610808 1.356928 4.059894 3.683476 3.672297 32 H 8.043556 6.911483 6.816621 4.792590 3.126666 33 H 6.810127 3.412978 5.072928 4.313372 2.133313 34 H 4.118316 4.772390 5.745002 0.977321 3.240425 35 H 2.847628 2.278104 6.220822 3.355078 4.117230 36 H 2.453610 7.246243 10.609984 6.049183 6.882168 37 H 4.423348 8.706490 11.363602 6.572388 7.290202 38 H 6.768852 10.780688 12.682830 7.975952 8.785719 39 H 7.115209 9.734190 9.768858 5.796900 7.455401 40 H 4.919324 7.364947 7.983796 3.631705 5.625153 41 H 6.569765 4.507229 2.584536 2.261185 3.778255 42 H 8.867650 4.502956 2.590950 5.991512 6.106626 43 H 7.360458 2.554612 4.506179 5.763677 5.426614 44 H 4.183683 2.295775 6.144689 3.359310 2.073718 45 H 3.538504 3.824738 6.766940 2.721897 2.044207 46 H 4.193566 4.642369 5.468545 2.623268 5.181295 47 H 3.433488 4.388086 6.569958 3.939844 5.961137 48 H 4.592869 3.471900 4.882125 3.367060 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446284 6.433062 0.000000 9 N 9.149681 11.238042 7.628201 0.000000 10 C 1.317537 1.358380 5.739677 9.921925 0.000000 11 C 2.200613 1.319532 5.666055 11.312294 2.087780 12 C 2.439962 3.603120 3.364703 10.017246 3.477301 13 C 3.301192 4.419311 2.967041 9.999655 4.296970 14 C 4.615594 5.900732 2.476407 10.045314 5.734073 15 C 5.743595 6.938583 3.180571 10.374820 6.788860 16 C 4.730070 6.442857 1.300684 8.885557 5.999750 17 C 6.069589 8.068468 2.302822 7.749391 7.381707 18 C 5.264913 7.383029 1.381667 6.857042 6.568150 19 C 8.225404 10.371423 6.488109 1.157412 9.082935 20 C 5.638405 7.871978 2.467404 5.383559 6.859853 21 C 6.542011 8.786765 3.729542 4.825831 7.718059 22 C 7.256058 9.501091 4.874458 3.505118 8.324574 23 C 7.174962 9.385375 5.086530 2.591370 8.152620 24 C 6.358943 8.532209 4.254285 3.505622 7.340954 25 C 5.538194 7.736832 2.876150 4.827002 6.653691 26 C 4.022532 4.375434 4.426658 11.337053 4.657476 27 C 4.394853 4.490081 5.188095 11.514244 4.783102 28 C 5.475415 5.062810 6.534027 12.829533 5.626628 29 C 6.165469 5.513493 7.204906 13.912951 6.296394 30 C 5.906850 5.416532 6.681885 13.776343 6.201184 31 C 4.902548 4.865361 5.356507 12.553127 5.429389 32 H 2.098305 2.151006 6.362249 9.626203 1.081065 33 H 3.229542 2.145963 6.159868 12.257979 3.146821 34 H 3.250981 5.040518 1.919403 8.150764 4.394058 35 H 5.092226 6.131473 3.316626 10.936888 6.147817 36 H 6.944545 8.963012 3.345285 7.701481 8.241122 37 H 6.912737 9.107630 4.065508 5.629621 8.111779 38 H 8.083649 10.306725 5.830598 3.487353 9.119226 39 H 6.614355 8.679281 4.894439 3.488307 7.477625 40 H 5.132589 7.229379 2.532393 5.639946 6.226962 41 H 4.190521 4.564306 4.939429 10.715973 4.592719 42 H 7.110788 6.237340 8.277522 14.915193 7.119301 43 H 6.700323 6.081474 7.437697 14.683027 6.966188 44 H 3.266166 3.955062 4.073607 10.944311 4.121105 45 H 2.527587 4.182786 2.756327 9.188852 3.751504 46 H 5.641504 6.970078 3.005511 9.657308 6.672231 47 H 6.642025 7.926300 3.474370 10.554380 7.748523 48 H 6.090405 6.952465 4.187072 11.338858 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562574 1.535153 0.000000 16 C 5.462753 2.976868 2.526381 1.506942 2.481671 17 C 7.239322 4.809227 4.825227 3.916771 4.664981 18 C 6.686721 4.391036 4.274909 3.672836 4.350955 19 C 10.358908 8.947570 8.922163 8.919690 9.277961 20 C 7.392114 5.362225 5.284754 4.937131 5.489375 21 C 8.368804 6.395404 6.521792 6.142929 6.775341 22 C 9.241282 7.469259 7.585897 7.340147 7.892921 23 C 9.242795 7.657937 7.619935 7.538551 7.942939 24 C 8.368320 6.821653 6.596031 6.599899 6.886219 25 C 7.400618 5.630741 5.344966 5.240325 5.575345 26 C 3.313266 2.515617 1.525463 2.537334 2.997961 27 C 3.739379 3.584012 2.536381 3.621033 3.662622 28 C 4.396831 4.719115 3.806072 4.763637 4.651820 29 C 4.696344 5.076619 4.348426 5.118540 5.091745 30 C 4.358711 4.386319 3.844262 4.417079 4.634071 31 C 3.668595 3.103782 2.557277 3.122685 3.614830 32 H 3.131498 4.464129 5.221923 6.638112 7.639214 33 H 1.080373 2.860538 3.598412 4.874905 5.922678 34 H 4.402960 2.664279 1.930553 2.481554 3.076702 35 H 4.909630 2.738043 2.163825 1.091717 2.153292 36 H 8.162190 5.770369 5.884764 4.952556 5.661494 37 H 8.609200 6.547631 6.810476 6.305239 7.047580 38 H 10.073036 8.327181 8.544887 8.268949 8.869984 39 H 8.618438 7.278196 6.937988 7.076281 7.229312 40 H 6.860619 5.149798 4.633895 4.619327 4.804905 41 H 4.035635 3.830584 2.733478 3.865116 3.816587 42 H 5.526368 6.123576 5.431235 6.168405 6.054535 43 H 4.998977 5.062659 4.689748 5.088638 5.344821 44 H 2.720010 1.089653 2.184922 2.812923 4.225006 45 H 3.297556 1.089277 2.176728 2.737807 4.183527 46 H 6.080229 4.222728 2.784158 2.169376 1.091283 47 H 6.848252 4.710692 3.511988 2.171191 1.091842 48 H 5.884079 4.244456 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761814 10.288135 6.767203 27 C 4.877259 7.243171 6.561537 10.529916 7.377565 28 C 6.126794 8.530546 7.910204 11.865511 8.754877 29 C 6.576017 8.989351 8.553840 12.909686 9.549055 30 C 5.870178 8.219177 7.962879 12.722580 9.092997 31 C 4.531500 6.861742 6.611895 11.479015 7.764491 32 H 6.786236 7.985497 7.083676 8.881498 7.164884 33 H 5.739794 7.647127 7.230569 11.274426 8.085679 34 H 2.440165 4.189443 3.174843 7.094357 3.780339 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644114 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784651 4.022172 2.686876 4.590108 2.148096 41 H 4.899687 7.145388 6.290316 9.774556 6.919998 42 H 7.639167 10.054616 9.629360 13.927627 10.618844 43 H 6.510983 8.775598 8.659552 13.611219 9.864639 44 H 3.387405 5.160527 5.010291 9.858604 6.122777 45 H 2.569725 3.956281 3.547290 8.105667 4.479178 46 H 2.769325 4.791366 4.198134 8.597399 5.102152 47 H 2.685114 4.464717 4.392224 9.448123 5.588221 48 H 3.436938 5.698734 5.407188 10.257767 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070642 9.025598 7.925001 6.718400 27 C 8.702108 9.608977 9.365623 8.151577 7.069292 28 C 10.082210 10.990380 10.724509 9.489502 8.430283 29 C 10.838908 11.846032 11.706390 10.526756 9.387007 30 C 10.316530 11.422567 11.444982 10.360291 9.132848 31 C 8.963035 10.091855 10.173765 9.140342 7.882248 32 H 7.933152 8.371725 8.094788 7.336763 6.840980 33 H 9.088264 10.046488 10.107276 9.217209 8.168677 34 H 5.104764 5.995510 5.839045 4.726588 3.538838 35 H 6.797030 8.065431 8.393813 7.543030 6.170840 36 H 2.929250 4.246311 5.260327 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263453 9.056075 8.681113 7.414156 6.432770 42 H 11.915616 12.911997 12.743966 11.543900 10.425607 43 H 11.040878 12.198998 12.304976 11.266955 10.007021 44 H 7.076628 8.228828 8.539784 7.771852 6.543387 45 H 5.409870 6.502996 6.797833 6.086179 4.904920 46 H 6.455268 7.445001 7.325344 6.172333 4.940652 47 H 6.782665 7.941589 8.097403 7.135852 5.821769 48 H 7.837336 8.942429 8.944953 7.838040 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612857 6.429514 7.189274 7.200352 33 H 3.166054 3.689831 4.094492 4.083598 3.606108 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037450 4.989199 5.046322 4.094282 36 H 7.308994 8.318832 9.600984 10.029786 9.215797 37 H 8.331426 9.142342 10.508220 11.151008 10.504470 38 H 10.045924 10.630015 12.013171 12.838793 12.368843 39 H 8.148940 8.191552 9.476927 10.606745 10.581666 40 H 5.904839 6.139080 7.478005 8.484410 8.322691 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319632 3.649038 4.727757 5.433463 5.217271 47 H 4.007837 4.724254 5.633811 5.956965 5.404932 48 H 2.671948 3.194770 3.927325 4.236445 3.850219 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434559 5.024657 4.982098 0.000000 35 H 2.827981 7.126648 4.779802 3.483582 0.000000 36 H 7.861026 8.796494 8.574218 5.230107 5.211526 37 H 9.129054 8.394260 9.261545 5.632535 6.806435 38 H 11.022700 9.124432 10.880923 7.017709 8.931501 39 H 9.437539 7.383257 9.494035 5.012697 8.081806 40 H 7.130670 6.480349 7.591263 2.756610 5.632989 41 H 3.363420 5.278904 4.253263 3.182829 4.521329 42 H 3.383811 7.967541 4.847942 6.933365 6.052488 43 H 2.132504 7.986095 4.103008 6.554082 4.562787 44 H 2.800208 5.158835 2.677559 3.644838 2.561071 45 H 4.099031 4.602619 3.783847 2.559403 3.028851 46 H 4.242160 7.415407 6.259519 2.653508 3.060121 47 H 4.428742 8.596349 6.840298 3.881572 2.514096 48 H 3.069377 7.887894 5.750523 3.754532 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317026 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814957 10.099476 7.351504 5.456596 42 H 11.091051 12.233262 13.909949 11.582875 9.502750 43 H 9.723366 11.145010 13.113405 11.541155 9.239234 44 H 6.056183 7.087183 9.032632 8.286752 6.107805 45 H 4.864744 5.513122 7.318801 6.656047 4.598813 46 H 5.798910 6.885434 8.468957 6.399612 4.061908 47 H 5.351674 6.963044 8.869686 7.555552 5.164541 48 H 6.691894 8.110852 9.929639 8.105689 5.719914 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974885 4.514110 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490845 6.387162 6.050621 4.763282 4.411683 47 H 4.893542 6.870055 5.983108 4.908917 4.829181 48 H 3.557995 5.131490 4.544769 4.417729 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493360448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000012 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000198 0.000000613 0.000000227 2 9 0.000000332 0.000001110 0.000000682 3 9 -0.000000408 0.000000404 -0.000000061 4 8 -0.000000137 -0.000000088 -0.000000072 5 7 0.000000728 -0.000000088 0.000000508 6 7 0.000000600 -0.000000540 0.000000018 7 7 0.000001128 -0.000000474 0.000000482 8 7 -0.000000277 0.000000094 -0.000000008 9 7 -0.000000558 -0.000002072 -0.000001219 10 6 0.000001003 -0.000000823 0.000000344 11 6 0.000000875 -0.000000287 0.000000533 12 6 0.000000589 0.000000218 0.000000412 13 6 0.000000044 0.000000370 0.000000125 14 6 -0.000000194 0.000000675 0.000000109 15 6 -0.000000662 0.000000813 -0.000000073 16 6 0.000000018 0.000000405 0.000000201 17 6 -0.000000080 0.000000299 0.000000134 18 6 -0.000000059 -0.000000024 -0.000000423 19 6 -0.000000179 -0.000001915 -0.000000749 20 6 -0.000000241 -0.000000517 -0.000000261 21 6 -0.000000169 -0.000000752 -0.000000395 22 6 -0.000000275 -0.000001065 -0.000000487 23 6 -0.000000395 -0.000001323 -0.000000822 24 6 -0.000000456 -0.000001151 -0.000000894 25 6 -0.000000428 -0.000000643 -0.000000599 26 6 -0.000000020 0.000000566 0.000000239 27 6 -0.000000184 0.000000364 0.000000020 28 6 -0.000000153 0.000000560 0.000000078 29 6 -0.000000079 0.000000966 0.000000373 30 6 0.000000159 0.000001131 0.000000551 31 6 0.000000197 0.000000938 0.000000454 32 1 0.000001035 -0.000001141 0.000000168 33 1 0.000000910 0.000000232 0.000000644 34 1 -0.000000135 -0.000000096 -0.000000158 35 1 -0.000000017 0.000001002 0.000000403 36 1 -0.000000035 0.000000254 0.000000083 37 1 0.000000071 -0.000000546 -0.000000164 38 1 -0.000000052 -0.000001284 -0.000000486 39 1 -0.000000606 -0.000001337 -0.000000937 40 1 -0.000000536 -0.000000598 -0.000000555 41 1 -0.000000291 0.000000077 -0.000000152 42 1 -0.000000064 0.000001106 0.000000403 43 1 0.000000283 0.000001440 0.000000748 44 1 0.000000652 0.000000462 0.000000598 45 1 0.000000512 0.000000021 0.000000328 46 1 -0.000000810 0.000000552 -0.000000262 47 1 -0.000000798 0.000001061 -0.000000076 48 1 -0.000000642 0.000001034 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000075 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= -3.64D-12 DEPred=-4.65D-12 R= 7.83D-01 Trust test= 7.83D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.45000509D-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= 2.87415802D-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 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 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-0.00000 0.01496 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.936623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978143 7.926395 6.673783 2 9 0 -1.988848 10.819412 2.821676 3 9 0 2.368138 9.375468 -0.054397 4 8 0 1.084411 8.418264 4.470430 5 7 0 1.125798 11.197744 5.089107 6 7 0 2.143760 10.918665 5.934765 7 7 0 2.701464 12.623917 4.566408 8 7 0 -0.492436 7.381512 6.490011 9 7 0 3.769478 4.254705 11.989887 10 6 0 3.060387 11.797154 5.582691 11 6 0 1.479472 12.213705 4.284223 12 6 0 -0.101767 10.427963 5.116087 13 6 0 -0.055052 9.191345 4.179925 14 6 0 -1.351277 8.339421 4.374024 15 6 0 -1.369257 7.118153 3.444037 16 6 0 -1.478487 7.879642 5.803463 17 6 0 -2.193915 7.228532 8.034213 18 6 0 -0.874603 7.012620 7.765500 19 6 0 2.985462 4.722448 11.278453 20 6 0 0.120963 6.429660 8.682226 21 6 0 -0.114501 6.371180 10.060151 22 6 0 0.818216 5.809883 10.914097 23 6 0 2.013896 5.301732 10.397134 24 6 0 2.264402 5.361739 9.023642 25 6 0 1.322424 5.922212 8.177893 26 6 0 0.070069 9.649268 2.730205 27 6 0 1.179231 9.294616 1.966532 28 6 0 1.283823 9.733941 0.658677 29 6 0 0.321188 10.524503 0.058039 30 6 0 -0.790606 10.885548 0.808428 31 6 0 -0.892530 10.445727 2.114780 32 1 0 4.019183 11.848579 6.079449 33 1 0 0.823891 12.619177 3.527247 34 1 0 0.912122 7.972865 5.323128 35 1 0 -2.207686 8.975068 4.140865 36 1 0 -2.744189 7.002695 8.934810 37 1 0 -1.027596 6.781900 10.475293 38 1 0 0.628870 5.770661 11.980343 39 1 0 3.191655 4.967550 8.624435 40 1 0 1.511156 5.963347 7.112438 41 1 0 1.954111 8.677033 2.399294 42 1 0 0.441626 10.846933 -0.968925 43 1 0 -1.578957 11.502580 0.394473 44 1 0 -0.929798 11.080981 4.841725 45 1 0 -0.239745 10.104713 6.147104 46 1 0 -0.487278 6.499182 3.616914 47 1 0 -2.260372 6.514513 3.627478 48 1 0 -1.377511 7.428161 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918026 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647692 4.234244 4.799818 0.000000 5 N 5.482267 3.871097 5.596403 2.847804 0.000000 6 N 5.977769 5.174903 6.188850 3.085207 1.352505 7 N 7.665878 5.319713 5.658212 4.506839 2.188586 8 N 2.551354 5.245483 7.415391 2.764057 4.375482 9 N 9.341984 12.661350 13.162475 9.004834 10.139803 10 C 7.255143 5.837290 6.174182 4.069214 2.084599 11 C 6.630336 4.014018 5.260127 3.820487 1.343540 12 C 4.117985 2.996436 5.825983 2.421318 1.449209 13 C 4.045231 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875232 2.438870 3.849319 15 C 3.697706 3.804017 5.594875 2.960449 5.057135 16 C 1.734535 4.218266 7.165789 2.938628 4.278131 17 C 1.718370 6.333010 9.531383 4.986324 5.953889 18 C 2.540023 6.338344 8.789152 4.083020 5.355366 19 C 8.187360 11.551355 12.266424 7.976354 9.148542 20 C 3.984786 7.620188 9.489791 4.756258 6.054322 21 C 4.699642 8.700314 10.839433 6.072308 7.038846 22 C 6.072251 9.922815 11.637161 6.956677 7.940666 23 C 6.758155 10.190894 11.222981 6.760365 7.982909 24 C 6.291549 9.291971 9.926307 5.609497 7.129933 25 C 4.977347 7.977227 8.988275 4.475735 6.116413 26 C 5.273680 2.369967 3.620786 2.360645 3.012766 27 C 6.427597 3.618425 2.346101 2.654523 3.657216 28 C 7.590328 4.070281 1.346371 4.037355 4.668662 29 C 7.836059 3.613990 2.350091 4.948530 5.139289 30 C 6.924181 2.343784 3.605895 4.797232 4.700455 31 C 5.610822 1.356928 4.059894 3.683476 3.672302 32 H 8.043589 6.911490 6.816619 4.792587 3.126666 33 H 6.810165 3.412987 5.072921 4.313368 2.133313 34 H 4.118324 4.772391 5.745002 0.977321 3.240412 35 H 2.847630 2.278103 6.220828 3.355078 4.117228 36 H 2.453609 7.246259 10.609984 6.049190 6.882199 37 H 4.423345 8.706512 11.363624 6.572414 7.290252 38 H 6.768849 10.780701 12.682849 7.975971 8.785745 39 H 7.115211 9.734163 9.768831 5.796867 7.455310 40 H 4.919328 7.364919 7.983765 3.631657 5.625058 41 H 6.569768 4.507229 2.584536 2.261182 3.778251 42 H 8.867657 4.502956 2.590949 5.991510 6.106628 43 H 7.360472 2.554612 4.506179 5.763676 5.426620 44 H 4.183727 2.295779 6.144686 3.359310 2.073718 45 H 3.538543 3.824739 6.766939 2.721899 2.044207 46 H 4.193542 4.642360 5.468541 2.623275 5.181298 47 H 3.433450 4.388075 6.569960 3.939849 5.961138 48 H 4.592848 3.471885 4.882128 3.367067 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446265 6.433044 0.000000 9 N 9.149635 11.237990 7.628202 0.000000 10 C 1.317537 1.358380 5.739658 9.921870 0.000000 11 C 2.200613 1.319532 5.666040 11.312253 2.087780 12 C 2.439961 3.603119 3.364692 10.017224 3.477301 13 C 3.301192 4.419310 2.967036 9.999648 4.296970 14 C 4.615593 5.900732 2.476409 10.045318 5.734071 15 C 5.743597 6.938583 3.180587 10.374849 6.788861 16 C 4.730071 6.442860 1.300683 8.885558 5.999751 17 C 6.069612 8.068494 2.302822 7.749391 7.381731 18 C 5.264911 7.383028 1.381667 6.857042 6.568148 19 C 8.225361 10.371375 6.488110 1.157412 9.082884 20 C 5.638387 7.871960 2.467404 5.383560 6.859833 21 C 6.542031 8.786786 3.729545 4.825831 7.718080 22 C 7.256064 9.501097 4.874460 3.505118 8.324580 23 C 7.174924 9.385335 5.086531 2.591370 8.152577 24 C 6.358864 8.532128 4.254283 3.505622 7.340865 25 C 5.538119 7.736759 2.876147 4.827002 6.653610 26 C 4.022533 4.375434 4.426655 11.337048 4.657477 27 C 4.394852 4.490078 5.188093 11.514241 4.783101 28 C 5.475415 5.062809 6.534025 12.829530 5.626628 29 C 6.165472 5.513496 7.204904 13.912946 6.296398 30 C 5.906854 5.416539 6.681883 13.776337 6.201190 31 C 4.902552 4.865366 5.356504 12.553120 5.429394 32 H 2.098305 2.151006 6.362228 9.626139 1.081066 33 H 3.229541 2.145963 6.159856 12.257942 3.146822 34 H 3.250964 5.040502 1.919401 8.150759 4.394041 35 H 5.092222 6.131471 3.316623 10.936886 6.147814 36 H 6.944576 8.963047 3.345285 7.701481 8.241155 37 H 6.912793 9.107687 4.065513 5.629621 8.111838 38 H 8.083678 10.306756 5.830602 3.487353 9.119257 39 H 6.614241 8.679162 4.894437 3.488308 7.477495 40 H 5.132473 7.229267 2.532388 5.639946 6.226840 41 H 4.190517 4.564298 4.939427 10.715971 4.592713 42 H 7.110791 6.237343 8.277520 14.915190 7.119305 43 H 6.700329 6.081483 7.437695 14.683020 6.966196 44 H 3.266166 3.955062 4.073598 10.944289 4.121106 45 H 2.527587 4.182786 2.756313 9.188829 3.751505 46 H 5.641509 6.970079 3.005532 9.657346 6.672234 47 H 6.642026 7.926300 3.474389 10.554416 7.748524 48 H 6.090407 6.952464 4.187086 11.338888 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391209 1.551711 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918817 2.562576 1.535153 0.000000 16 C 5.462757 2.976875 2.526382 1.506942 2.481670 17 C 7.239347 4.809251 4.825236 3.916771 4.664971 18 C 6.686721 4.391040 4.274910 3.672837 4.350961 19 C 10.358870 8.947549 8.922156 8.919695 9.277988 20 C 7.392100 5.362217 5.284751 4.937133 5.489390 21 C 8.368823 6.395421 6.521804 6.142934 6.775348 22 C 9.241289 7.469267 7.585905 7.340152 7.892934 23 C 9.242762 7.657919 7.619929 7.538554 7.942963 24 C 8.368252 6.821610 6.596010 6.599900 6.886252 25 C 7.400555 5.630699 5.344944 5.240325 5.575376 26 C 3.313266 2.515617 1.525463 2.537334 2.997959 27 C 3.739374 3.584011 2.536381 3.621034 3.662623 28 C 4.396828 4.719114 3.806072 4.763638 4.651818 29 C 4.696345 5.076620 4.348426 5.118540 5.091739 30 C 4.358716 4.386321 3.844262 4.417079 4.634063 31 C 3.668600 3.103783 2.557277 3.122684 3.614823 32 H 3.131499 4.464128 5.221922 6.638110 7.639215 33 H 1.080374 2.860538 3.598411 4.874905 5.922676 34 H 4.402946 2.664272 1.930552 2.481560 3.076720 35 H 4.909629 2.738039 2.163824 1.091717 2.153292 36 H 8.162224 5.770398 5.884775 4.952556 5.661480 37 H 8.609253 6.547672 6.810501 6.305246 7.047578 38 H 10.073064 8.327202 8.544902 8.268955 8.869993 39 H 8.618340 7.278135 6.937956 7.076281 7.229353 40 H 6.860523 5.149731 4.633855 4.619325 4.804947 41 H 4.035627 3.830582 2.733477 3.865117 3.816592 42 H 5.526369 6.123577 5.431235 6.168405 6.054530 43 H 4.998984 5.062661 4.689748 5.088637 5.344812 44 H 2.720010 1.089653 2.184922 2.812924 4.225005 45 H 3.297557 1.089277 2.176728 2.737805 4.183529 46 H 6.080229 4.222731 2.784159 2.169376 1.091283 47 H 6.848251 4.710693 3.511989 2.171192 1.091842 48 H 5.884076 4.244455 2.834373 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226148 0.000000 21 C 4.717553 3.027118 2.500925 3.716497 1.399122 22 C 5.973050 4.402185 3.771720 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452100 2.418957 25 C 4.161076 3.753899 2.487164 3.717338 1.398343 26 C 3.869692 6.254445 5.761815 10.288130 6.767201 27 C 4.877259 7.243174 6.561537 10.529913 7.377564 28 C 6.126794 8.530549 7.910204 11.865508 8.754876 29 C 6.576018 8.989356 8.553841 12.909682 9.549054 30 C 5.870181 8.219185 7.962881 12.722575 9.092996 31 C 4.531503 6.861751 6.611897 11.479009 7.764490 32 H 6.786236 7.985519 7.083671 8.881439 7.164861 33 H 5.739799 7.647153 7.230571 11.274392 8.085668 34 H 2.440169 4.189449 3.174845 7.094353 3.780337 35 H 2.120359 4.267170 4.332008 9.797894 5.703128 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820201 2.742016 2.723897 4.581599 2.158321 38 H 6.858761 5.066108 4.644114 2.673000 3.401445 39 H 6.184528 5.870670 4.631904 2.673275 3.401507 40 H 3.784648 4.022178 2.686877 4.590108 2.148096 41 H 4.899686 7.145389 6.290315 9.774553 6.919996 42 H 7.639168 10.054620 9.629361 13.927623 10.618843 43 H 6.510986 8.775607 8.659555 13.611213 9.864638 44 H 3.387414 5.160556 5.010297 9.858584 6.122772 45 H 2.569730 3.956309 3.547293 8.105645 4.479170 46 H 2.769324 4.791355 4.198143 8.597435 5.102173 47 H 2.685113 4.464700 4.392230 9.448158 5.588240 48 H 3.436938 5.698725 5.407194 10.257794 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031690 9.070650 9.025593 7.924983 6.718381 27 C 8.702120 9.608987 9.365620 8.151560 7.069273 28 C 10.082222 10.990390 10.724506 9.489485 8.430266 29 C 10.838919 11.846041 11.706386 10.526740 9.386990 30 C 10.316541 11.422575 11.444977 10.360274 9.132832 31 C 8.963046 10.091862 10.173760 9.140325 7.882230 32 H 7.933173 8.371730 8.094738 7.336663 6.840892 33 H 9.088283 10.046496 10.107248 9.217149 8.168622 34 H 5.104776 5.995519 5.839040 4.726568 3.538815 35 H 6.797029 8.065430 8.393810 7.543026 6.170835 36 H 2.929243 4.246305 5.260327 5.271301 4.275244 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263465 9.056085 8.681110 7.414138 6.432750 42 H 11.915627 12.912006 12.743963 11.543884 10.425592 43 H 11.040889 12.199005 12.304971 11.266938 10.007005 44 H 7.076645 8.228836 8.539767 7.771813 6.543350 45 H 5.409888 6.503004 6.797814 6.086134 4.904874 46 H 6.455280 7.445020 7.325376 6.172376 4.940692 47 H 6.782668 7.941600 8.097434 7.135899 5.821814 48 H 7.837344 8.942443 8.944977 7.838071 6.554919 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612855 6.429515 7.189278 7.200358 33 H 3.166052 3.689825 4.094487 4.083598 3.606113 34 H 3.200411 3.617335 4.999665 5.880580 5.636091 35 H 2.762729 4.037455 4.989204 5.046327 4.094286 36 H 7.309003 8.318836 9.600988 10.029792 9.215807 37 H 8.331449 9.142365 10.508242 11.151030 10.504492 38 H 10.045940 10.630032 12.013188 12.838809 12.368859 39 H 8.148910 8.191522 9.476899 10.606718 10.581639 40 H 5.904804 6.139045 7.477973 8.484380 8.322662 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319628 3.649036 4.727752 5.433454 5.217261 47 H 4.007835 4.724255 5.633811 5.956960 5.404924 48 H 2.671945 3.194773 3.927325 4.236439 3.850207 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434559 5.024640 4.982087 0.000000 35 H 2.827984 7.126645 4.779803 3.483584 0.000000 36 H 7.861038 8.796526 8.574252 5.230114 5.211526 37 H 9.129077 8.394322 9.261595 5.632558 6.806436 38 H 11.022715 9.124465 10.880949 7.017724 8.931500 39 H 9.437511 7.383110 9.493948 5.012666 8.081800 40 H 7.130640 6.480217 7.591179 2.756562 5.632983 41 H 3.363420 5.278898 4.253255 3.182829 4.521333 42 H 3.383811 7.967546 4.847942 6.933366 6.052494 43 H 2.132504 7.986103 4.103016 6.554083 4.562791 44 H 2.800208 5.158835 2.677559 3.644833 2.561069 45 H 4.099032 4.602620 3.783847 2.559396 3.028843 46 H 4.242152 7.415411 6.259517 2.653531 3.060121 47 H 4.428735 8.596350 6.840296 3.881590 2.514095 48 H 3.069366 7.887896 5.750518 3.754549 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708578 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744391 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814979 10.099494 7.351474 5.456558 42 H 11.091057 12.233283 13.909966 11.582848 9.502722 43 H 9.723378 11.145032 13.113420 11.541128 9.239207 44 H 6.056218 7.087224 9.032653 8.286696 6.107747 45 H 4.864777 5.513167 7.318823 6.655984 4.598742 46 H 5.798895 6.885436 8.468971 6.399665 4.061962 47 H 5.351651 6.963030 8.869689 7.555612 5.164605 48 H 6.691881 8.110851 9.929649 8.105728 5.719951 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974884 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490848 6.387153 6.050610 4.763284 4.411688 47 H 4.893547 6.870050 5.983098 4.908916 4.829181 48 H 3.558003 5.131484 4.544755 4.417724 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298965 0.0724521 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494433514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000214 0.000000761 0.000000221 2 9 0.000000502 0.000001058 0.000000664 3 9 -0.000000315 0.000000375 -0.000000131 4 8 -0.000000137 -0.000000183 0.000000008 5 7 0.000000868 0.000000081 0.000000010 6 7 0.000000910 -0.000000617 0.000000570 7 7 0.000000825 -0.000000516 0.000000267 8 7 -0.000000124 -0.000000030 0.000000044 9 7 -0.000000435 -0.000002137 -0.000001124 10 6 0.000000864 -0.000001021 0.000000356 11 6 0.000001030 0.000000168 0.000000571 12 6 0.000000134 -0.000000224 0.000000389 13 6 0.000000211 0.000000529 0.000000135 14 6 -0.000000233 0.000000479 0.000000289 15 6 -0.000000542 0.000000983 -0.000000010 16 6 -0.000000532 0.000000656 -0.000000201 17 6 -0.000000125 0.000000330 -0.000000016 18 6 -0.000000196 -0.000000183 -0.000000010 19 6 -0.000000494 -0.000001762 -0.000001002 20 6 -0.000000202 -0.000000479 -0.000000295 21 6 -0.000000093 -0.000000710 -0.000000353 22 6 0.000000015 -0.000001151 -0.000000520 23 6 -0.000000494 -0.000001276 -0.000000782 24 6 -0.000000491 -0.000001209 -0.000000727 25 6 -0.000000311 -0.000000803 -0.000000561 26 6 -0.000000162 0.000000565 0.000000261 27 6 -0.000000071 0.000000388 -0.000000067 28 6 -0.000000217 0.000000570 0.000000261 29 6 -0.000000082 0.000000983 0.000000266 30 6 0.000000206 0.000001148 0.000000530 31 6 0.000000041 0.000000964 0.000000645 32 1 0.000001006 -0.000001114 0.000000153 33 1 0.000000987 0.000000132 0.000000726 34 1 -0.000000231 -0.000000076 -0.000000289 35 1 -0.000000031 0.000000993 0.000000319 36 1 0.000000005 0.000000282 0.000000067 37 1 0.000000100 -0.000000477 -0.000000146 38 1 -0.000000015 -0.000001198 -0.000000533 39 1 -0.000000676 -0.000001409 -0.000000945 40 1 -0.000000575 -0.000000668 -0.000000567 41 1 -0.000000315 0.000000097 -0.000000195 42 1 -0.000000086 0.000001107 0.000000406 43 1 0.000000271 0.000001427 0.000000738 44 1 0.000000656 0.000000498 0.000000562 45 1 0.000000554 0.000000082 0.000000367 46 1 -0.000000785 0.000000511 -0.000000284 47 1 -0.000000783 0.000001056 -0.000000069 48 1 -0.000000649 0.000001018 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 RMS 0.000000633 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 0.000000086 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= 3.09D-11 DEPred=-3.94D-11 R=-7.86D-01 Trust test=-7.86D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.11630645D-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= 2.87415796D-03 Quartic linear search produced a step of -0.75867. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A7 1.78798 0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 -0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 -0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90808 0.00000 0.00000 -0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 -0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 -0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 -0.00000 0.00000 0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 0.00000 -0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08640 0.00000 -0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 0.00000 2.07674 A51 2.10756 0.00000 -0.00000 0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 0.00000 2.07745 A54 2.08945 0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 -0.00000 0.00000 -0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 0.00000 2.09445 A57 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 -0.00000 0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A60 2.08959 -0.00000 -0.00000 0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 -0.00000 -0.00000 -0.00000 2.08386 A65 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09195 A66 2.10603 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 -0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 -0.00000 0.00000 -0.00000 2.10076 A72 2.06799 0.00000 -0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 -0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 -0.00000 0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 0.00000 2.07932 A79 2.12242 -0.00000 -0.00000 0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 -0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D2 3.11343 0.00000 0.00000 -0.00000 0.00000 3.11344 D3 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11457 -0.00000 0.00000 -0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00001 0.00001 0.00002 1.27170 D6 -0.83569 0.00000 0.00001 0.00001 0.00002 -0.83567 D7 -2.93455 -0.00000 0.00001 0.00001 0.00002 -2.93453 D8 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 -0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 -0.00000 -0.00000 0.00000 0.00000 -3.11621 D13 0.03450 -0.00000 -0.00000 0.00000 -0.00000 0.03450 D14 -1.55881 -0.00000 -0.00000 -0.00000 -0.00000 -1.55881 D15 2.58204 -0.00000 -0.00000 -0.00000 -0.00000 2.58204 D16 0.54245 0.00000 -0.00000 -0.00000 -0.00000 0.54245 D17 1.55322 -0.00000 0.00000 -0.00000 0.00000 1.55322 D18 -0.58912 0.00000 0.00000 -0.00000 -0.00000 -0.58912 D19 -2.62871 0.00000 0.00000 -0.00000 -0.00000 -2.62871 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12023 -0.00000 -0.00000 0.00000 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D101 -3.12678 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01496 0.00000 0.00000 -0.00000 0.00000 0.01496 D103 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 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=-1.664709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926442 6.673797 2 9 0 -1.988849 10.819405 2.821673 3 9 0 2.368145 9.375471 -0.054394 4 8 0 1.084420 8.418277 4.470438 5 7 0 1.125782 11.197762 5.089102 6 7 0 2.143747 10.918696 5.934761 7 7 0 2.701433 12.623950 4.566398 8 7 0 -0.492434 7.381503 6.490010 9 7 0 3.769462 4.254655 11.989876 10 6 0 3.060366 11.797192 5.582683 11 6 0 1.479446 12.213725 4.284216 12 6 0 -0.101775 10.427968 5.116086 13 6 0 -0.055048 9.191349 4.179926 14 6 0 -1.351267 8.339414 4.374023 15 6 0 -1.369224 7.118137 3.444048 16 6 0 -1.478480 7.879647 5.803465 17 6 0 -2.193904 7.228571 8.034226 18 6 0 -0.874598 7.012629 7.765504 19 6 0 2.985449 4.722407 11.278444 20 6 0 0.120963 6.429656 8.682227 21 6 0 -0.114487 6.371201 10.060156 22 6 0 0.818226 5.809892 10.914099 23 6 0 2.013886 5.301703 10.397129 24 6 0 2.264378 5.361683 9.023633 25 6 0 1.322404 5.922168 8.177887 26 6 0 0.070073 9.649269 2.730205 27 6 0 1.179237 9.294620 1.966534 28 6 0 1.283828 9.733942 0.658678 29 6 0 0.321190 10.524499 0.058038 30 6 0 -0.790606 10.885541 0.808426 31 6 0 -0.892529 10.445722 2.114778 32 1 0 4.019161 11.848628 6.079440 33 1 0 0.823860 12.619189 3.527240 34 1 0 0.912126 7.972867 5.323129 35 1 0 -2.207680 8.975049 4.140850 36 1 0 -2.744176 7.002753 8.934829 37 1 0 -1.027566 6.781951 10.475303 38 1 0 0.628892 5.770690 11.980348 39 1 0 3.191616 4.967464 8.624421 40 1 0 1.511124 5.963285 7.112429 41 1 0 1.954119 8.677041 2.399298 42 1 0 0.441627 10.846927 -0.968927 43 1 0 -1.578959 11.502568 0.394468 44 1 0 -0.929813 11.080978 4.841723 45 1 0 -0.239748 10.104719 6.147104 46 1 0 -0.487241 6.499176 3.616940 47 1 0 -2.260335 6.514490 3.627486 48 1 0 -1.377470 7.428136 2.397812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918005 0.000000 3 F 8.714980 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482232 3.871087 5.596406 2.847805 0.000000 6 N 5.977738 5.174894 6.188851 3.085208 1.352505 7 N 7.665842 5.319699 5.658216 4.506842 2.188586 8 N 2.551354 5.245486 7.415393 2.764063 4.375500 9 N 9.341985 12.661360 13.162480 9.004840 10.139845 10 C 7.255111 5.837278 6.174183 4.069215 2.084599 11 C 6.630298 4.014004 5.260134 3.820490 1.343540 12 C 4.117949 2.996432 5.825987 2.421317 1.449209 13 C 4.045217 2.869670 4.882134 1.407275 2.499330 14 C 2.847136 2.994437 5.875229 2.438870 3.849320 15 C 3.697730 3.804033 5.594871 2.960441 5.057134 16 C 1.734535 4.218263 7.165788 2.938629 4.278128 17 C 1.718370 6.332997 9.531382 4.986321 5.953868 18 C 2.540023 6.338341 8.789153 4.083021 5.355370 19 C 8.187360 11.551364 12.266430 7.976360 9.148582 20 C 3.984786 7.620190 9.489795 4.756262 6.054341 21 C 4.699643 8.700310 10.839429 6.072301 7.038845 22 C 6.072252 9.922815 11.637158 6.956673 7.940675 23 C 6.758155 10.190901 11.222986 6.760370 7.982944 24 C 6.291548 9.291984 9.926320 5.609514 7.129990 25 C 4.977346 7.977240 8.988288 4.475754 6.116465 26 C 5.273668 2.369966 3.620786 2.360646 3.012764 27 C 6.427590 3.618425 2.346101 2.654525 3.657218 28 C 7.590322 4.070281 1.346371 4.037357 4.668662 29 C 7.836050 3.613990 2.350091 4.948532 5.139286 30 C 6.924168 2.343784 3.605895 4.797233 4.700449 31 C 5.610807 1.356928 4.059894 3.683476 3.672295 32 H 8.043560 6.911478 6.816618 4.792588 3.126666 33 H 6.810125 3.412972 5.072930 4.313371 2.133313 34 H 4.118317 4.772391 5.745001 0.977321 3.240427 35 H 2.847628 2.278106 6.220819 3.355078 4.117233 36 H 2.453610 7.246243 10.609983 6.049185 6.882172 37 H 4.423347 8.706500 11.363613 6.572400 7.290230 38 H 6.768851 10.780697 12.682841 7.975962 8.785743 39 H 7.115210 9.734182 9.768851 5.796892 7.455385 40 H 4.919326 7.364937 7.983787 3.631691 5.625131 41 H 6.569764 4.507229 2.584536 2.261185 3.778257 42 H 8.867648 4.502956 2.590950 5.991512 6.106625 43 H 7.360457 2.554612 4.506179 5.763677 5.426612 44 H 4.183681 2.295774 6.144692 3.359310 2.073718 45 H 3.538506 3.824738 6.766940 2.721895 2.044207 46 H 4.193564 4.642376 5.468545 2.623266 5.181295 47 H 3.433489 4.388090 6.569953 3.939843 5.961137 48 H 4.592871 3.471908 4.882116 3.367055 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433065 0.000000 9 N 9.149688 11.238051 7.628201 0.000000 10 C 1.317537 1.358380 5.739681 9.921935 0.000000 11 C 2.200613 1.319532 5.666058 11.312301 2.087780 12 C 2.439961 3.603119 3.364704 10.017248 3.477301 13 C 3.301192 4.419309 2.967042 9.999657 4.296969 14 C 4.615595 5.900731 2.476407 10.045314 5.734072 15 C 5.743593 6.938580 3.180568 10.374816 6.788857 16 C 4.730072 6.442858 1.300684 8.885558 5.999751 17 C 6.069595 8.068474 2.302822 7.749392 7.381714 18 C 5.264920 7.383035 1.381667 6.857042 6.568157 19 C 8.225412 10.371432 6.488109 1.157412 9.082945 20 C 5.638413 7.871985 2.467404 5.383559 6.859862 21 C 6.542034 8.786788 3.729543 4.825831 7.718084 22 C 7.256079 9.501114 4.874459 3.505118 8.324599 23 C 7.174970 9.385384 5.086530 2.591370 8.152630 24 C 6.358936 8.532202 4.254283 3.505622 7.340947 25 C 5.538186 7.736824 2.876147 4.827002 6.653683 26 C 4.022530 4.375430 4.426659 11.337056 4.657473 27 C 4.394853 4.490080 5.188096 11.514247 4.783100 28 C 5.475414 5.062808 6.534027 12.829536 5.626625 29 C 6.165467 5.513489 7.204907 13.912954 6.296391 30 C 5.906847 5.416527 6.681886 13.776346 6.201180 31 C 4.902545 4.865356 5.356508 12.553129 5.429385 32 H 2.098305 2.151006 6.362253 9.626215 1.081065 33 H 3.229542 2.145963 6.159870 12.257985 3.146821 34 H 3.250983 5.040519 1.919405 8.150766 4.394060 35 H 5.092229 6.131473 3.316627 10.936889 6.147819 36 H 6.944552 8.963018 3.345285 7.701483 8.241130 37 H 6.912770 9.107663 4.065511 5.629621 8.111815 38 H 8.083679 10.306757 5.830600 3.487353 9.119260 39 H 6.614337 8.679262 4.894437 3.488308 7.477605 40 H 5.132564 7.229355 2.532389 5.639946 6.226937 41 H 4.190522 4.564306 4.939430 10.715976 4.592719 42 H 7.110786 6.237336 8.277523 14.915197 7.119297 43 H 6.700320 6.081468 7.437698 14.683029 6.966184 44 H 3.266166 3.955063 4.073606 10.944312 4.121106 45 H 2.527586 4.182786 2.756328 9.188852 3.751504 46 H 5.641502 6.970076 3.005505 9.657300 6.672228 47 H 6.642025 7.926298 3.474368 10.554377 7.748522 48 H 6.090401 6.952460 4.187069 11.338853 6.994744 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391209 1.551710 0.000000 14 C 4.799092 2.544395 1.563218 0.000000 15 C 5.897950 3.918816 2.562574 1.535153 0.000000 16 C 5.462753 2.976868 2.526381 1.506942 2.481670 17 C 7.239325 4.809229 4.825228 3.916771 4.664979 18 C 6.686725 4.391038 4.274910 3.672835 4.350951 19 C 10.358915 8.947572 8.922165 8.919690 9.277956 20 C 7.392120 5.362227 5.284756 4.937131 5.489370 21 C 8.368822 6.395416 6.521800 6.142931 6.775335 22 C 9.241300 7.469269 7.585904 7.340148 7.892915 23 C 9.242801 7.657939 7.619937 7.538551 7.942934 24 C 8.368313 6.821645 6.596027 6.599897 6.886216 25 C 7.400609 5.630732 5.344961 5.240322 5.575342 26 C 3.313264 2.515617 1.525463 2.537333 2.997962 27 C 3.739379 3.584013 2.536381 3.621031 3.662619 28 C 4.396830 4.719116 3.806072 4.763635 4.651817 29 C 4.696341 5.076620 4.348426 5.118539 5.091745 30 C 4.358707 4.386320 3.844262 4.417079 4.634073 31 C 3.668591 3.103782 2.557277 3.122685 3.614833 32 H 3.131498 4.464128 5.221921 6.638112 7.639210 33 H 1.080374 2.860538 3.598411 4.874904 5.922677 34 H 4.402961 2.664279 1.930553 2.481553 3.076698 35 H 4.909631 2.738046 2.163825 1.091717 2.153292 36 H 8.162194 5.770370 5.884765 4.952556 5.661492 37 H 8.609229 6.547651 6.810488 6.305243 7.047574 38 H 10.073062 8.327196 8.544897 8.268951 8.869978 39 H 8.618422 7.278182 6.937980 7.076278 7.229310 40 H 6.860597 5.149779 4.633882 4.619322 4.804905 41 H 4.035637 3.830586 2.733478 3.865114 3.816581 42 H 5.526366 6.123577 5.431235 6.168403 6.054535 43 H 4.998972 5.062659 4.689748 5.088638 5.344825 44 H 2.720011 1.089653 2.184922 2.812923 4.225007 45 H 3.297557 1.089277 2.176728 2.737808 4.183528 46 H 6.080229 4.222728 2.784159 2.169376 1.091283 47 H 6.848251 4.710693 3.511988 2.171191 1.091842 48 H 5.884076 4.244456 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402186 3.771721 2.451984 2.418995 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452100 2.418957 25 C 4.161076 3.753898 2.487164 3.717338 1.398343 26 C 3.869690 6.254438 5.761815 10.288137 6.767205 27 C 4.877258 7.243171 6.561538 10.529919 7.377567 28 C 6.126793 8.530546 7.910204 11.865514 8.754879 29 C 6.576016 8.989350 8.553841 12.909689 9.549056 30 C 5.870178 8.219176 7.962879 12.722582 9.092998 31 C 4.531500 6.861742 6.611896 11.479017 7.764493 32 H 6.786238 7.985505 7.083684 8.881510 7.164894 33 H 5.739793 7.647129 7.230571 11.274431 8.085683 34 H 2.440166 4.189445 3.174845 7.094360 3.780342 35 H 2.120360 4.267171 4.332011 9.797898 5.703131 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820200 2.742019 2.723897 4.581599 2.158321 38 H 6.858760 5.066110 4.644114 2.673000 3.401445 39 H 6.184528 5.870669 4.631904 2.673275 3.401507 40 H 3.784648 4.022175 2.686876 4.590108 2.148096 41 H 4.899686 7.145388 6.290317 9.774559 6.920000 42 H 7.639166 10.054615 9.629361 13.927630 10.618846 43 H 6.510983 8.775597 8.659553 13.611221 9.864640 44 H 3.387403 5.160526 5.010290 9.858604 6.122777 45 H 2.569726 3.956284 3.547292 8.105667 4.479180 46 H 2.769323 4.791361 4.198127 8.597391 5.102145 47 H 2.685115 4.464716 4.392221 9.448120 5.588219 48 H 3.436937 5.698732 5.407185 10.257761 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031685 9.070648 9.025600 7.924998 6.718396 27 C 8.702116 9.608984 9.365626 8.151574 7.069288 28 C 10.082217 10.990387 10.724511 9.489499 8.430279 29 C 10.838915 11.846039 11.706392 10.526754 9.387003 30 C 10.316536 11.422574 11.444984 10.360288 9.132844 31 C 8.963041 10.091861 10.173766 9.140339 7.882244 32 H 7.933180 8.371753 8.094800 7.336756 6.840972 33 H 9.088280 10.046504 10.107281 9.217202 8.168669 34 H 5.104772 5.995517 5.839047 4.726584 3.538833 35 H 6.797033 8.065434 8.393814 7.543029 6.170838 36 H 2.929246 4.246308 5.260328 5.271301 4.275243 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263460 9.056083 8.681116 7.414153 6.432766 42 H 11.915622 12.912004 12.743968 11.543897 10.425604 43 H 11.040884 12.199003 12.304978 11.266951 10.007016 44 H 7.076637 8.228835 8.539784 7.771844 6.543377 45 H 5.409882 6.503006 6.797834 6.086169 4.904909 46 H 6.455258 7.444991 7.325336 6.172327 4.940647 47 H 6.782658 7.941582 8.097400 7.135853 5.821771 48 H 7.837331 8.942423 8.944947 7.838034 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625820 5.612854 6.429511 7.189270 7.200347 33 H 3.166052 3.689831 4.094492 4.083597 3.606104 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762725 4.037448 4.989196 5.046320 4.094281 36 H 7.308994 8.318831 9.600984 10.029785 9.215797 37 H 8.331437 9.142353 10.508231 11.151019 10.504480 38 H 10.045934 10.630025 12.013181 12.838803 12.368853 39 H 8.148932 8.191544 9.476920 10.606738 10.581659 40 H 5.904828 6.139070 7.477996 8.484401 8.322682 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740086 3.988218 4.920628 4.975774 4.040429 45 H 3.461014 4.488535 5.708028 6.129241 5.423524 46 H 3.319636 3.649040 4.727759 5.433467 5.217277 47 H 4.007836 4.724250 5.633807 5.956963 5.404932 48 H 2.671947 3.194763 3.927319 4.236444 3.850222 31 32 33 34 35 31 C 0.000000 32 H 6.466174 0.000000 33 H 3.108858 4.161423 0.000000 34 H 4.434559 5.024659 4.982099 0.000000 35 H 2.827980 7.126650 4.779802 3.483582 0.000000 36 H 7.861026 8.796504 8.574220 5.230110 5.211527 37 H 9.129065 8.394300 9.261571 5.632547 6.806441 38 H 11.022709 9.124470 10.880946 7.017718 8.931505 39 H 9.437532 7.383236 9.494020 5.012689 8.081803 40 H 7.130660 6.480323 7.591243 2.756595 5.632984 41 H 3.363420 5.278903 4.253266 3.182828 4.521326 42 H 3.383811 7.967537 4.847941 6.933365 6.052486 43 H 2.132504 7.986089 4.103004 6.554082 4.562787 44 H 2.800209 5.158835 2.677560 3.644838 2.561074 45 H 4.099032 4.602619 3.783848 2.559403 3.028856 46 H 4.242166 7.415403 6.259520 2.653502 3.060121 47 H 4.428743 8.596347 6.840297 3.881569 2.514094 48 H 3.069382 7.887888 5.750521 3.754525 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317016 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282705 4.951729 4.298252 0.000000 40 H 4.744388 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814968 10.099486 7.351497 5.456585 42 H 11.091050 12.233272 13.909959 11.582868 9.502741 43 H 9.723365 11.145020 13.113414 11.541148 9.239225 44 H 6.056182 7.087200 9.032645 8.286738 6.107787 45 H 4.864747 5.513143 7.318817 6.656031 4.598792 46 H 5.798905 6.885424 8.468946 6.399609 4.061907 47 H 5.351673 6.963035 8.869677 7.555555 5.164548 48 H 6.691893 8.110847 9.929633 8.105684 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478998 5.974888 4.514112 0.000000 45 H 4.571364 7.187005 6.069620 1.770110 0.000000 46 H 3.490843 6.387167 6.050628 4.763284 4.411681 47 H 4.893536 6.870052 5.983110 4.908918 4.829182 48 H 3.557985 5.131489 4.544775 4.417731 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492832412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000035 -0.000004 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000029 0.000014 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 0.000000074 0.000000551 0.000000176 2 9 0.000000378 0.000001074 0.000000667 3 9 -0.000000396 0.000000416 -0.000000063 4 8 -0.000000178 -0.000000164 -0.000000047 5 7 0.000000810 -0.000000033 0.000000407 6 7 0.000000706 -0.000000608 0.000000106 7 7 0.000000979 -0.000000434 0.000000416 8 7 -0.000000118 0.000000106 -0.000000126 9 7 -0.000000403 -0.000002181 -0.000001083 10 6 0.000000971 -0.000000878 0.000000455 11 6 0.000000902 -0.000000172 0.000000456 12 6 0.000000434 0.000000132 0.000000388 13 6 0.000000140 0.000000362 0.000000137 14 6 -0.000000182 0.000000563 0.000000200 15 6 -0.000000705 0.000000851 -0.000000087 16 6 -0.000000425 0.000000519 -0.000000072 17 6 -0.000000103 0.000000393 0.000000094 18 6 -0.000000255 -0.000000131 -0.000000053 19 6 -0.000000637 -0.000001633 -0.000001151 20 6 -0.000000197 -0.000000483 -0.000000293 21 6 -0.000000115 -0.000000727 -0.000000270 22 6 0.000000031 -0.000001100 -0.000000544 23 6 -0.000000339 -0.000001367 -0.000000730 24 6 -0.000000516 -0.000001271 -0.000000641 25 6 -0.000000304 -0.000000767 -0.000000583 26 6 -0.000000033 0.000000524 0.000000227 27 6 -0.000000173 0.000000400 0.000000029 28 6 -0.000000112 0.000000550 0.000000106 29 6 -0.000000084 0.000000967 0.000000336 30 6 0.000000148 0.000001139 0.000000544 31 6 0.000000130 0.000000925 0.000000532 32 1 0.000001031 -0.000001123 0.000000177 33 1 0.000000955 0.000000193 0.000000693 34 1 -0.000000111 -0.000000005 -0.000000205 35 1 0.000000035 0.000001061 0.000000444 36 1 -0.000000002 0.000000279 0.000000079 37 1 0.000000098 -0.000000443 -0.000000161 38 1 -0.000000019 -0.000001174 -0.000000533 39 1 -0.000000700 -0.000001417 -0.000000962 40 1 -0.000000585 -0.000000688 -0.000000603 41 1 -0.000000290 0.000000101 -0.000000157 42 1 -0.000000064 0.000001113 0.000000399 43 1 0.000000275 0.000001432 0.000000740 44 1 0.000000676 0.000000474 0.000000597 45 1 0.000000508 0.000000032 0.000000318 46 1 -0.000000806 0.000000548 -0.000000283 47 1 -0.000000780 0.000001066 -0.000000071 48 1 -0.000000647 0.000001029 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002181 RMS 0.000000626 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 0.000000095 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= -4.55D-12 DEPred=-1.66D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.86062547D-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= 2.87415802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.266311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978129 7.926431 6.673790 2 9 0 -1.988853 10.819394 2.821670 3 9 0 2.368156 9.375493 -0.054389 4 8 0 1.084419 8.418271 4.470435 5 7 0 1.125776 11.197754 5.089111 6 7 0 2.143735 10.918686 5.934776 7 7 0 2.701427 12.623949 4.566426 8 7 0 -0.492435 7.381495 6.490002 9 7 0 3.769468 4.254668 11.989875 10 6 0 3.060354 11.797187 5.582710 11 6 0 1.479442 12.213722 4.284233 12 6 0 -0.101781 10.427959 5.116086 13 6 0 -0.055049 9.191343 4.179923 14 6 0 -1.351269 8.339406 4.374016 15 6 0 -1.369228 7.118134 3.444034 16 6 0 -1.478482 7.879635 5.803456 17 6 0 -2.193902 7.228570 8.034222 18 6 0 -0.874597 7.012627 7.765499 19 6 0 2.985454 4.722418 11.278443 20 6 0 0.120967 6.429658 8.682223 21 6 0 -0.114463 6.371249 10.060157 22 6 0 0.818251 5.809943 10.914101 23 6 0 2.013891 5.301711 10.397126 24 6 0 2.264362 5.361644 9.023624 25 6 0 1.322388 5.922128 8.177878 26 6 0 0.070073 9.649267 2.730204 27 6 0 1.179242 9.294626 1.966535 28 6 0 1.283835 9.733955 0.658681 29 6 0 0.321195 10.524510 0.058041 30 6 0 -0.790605 10.885543 0.808427 31 6 0 -0.892531 10.445719 2.114777 32 1 0 4.019146 11.848624 6.079475 33 1 0 0.823861 12.619187 3.527254 34 1 0 0.912125 7.972861 5.323125 35 1 0 -2.207681 8.975044 4.140846 36 1 0 -2.744171 7.002755 8.934827 37 1 0 -1.027525 6.782034 10.475306 38 1 0 0.628935 5.770779 11.980355 39 1 0 3.191583 4.967391 8.624409 40 1 0 1.511091 5.963209 7.112415 41 1 0 1.954126 8.677050 2.399298 42 1 0 0.441634 10.846942 -0.968922 43 1 0 -1.578960 11.502569 0.394470 44 1 0 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6.332990 9.531384 4.986317 5.953853 18 C 2.540022 6.338335 8.789154 4.083017 5.355356 19 C 8.187359 11.551357 12.266427 7.976355 9.148563 20 C 3.984786 7.620184 9.489794 4.756257 6.054324 21 C 4.699644 8.700289 10.839415 6.072283 7.038796 22 C 6.072253 9.922795 11.637144 6.956656 7.940629 23 C 6.758154 10.190894 11.222984 6.760365 7.982925 24 C 6.291546 9.291991 9.926333 5.609525 7.130004 25 C 4.977344 7.977248 8.988302 4.475767 6.116483 26 C 5.273667 2.369966 3.620787 2.360646 3.012766 27 C 6.427592 3.618424 2.346101 2.654525 3.657217 28 C 7.590324 4.070281 1.346371 4.037358 4.668662 29 C 7.836050 3.613990 2.350091 4.948532 5.139288 30 C 6.924167 2.343784 3.605895 4.797233 4.700452 31 C 5.610805 1.356928 4.059894 3.683476 3.672299 32 H 8.043547 6.911487 6.816629 4.792594 3.126666 33 H 6.810123 3.412984 5.072925 4.313372 2.133313 34 H 4.118316 4.772389 5.745003 0.977321 3.240423 35 H 2.847628 2.278100 6.220823 3.355078 4.117230 36 H 2.453610 7.246236 10.609985 6.049181 6.882154 37 H 4.423350 8.706467 11.363589 6.572371 7.290157 38 H 6.768853 10.780669 12.682819 7.975938 8.785679 39 H 7.115207 9.734199 9.768876 5.796915 7.455422 40 H 4.919321 7.364960 7.983816 3.631727 5.625184 41 H 6.569767 4.507229 2.584536 2.261186 3.778254 42 H 8.867650 4.502956 2.590950 5.991512 6.106627 43 H 7.360455 2.554612 4.506179 5.763676 5.426616 44 H 4.183678 2.295774 6.144686 3.359310 2.073718 45 H 3.538496 3.824736 6.766939 2.721898 2.044207 46 H 4.193566 4.642369 5.468555 2.623273 5.181300 47 H 3.433495 4.388078 6.569961 3.939848 5.961138 48 H 4.592874 3.471897 4.882125 3.367058 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446278 6.433057 0.000000 9 N 9.149665 11.238023 7.628201 0.000000 10 C 1.317537 1.358380 5.739671 9.921905 0.000000 11 C 2.200613 1.319532 5.666051 11.312280 2.087780 12 C 2.439961 3.603120 3.364699 10.017238 3.477301 13 C 3.301193 4.419313 2.967039 9.999652 4.296972 14 C 4.615594 5.900735 2.476407 10.045314 5.734074 15 C 5.743596 6.938587 3.180573 10.374826 6.788863 16 C 4.730067 6.442856 1.300684 8.885558 5.999748 17 C 6.069574 8.068455 2.302822 7.749391 7.381692 18 C 5.264900 7.383018 1.381667 6.857042 6.568137 19 C 8.225388 10.371404 6.488109 1.157412 9.082915 20 C 5.638389 7.871963 2.467404 5.383559 6.859836 21 C 6.541973 8.786727 3.729539 4.825831 7.718018 22 C 7.256021 9.501052 4.874456 3.505118 8.324532 23 C 7.174945 9.385357 5.086530 2.591370 8.152600 24 C 6.358950 8.532216 4.254287 3.505622 7.340961 25 C 5.538204 7.736842 2.876153 4.827002 6.653701 26 C 4.022534 4.375439 4.426657 11.337051 4.657481 27 C 4.394856 4.490086 5.188096 11.514244 4.783108 28 C 5.475418 5.062816 6.534027 12.829533 5.626634 29 C 6.165472 5.513501 7.204906 13.912950 6.296401 30 C 5.906853 5.416540 6.681883 13.776340 6.201190 31 C 4.902551 4.865367 5.356505 12.553123 5.429394 32 H 2.098306 2.151006 6.362243 9.626180 1.081066 33 H 3.229541 2.145963 6.159865 12.257966 3.146822 34 H 3.250979 5.040517 1.919402 8.150762 4.394057 35 H 5.092225 6.131474 3.316626 10.936888 6.147818 36 H 6.944527 8.962995 3.345285 7.701480 8.241103 37 H 6.912683 9.107574 4.065504 5.629621 8.111720 38 H 8.083600 10.306672 5.830596 3.487353 9.119169 39 H 6.614380 8.679306 4.894443 3.488307 7.477651 40 H 5.132624 7.229413 2.532399 5.639946 6.226999 41 H 4.190523 4.564308 4.939431 10.715973 4.592723 42 H 7.110791 6.237348 8.277522 14.915193 7.119308 43 H 6.700326 6.081482 7.437695 14.683023 6.966195 44 H 3.266166 3.955062 4.073604 10.944304 4.121105 45 H 2.527585 4.182785 2.756322 9.188844 3.751502 46 H 5.641510 6.970087 3.005512 9.657314 6.672239 47 H 6.642027 7.926304 3.474378 10.554394 7.748527 48 H 6.090403 6.952467 4.187073 11.338862 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799094 2.544394 1.563219 0.000000 15 C 5.897955 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976867 2.526380 1.506942 2.481672 17 C 7.239311 4.809218 4.825224 3.916772 4.664987 18 C 6.686711 4.391028 4.274905 3.672835 4.350960 19 C 10.358894 8.947562 8.922159 8.919691 9.277967 20 C 7.392102 5.362216 5.284750 4.937131 5.489381 21 C 8.368771 6.395381 6.521780 6.142926 6.775349 22 C 9.241250 7.469237 7.585886 7.340145 7.892929 23 C 9.242781 7.657929 7.619932 7.538551 7.942945 24 C 8.368327 6.821659 6.596037 6.599902 6.886222 25 C 7.400627 5.630749 5.344973 5.240328 5.575348 26 C 3.313270 2.515617 1.525462 2.537334 2.997962 27 C 3.739380 3.584011 2.536381 3.621035 3.662625 28 C 4.396832 4.719114 3.806072 4.763638 4.651822 29 C 4.696347 5.076618 4.348426 5.118540 5.091746 30 C 4.358716 4.386319 3.844261 4.417078 4.634070 31 C 3.668600 3.103781 2.557277 3.122684 3.614828 32 H 3.131499 4.464129 5.221925 6.638114 7.639218 33 H 1.080373 2.860539 3.598413 4.874907 5.922681 34 H 4.402959 2.664278 1.930553 2.481555 3.076705 35 H 4.909631 2.738041 2.163825 1.091717 2.153292 36 H 8.162176 5.770358 5.884761 4.952557 5.661501 37 H 8.609152 6.547596 6.810457 6.305233 7.047589 38 H 10.072992 8.327152 8.544871 8.268945 8.869994 39 H 8.618461 7.278213 6.938000 7.076287 7.229314 40 H 6.860651 5.149823 4.633913 4.619334 4.804904 41 H 4.035635 3.830584 2.733479 3.865119 3.816591 42 H 5.526371 6.123575 5.431235 6.168405 6.054536 43 H 4.998982 5.062658 4.689747 5.088637 5.344820 44 H 2.720011 1.089653 2.184922 2.812923 4.225005 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080237 4.222731 2.784162 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244453 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433958 2.792189 24 C 5.542440 4.933603 3.763201 2.452099 2.418956 25 C 4.161080 3.753894 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761811 10.288133 6.767200 27 C 4.877260 7.243170 6.561537 10.529916 7.377565 28 C 6.126795 8.530546 7.910203 11.865511 8.754877 29 C 6.576017 8.989349 8.553838 12.909685 9.549053 30 C 5.870177 8.219173 7.962876 12.722577 9.092994 31 C 4.531499 6.861738 6.611891 11.479012 7.764488 32 H 6.786234 7.985480 7.083662 8.881475 7.164865 33 H 5.739794 7.647118 7.230560 11.274413 8.085669 34 H 2.440167 4.189442 3.174841 7.094356 3.780337 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820194 2.742029 2.723897 4.581599 2.158321 38 H 6.858758 5.066116 4.644115 2.672999 3.401445 39 H 6.184533 5.870664 4.631904 2.673274 3.401507 40 H 3.784654 4.022168 2.686875 4.590108 2.148096 41 H 4.899690 7.145390 6.290317 9.774557 6.919999 42 H 7.639167 10.054614 9.629359 13.927626 10.618843 43 H 6.510981 8.775593 8.659549 13.611216 9.864635 44 H 3.387404 5.160519 5.010283 9.858596 6.122769 45 H 2.569722 3.956269 3.547279 8.105658 4.479168 46 H 2.769324 4.791369 4.198137 8.597404 5.102157 47 H 2.685118 4.464730 4.392236 9.448138 5.588235 48 H 3.436939 5.698740 5.407192 10.257770 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031667 9.070631 9.025595 7.925008 6.718408 27 C 8.702099 9.608969 9.365623 8.151586 7.069301 28 C 10.082201 10.990372 10.724508 9.489510 8.430292 29 C 10.838898 11.846023 11.706389 10.526764 9.387015 30 C 10.316518 11.422556 11.444979 10.360297 9.132855 31 C 8.963022 10.091843 10.173761 9.140348 7.882254 32 H 7.933107 8.371679 8.094765 7.336770 6.840990 33 H 9.088235 10.046460 10.107264 9.217215 8.168686 34 H 5.104754 5.995502 5.839042 4.726594 3.538846 35 H 6.797026 8.065427 8.393812 7.543033 6.170843 36 H 2.929255 4.246313 5.260325 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263446 9.056069 8.681114 7.414166 6.432780 42 H 11.915606 12.911988 12.743965 11.543908 10.425616 43 H 11.040865 12.198986 12.304973 11.266960 10.007026 44 H 7.076606 8.228807 8.539776 7.771858 6.543395 45 H 5.409844 6.502973 6.797824 6.086185 4.904928 46 H 6.455276 7.445009 7.325349 6.172335 4.940653 47 H 6.782685 7.941609 8.097418 7.135860 5.821776 48 H 7.837341 8.942435 8.944957 7.838041 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612863 6.429522 7.189283 7.200359 33 H 3.166056 3.689830 4.094491 4.083600 3.606112 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046321 4.094280 36 H 7.308991 8.318831 9.600984 10.029784 9.215794 37 H 8.331408 9.142326 10.508204 11.150990 10.504450 38 H 10.045909 10.630002 12.013158 12.838778 12.368827 39 H 8.148953 8.191568 9.476943 10.606760 10.581679 40 H 5.904856 6.139100 7.478025 8.484428 8.322707 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920623 4.975769 4.040424 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319638 3.649048 4.727766 5.433470 5.217275 47 H 4.007836 4.724256 5.633812 5.956962 5.404927 48 H 2.671945 3.194769 3.927324 4.236444 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434558 5.024657 4.982097 0.000000 35 H 2.827979 7.126649 4.779804 3.483583 0.000000 36 H 7.861022 8.796473 8.574207 5.230106 5.211526 37 H 9.129034 8.394197 9.261502 5.632520 6.806427 38 H 11.022683 9.124369 10.880883 7.017697 8.931495 39 H 9.437551 7.383286 9.494055 5.012709 8.081811 40 H 7.130686 6.480387 7.591292 2.756632 5.632995 41 H 3.363420 5.278909 4.253261 3.182830 4.521330 42 H 3.383811 7.967551 4.847943 6.933366 6.052488 43 H 2.132504 7.986102 4.103013 6.554082 4.562785 44 H 2.800206 5.158835 2.677560 3.644837 2.561070 45 H 4.099030 4.602617 3.783848 2.559403 3.028849 46 H 4.242164 7.415416 6.259526 2.653513 3.060122 47 H 4.428737 8.596354 6.840299 3.881578 2.514093 48 H 3.069375 7.887895 5.750523 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708593 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744375 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814943 10.099465 7.351522 5.456618 42 H 11.091050 12.233244 13.909935 11.582890 9.502768 43 H 9.723361 11.144989 13.113388 11.541167 9.239248 44 H 6.056173 7.087148 9.032604 8.286768 6.107827 45 H 4.864730 5.513083 7.318770 6.656063 4.598838 46 H 5.798914 6.885442 8.468966 6.399612 4.061904 47 H 5.351689 6.963068 8.869710 7.555555 5.164539 48 H 6.691902 8.110858 9.929645 8.105689 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478994 5.974882 4.514108 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490856 6.387169 6.050624 4.763285 4.411684 47 H 4.893547 6.870052 5.983101 4.908915 4.829181 48 H 3.557994 5.131489 4.544768 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495585578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000043 0.000004 -0.000009 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2601 479. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000207 0.000000765 0.000000323 2 9 0.000000253 0.000001190 0.000000654 3 9 -0.000000402 0.000000390 -0.000000073 4 8 -0.000000113 0.000000045 -0.000000284 5 7 0.000000290 -0.000000315 0.000000377 6 7 0.000001074 -0.000000714 0.000000618 7 7 0.000000967 -0.000000854 0.000000639 8 7 -0.000000327 0.000000028 -0.000000172 9 7 -0.000000595 -0.000002066 -0.000001240 10 6 0.000000855 -0.000000439 -0.000000166 11 6 0.000001319 0.000000229 0.000000406 12 6 0.000000493 0.000000173 0.000000332 13 6 -0.000000086 0.000000141 0.000000226 14 6 -0.000000126 0.000000702 0.000000022 15 6 -0.000000704 0.000000814 -0.000000057 16 6 0.000000247 0.000000429 0.000000330 17 6 -0.000000007 0.000000208 0.000000073 18 6 -0.000000050 -0.000000017 -0.000000185 19 6 -0.000000066 -0.000001971 -0.000000694 20 6 -0.000000269 -0.000000535 -0.000000398 21 6 -0.000000081 -0.000000709 -0.000000421 22 6 -0.000000485 -0.000001070 -0.000000534 23 6 -0.000000365 -0.000001346 -0.000000792 24 6 -0.000000478 -0.000001041 -0.000001021 25 6 -0.000000556 -0.000000652 -0.000000532 26 6 0.000000167 0.000000613 0.000000250 27 6 -0.000000159 0.000000344 0.000000042 28 6 -0.000000302 0.000000621 0.000000067 29 6 0.000000013 0.000000941 0.000000417 30 6 0.000000137 0.000001124 0.000000514 31 6 0.000000220 0.000000976 0.000000354 32 1 0.000000914 -0.000001228 0.000000163 33 1 0.000000904 0.000000199 0.000000678 34 1 -0.000000197 -0.000000197 -0.000000002 35 1 -0.000000010 0.000000950 0.000000404 36 1 -0.000000090 0.000000230 0.000000091 37 1 0.000000029 -0.000000581 -0.000000140 38 1 -0.000000087 -0.000001337 -0.000000496 39 1 -0.000000566 -0.000001294 -0.000000937 40 1 -0.000000457 -0.000000534 -0.000000574 41 1 -0.000000310 0.000000069 -0.000000126 42 1 -0.000000071 0.000001087 0.000000399 43 1 0.000000260 0.000001440 0.000000746 44 1 0.000000641 0.000000489 0.000000600 45 1 0.000000543 0.000000047 0.000000400 46 1 -0.000000753 0.000000580 -0.000000244 47 1 -0.000000761 0.000001068 -0.000000048 48 1 -0.000000646 0.000001011 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000149 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= 1.68D-11 DEPred=-3.27D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-5.07749338D-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= 2.87415802D-03 Quartic linear search produced a step of -0.58575. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 0.00000 1.84687 R7 2.55586 0.00000 -0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 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2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 -0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 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0.00000 0.00429 D101 -3.12677 -0.00000 -0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 -0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 -0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.407592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978133 7.926421 6.673790 2 9 0 -1.988851 10.819400 2.821671 3 9 0 2.368150 9.375480 -0.054391 4 8 0 1.084417 8.418271 4.470435 5 7 0 1.125784 11.197755 5.089107 6 7 0 2.143745 10.918684 5.934770 7 7 0 2.701439 12.623941 4.566414 8 7 0 -0.492434 7.381504 6.490008 9 7 0 3.769469 4.254672 11.989878 10 6 0 3.060366 11.797181 5.582699 11 6 0 1.479452 12.213719 4.284225 12 6 0 -0.101776 10.427964 5.116086 13 6 0 -0.055050 9.191346 4.179925 14 6 0 -1.351271 8.339414 4.374021 15 6 0 -1.369238 7.118142 3.444038 16 6 0 -1.478483 7.879641 5.803461 17 6 0 -2.193906 7.228557 8.034220 18 6 0 -0.874598 7.012625 7.765501 19 6 0 2.985455 4.722421 11.278445 20 6 0 0.120966 6.429658 8.682225 21 6 0 -0.114479 6.371217 10.060155 22 6 0 0.818235 5.809913 10.914099 23 6 0 2.013892 5.301714 10.397129 24 6 0 2.264378 5.361680 9.023631 25 6 0 1.322403 5.922162 8.177884 26 6 0 0.070072 9.649267 2.730205 27 6 0 1.179238 9.294622 1.966534 28 6 0 1.283831 9.733946 0.658680 29 6 0 0.321192 10.524503 0.058039 30 6 0 -0.790606 10.885541 0.808426 31 6 0 -0.892530 10.445720 2.114777 32 1 0 4.019159 11.848615 6.079461 33 1 0 0.823870 12.619185 3.527247 34 1 0 0.912125 7.972866 5.323129 35 1 0 -2.207682 8.975055 4.140855 36 1 0 -2.744177 7.002733 8.934822 37 1 0 -1.027554 6.781976 10.475302 38 1 0 0.628906 5.770722 11.980350 39 1 0 3.191612 4.967453 8.624419 40 1 0 1.511118 5.963267 7.112425 41 1 0 1.954121 8.677044 2.399299 42 1 0 0.441631 10.846932 -0.968925 43 1 0 -1.578959 11.502568 0.394468 44 1 0 -0.929811 11.080976 4.841721 45 1 0 -0.239753 10.104714 6.147103 46 1 0 -0.487258 6.499175 3.616925 47 1 0 -2.260352 6.514499 3.627475 48 1 0 -1.377484 7.428147 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918011 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647687 4.234243 4.799820 0.000000 5 N 5.482242 3.871094 5.596404 2.847805 0.000000 6 N 5.977744 5.174900 6.188852 3.085210 1.352505 7 N 7.665851 5.319711 5.658217 4.506843 2.188586 8 N 2.551354 5.245483 7.415392 2.764059 4.375491 9 N 9.341984 12.661356 13.162476 9.004837 10.139828 10 C 7.255118 5.837287 6.174187 4.069218 2.084599 11 C 6.630310 4.014015 5.260130 3.820491 1.343540 12 C 4.117959 2.996434 5.825984 2.421318 1.449209 13 C 4.045221 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875232 2.438870 3.849319 15 C 3.697723 3.804020 5.594877 2.960447 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278129 17 C 1.718370 6.332999 9.531383 4.986320 5.953869 18 C 2.540022 6.338340 8.789153 4.083018 5.355363 19 C 8.187359 11.551360 12.266426 7.976356 9.148564 20 C 3.984786 7.620187 9.489792 4.756258 6.054329 21 C 4.699643 8.700302 10.839423 6.072294 7.038823 22 C 6.072252 9.922807 11.637151 6.956666 7.940653 23 C 6.758154 10.190897 11.222982 6.760366 7.982927 24 C 6.291547 9.291984 9.926321 5.609514 7.129982 25 C 4.977345 7.977241 8.988289 4.475754 6.116460 26 C 5.273672 2.369966 3.620786 2.360646 3.012766 27 C 6.427594 3.618425 2.346101 2.654524 3.657216 28 C 7.590325 4.070281 1.346371 4.037357 4.668662 29 C 7.836054 3.613990 2.350091 4.948531 5.139288 30 C 6.924173 2.343784 3.605895 4.797233 4.700453 31 C 5.610812 1.356928 4.059894 3.683476 3.672300 32 H 8.043565 6.911488 6.816624 4.792592 3.126666 33 H 6.810139 3.412985 5.072923 4.313370 2.133313 34 H 4.118319 4.772390 5.745002 0.977321 3.240420 35 H 2.847628 2.278101 6.220825 3.355078 4.117229 36 H 2.453610 7.246246 10.609984 6.049185 6.882175 37 H 4.423348 8.706489 11.363604 6.572390 7.290203 38 H 6.768851 10.780687 12.682832 7.975953 8.785715 39 H 7.115209 9.734185 9.768855 5.796896 7.455383 40 H 4.919324 7.364943 7.983793 3.631698 5.625136 41 H 6.569767 4.507229 2.584536 2.261184 3.778252 42 H 8.867653 4.502956 2.590950 5.991511 6.106627 43 H 7.360462 2.554612 4.506179 5.763676 5.426618 44 H 4.183697 2.295777 6.144687 3.359310 2.073718 45 H 3.538515 3.824738 6.766939 2.721898 2.044207 46 H 4.193556 4.642365 5.468550 2.623275 5.181300 47 H 3.433477 4.388075 6.569960 3.939849 5.961138 48 H 4.592864 3.471891 4.882125 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433055 0.000000 9 N 9.149665 11.238024 7.628202 0.000000 10 C 1.317537 1.358380 5.739669 9.921906 0.000000 11 C 2.200613 1.319532 5.666050 11.312280 2.087780 12 C 2.439962 3.603120 3.364698 10.017239 3.477301 13 C 3.301193 4.419312 2.967039 9.999653 4.296971 14 C 4.615594 5.900733 2.476408 10.045316 5.734073 15 C 5.743597 6.938585 3.180578 10.374832 6.788863 16 C 4.730070 6.442858 1.300684 8.885558 5.999750 17 C 6.069592 8.068473 2.302822 7.749391 7.381711 18 C 5.264909 7.383026 1.381667 6.857042 6.568146 19 C 8.225389 10.371405 6.488110 1.157412 9.082916 20 C 5.638395 7.871968 2.467404 5.383559 6.859842 21 C 6.542005 8.786760 3.729542 4.825831 7.718052 22 C 7.256049 9.501082 4.874458 3.505118 8.324564 23 C 7.174947 9.385359 5.086530 2.591370 8.152603 24 C 6.358924 8.532189 4.254286 3.505622 7.340932 25 C 5.538177 7.736815 2.876150 4.827002 6.653672 26 C 4.022534 4.375436 4.426656 11.337052 4.657479 27 C 4.394854 4.490082 5.188094 11.514243 4.783104 28 C 5.475416 5.062812 6.534026 12.829532 5.626631 29 C 6.165472 5.513498 7.204905 13.912950 6.296400 30 C 5.906854 5.416539 6.681883 13.776341 6.201190 31 C 4.902551 4.865366 5.356505 12.553125 5.429394 32 H 2.098305 2.151006 6.362241 9.626180 1.081065 33 H 3.229542 2.145963 6.159863 12.257967 3.146822 34 H 3.250975 5.040512 1.919402 8.150762 4.394053 35 H 5.092224 6.131472 3.316625 10.936888 6.147816 36 H 6.944550 8.963019 3.345285 7.701480 8.241127 37 H 6.912736 9.107629 4.065508 5.629621 8.111778 38 H 8.083643 10.306719 5.830598 3.487353 9.119218 39 H 6.614332 8.679256 4.894440 3.488307 7.477598 40 H 5.132567 7.229358 2.532394 5.639946 6.226939 41 H 4.190521 4.564303 4.939429 10.715973 4.592718 42 H 7.110791 6.237345 8.277521 14.915193 7.119306 43 H 6.700328 6.081482 7.437695 14.683024 6.966195 44 H 3.266166 3.955062 4.073603 10.944305 4.121105 45 H 2.527586 4.182785 2.756321 9.188845 3.751503 46 H 5.641511 6.970085 3.005518 9.657322 6.672239 47 H 6.642027 7.926302 3.474381 10.554399 7.748527 48 H 6.090405 6.952464 4.187077 11.338869 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976870 2.526381 1.506942 2.481671 17 C 7.239327 4.809233 4.825229 3.916771 4.664980 18 C 6.686719 4.391035 4.274908 3.672836 4.350959 19 C 10.358895 8.947563 8.922161 8.919692 9.277972 20 C 7.392107 5.362220 5.284752 4.937132 5.489382 21 C 8.368800 6.395402 6.521792 6.142929 6.775347 22 C 9.241276 7.469255 7.585896 7.340148 7.892928 23 C 9.242782 7.657930 7.619933 7.538552 7.942949 24 C 8.368304 6.821643 6.596027 6.599901 6.886231 25 C 7.400603 5.630732 5.344962 5.240326 5.575356 26 C 3.313267 2.515617 1.525463 2.537334 2.997960 27 C 3.739377 3.584011 2.536381 3.621034 3.662624 28 C 4.396830 4.719114 3.806072 4.763638 4.651820 29 C 4.696346 5.076619 4.348426 5.118539 5.091742 30 C 4.358715 4.386320 3.844262 4.417078 4.634066 31 C 3.668600 3.103782 2.557277 3.122684 3.614825 32 H 3.131499 4.464129 5.221924 6.638113 7.639218 33 H 1.080373 2.860539 3.598412 4.874906 5.922678 34 H 4.402955 2.664276 1.930553 2.481557 3.076711 35 H 4.909630 2.738040 2.163824 1.091717 2.153292 36 H 8.162198 5.770376 5.884767 4.952556 5.661492 37 H 8.609201 6.547632 6.810477 6.305239 7.047583 38 H 10.073032 8.327179 8.544887 8.268949 8.869991 39 H 8.618418 7.278185 6.937983 7.076284 7.229326 40 H 6.860602 5.149787 4.633889 4.619329 4.804919 41 H 4.035631 3.830583 2.733478 3.865118 3.816592 42 H 5.526370 6.123576 5.431235 6.168404 6.054532 43 H 4.998983 5.062660 4.689747 5.088637 5.344815 44 H 2.720011 1.089653 2.184922 2.812923 4.225005 45 H 3.297557 1.089277 2.176728 2.737806 4.183528 46 H 6.080234 4.222732 2.784162 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244453 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753897 2.487164 3.717338 1.398343 26 C 3.869691 6.254440 5.761813 10.288133 6.767202 27 C 4.877259 7.243172 6.561537 10.529916 7.377564 28 C 6.126794 8.530547 7.910203 11.865510 8.754876 29 C 6.576017 8.989352 8.553840 12.909685 9.549054 30 C 5.870178 8.219178 7.962878 12.722578 9.092996 31 C 4.531500 6.861744 6.611894 11.479013 7.764490 32 H 6.786236 7.985499 7.083671 8.881476 7.164872 33 H 5.739796 7.647133 7.230567 11.274414 8.085673 34 H 2.440167 4.189444 3.174842 7.094356 3.780337 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820197 2.742023 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644115 2.672999 3.401445 39 H 6.184531 5.870667 4.631904 2.673275 3.401507 40 H 3.784651 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774555 6.919997 42 H 7.639167 10.054617 9.629360 13.927626 10.618843 43 H 6.510983 8.775599 8.659552 13.611217 9.864637 44 H 3.387408 5.160535 5.010291 9.858598 6.122774 45 H 2.569726 3.956287 3.547288 8.105659 4.479174 46 H 2.769324 4.791362 4.198136 8.597412 5.102160 47 H 2.685116 4.464717 4.392232 9.448142 5.588235 48 H 3.436938 5.698733 5.407191 10.257776 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070641 9.025596 7.924998 6.718397 27 C 8.702109 9.608977 9.365622 8.151575 7.069289 28 C 10.082210 10.990380 10.724508 9.489499 8.430280 29 C 10.838908 11.846032 11.706389 10.526754 9.387004 30 C 10.316529 11.422566 11.444980 10.360288 9.132845 31 C 8.963034 10.091854 10.173762 9.140339 7.882245 32 H 7.933144 8.371713 8.094768 7.336738 6.840959 33 H 9.088261 10.046483 10.107265 9.217195 8.168664 34 H 5.104764 5.995510 5.839043 4.726584 3.538834 35 H 6.797028 8.065429 8.393812 7.543030 6.170840 36 H 2.929249 4.246310 5.260326 5.271296 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263454 9.056076 8.681112 7.414154 6.432767 42 H 11.915616 12.911997 12.743964 11.543898 10.425605 43 H 11.040877 12.198996 12.304974 11.266952 10.007018 44 H 7.076627 8.228825 8.539778 7.771844 6.543380 45 H 5.409868 6.502993 6.797826 6.086169 4.904910 46 H 6.455274 7.445009 7.325355 6.172347 4.940665 47 H 6.782675 7.941602 8.097421 7.135873 5.821789 48 H 7.837340 8.942435 8.944962 7.838050 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612859 6.429518 7.189280 7.200358 33 H 3.166054 3.689828 4.094489 4.083599 3.606112 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094283 36 H 7.308996 8.318833 9.600985 10.029787 9.215800 37 H 8.331427 9.142344 10.508221 11.151009 10.504470 38 H 10.045924 10.630016 12.013172 12.838793 12.368843 39 H 8.148936 8.191548 9.476924 10.606742 10.581662 40 H 5.904834 6.139076 7.478002 8.484406 8.322687 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319634 3.649044 4.727760 5.433463 5.217269 47 H 4.007835 4.724255 5.633811 5.956960 5.404924 48 H 2.671944 3.194770 3.927323 4.236440 3.850211 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108866 4.161424 0.000000 34 H 4.434559 5.024652 4.982094 0.000000 35 H 2.827981 7.126647 4.779802 3.483583 0.000000 36 H 7.861029 8.796498 8.574227 5.230109 5.211526 37 H 9.129054 8.394258 9.261547 5.632536 6.806432 38 H 11.022700 9.124423 10.880919 7.017709 8.931498 39 H 9.437535 7.383226 9.494017 5.012692 8.081806 40 H 7.130666 6.480324 7.591248 2.756603 5.632989 41 H 3.363420 5.278904 4.253258 3.182830 4.521331 42 H 3.383811 7.967548 4.847943 6.933366 6.052490 43 H 2.132504 7.986102 4.103014 6.554082 4.562787 44 H 2.800208 5.158835 2.677560 3.644836 2.561069 45 H 4.099031 4.602618 3.783848 2.559401 3.028846 46 H 4.242159 7.415415 6.259522 2.653520 3.060121 47 H 4.428735 8.596353 6.840297 3.881583 2.514093 48 H 3.069370 7.887895 5.750519 3.754537 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814959 10.099477 7.351501 5.456592 42 H 11.091053 12.233262 13.909950 11.582872 9.502747 43 H 9.723368 11.145010 13.113405 11.541151 9.239230 44 H 6.056192 7.087185 9.032631 8.286742 6.107796 45 H 4.864751 5.513123 7.318799 6.656035 4.598801 46 H 5.798904 6.885436 8.468964 6.399629 4.061924 47 H 5.351673 6.963050 8.869698 7.555575 5.164564 48 H 6.691893 8.110854 9.929644 8.105701 5.719925 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490854 6.387162 6.050618 4.763285 4.411686 47 H 4.893547 6.870049 5.983097 4.908915 4.829181 48 H 3.557997 5.131485 4.544761 4.417725 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493034592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000003 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000012 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2394 2216. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3140 1522. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000759 0.000000298 2 9 0.000000372 0.000001125 0.000000651 3 9 -0.000000350 0.000000403 -0.000000095 4 8 -0.000000160 -0.000000026 -0.000000121 5 7 0.000000802 -0.000000185 0.000000385 6 7 0.000000630 -0.000000532 0.000000164 7 7 0.000001145 -0.000000372 0.000000388 8 7 -0.000000187 -0.000000052 -0.000000189 9 7 -0.000000415 -0.000002158 -0.000001095 10 6 0.000000905 -0.000000913 0.000000338 11 6 0.000000756 -0.000000251 0.000000612 12 6 0.000000577 0.000000213 0.000000350 13 6 0.000000043 0.000000321 0.000000155 14 6 -0.000000190 0.000000611 0.000000145 15 6 -0.000000651 0.000000869 -0.000000036 16 6 -0.000000196 0.000000511 0.000000055 17 6 -0.000000098 0.000000332 0.000000045 18 6 -0.000000216 -0.000000081 -0.000000033 19 6 -0.000000602 -0.000001685 -0.000001133 20 6 -0.000000228 -0.000000505 -0.000000352 21 6 -0.000000078 -0.000000674 -0.000000299 22 6 -0.000000007 -0.000001092 -0.000000566 23 6 -0.000000323 -0.000001368 -0.000000700 24 6 -0.000000542 -0.000001246 -0.000000680 25 6 -0.000000384 -0.000000799 -0.000000564 26 6 0.000000028 0.000000579 0.000000223 27 6 -0.000000192 0.000000382 0.000000057 28 6 -0.000000225 0.000000571 0.000000149 29 6 -0.000000029 0.000000980 0.000000335 30 6 0.000000129 0.000001137 0.000000535 31 6 0.000000174 0.000000918 0.000000525 32 1 0.000001032 -0.000001133 0.000000178 33 1 0.000000954 0.000000217 0.000000655 34 1 -0.000000184 -0.000000152 -0.000000158 35 1 -0.000000005 0.000000954 0.000000364 36 1 -0.000000031 0.000000283 0.000000082 37 1 0.000000096 -0.000000435 -0.000000145 38 1 -0.000000024 -0.000001166 -0.000000533 39 1 -0.000000698 -0.000001421 -0.000000965 40 1 -0.000000565 -0.000000679 -0.000000611 41 1 -0.000000309 0.000000090 -0.000000162 42 1 -0.000000068 0.000001109 0.000000394 43 1 0.000000263 0.000001435 0.000000737 44 1 0.000000643 0.000000454 0.000000595 45 1 0.000000530 0.000000052 0.000000338 46 1 -0.000000760 0.000000552 -0.000000261 47 1 -0.000000766 0.000001057 -0.000000058 48 1 -0.000000653 0.000001015 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002158 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000108 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= -1.77D-11 DEPred=-6.41D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.56379020D-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= 2.87415799D-03 Quartic linear search produced a step of -0.35155. Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 -0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 -0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15217 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 -0.00000 0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 0.00000 1.86991 A24 1.91181 -0.00000 -0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 -0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 -0.00000 0.00000 0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 -0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 -0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 -0.00000 0.00000 0.00000 1.88807 A39 1.98332 -0.00000 -0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 -0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 -0.00000 -0.00000 0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 -0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 -0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 0.00000 2.07674 A51 2.10756 -0.00000 -0.00000 0.00000 -0.00000 2.10756 A52 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 -0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 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0.00010 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.094988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.926443 6.673798 2 9 0 -1.988852 10.819393 2.821665 3 9 0 2.368159 9.375482 -0.054386 4 8 0 1.084419 8.418275 4.470439 5 7 0 1.125775 11.197762 5.089106 6 7 0 2.143736 10.918698 5.934771 7 7 0 2.701426 12.623953 4.566411 8 7 0 -0.492435 7.381499 6.490007 9 7 0 3.769465 4.254649 11.989869 10 6 0 3.060355 11.797196 5.582698 11 6 0 1.479441 12.213725 4.284222 12 6 0 -0.101781 10.427965 5.116085 13 6 0 -0.055049 9.191346 4.179925 14 6 0 -1.351269 8.339411 4.374021 15 6 0 -1.369230 7.118137 3.444042 16 6 0 -1.478481 7.879643 5.803463 17 6 0 -2.193900 7.228578 8.034228 18 6 0 -0.874596 7.012631 7.765504 19 6 0 2.985452 4.722403 11.278438 20 6 0 0.120966 6.429657 8.682225 21 6 0 -0.114472 6.371223 10.060157 22 6 0 0.818241 5.809913 10.914099 23 6 0 2.013890 5.301702 10.397124 24 6 0 2.264370 5.361661 9.023625 25 6 0 1.322397 5.922149 8.177881 26 6 0 0.070074 9.649266 2.730205 27 6 0 1.179243 9.294623 1.966537 28 6 0 1.283838 9.733946 0.658682 29 6 0 0.321198 10.524499 0.058039 30 6 0 -0.790603 10.885536 0.808423 31 6 0 -0.892529 10.445716 2.114774 32 1 0 4.019147 11.848635 6.079461 33 1 0 0.823858 12.619188 3.527242 34 1 0 0.912125 7.972867 5.323131 35 1 0 -2.207681 8.975049 4.140852 36 1 0 -2.744170 7.002764 8.934834 37 1 0 -1.027542 6.781992 10.475306 38 1 0 0.628916 5.770728 11.980350 39 1 0 3.191598 4.967424 8.624410 40 1 0 1.511107 5.963249 7.112420 41 1 0 1.954127 8.677048 2.399304 42 1 0 0.441638 10.846928 -0.968926 43 1 0 -1.578957 11.502560 0.394463 44 1 0 -0.929819 11.080974 4.841718 45 1 0 -0.239757 10.104717 6.147102 46 1 0 -0.487249 6.499173 3.616931 47 1 0 -2.260343 6.514492 3.627479 48 1 0 -1.377477 7.428139 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918003 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647684 4.234244 4.799820 0.000000 5 N 5.482225 3.871092 5.596403 2.847807 0.000000 6 N 5.977728 5.174899 6.188851 3.085212 1.352506 7 N 7.665833 5.319707 5.658215 4.506845 2.188586 8 N 2.551354 5.245485 7.415392 2.764060 4.375499 9 N 9.341984 12.661360 13.162471 9.004836 10.139844 10 C 7.255101 5.837285 6.174184 4.069220 2.084599 11 C 6.630292 4.014012 5.260129 3.820492 1.343540 12 C 4.117943 2.996434 5.825984 2.421318 1.449209 13 C 4.045215 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875233 2.438870 3.849319 15 C 3.697733 3.804022 5.594880 2.960446 5.057136 16 C 1.734535 4.218261 7.165791 2.938627 4.278126 17 C 1.718370 6.332994 9.531382 4.986316 5.953857 18 C 2.540022 6.338340 8.789152 4.083017 5.355363 19 C 8.187359 11.551364 12.266421 7.976356 9.148579 20 C 3.984786 7.620189 9.489790 4.756257 6.054335 21 C 4.699644 8.700304 10.839419 6.072290 7.038824 22 C 6.072253 9.922809 11.637146 6.956662 7.940657 23 C 6.758154 10.190900 11.222979 6.760366 7.982940 24 C 6.291547 9.291989 9.926319 5.609517 7.130001 25 C 4.977345 7.977244 8.988289 4.475758 6.116477 26 C 5.273668 2.369966 3.620786 2.360646 3.012765 27 C 6.427592 3.618425 2.346101 2.654524 3.657216 28 C 7.590324 4.070281 1.346371 4.037357 4.668661 29 C 7.836052 3.613990 2.350091 4.948531 5.139286 30 C 6.924169 2.343784 3.605895 4.797233 4.700451 31 C 5.610807 1.356928 4.059894 3.683476 3.672298 32 H 8.043549 6.911485 6.816621 4.792594 3.126666 33 H 6.810121 3.412981 5.072923 4.313372 2.133313 34 H 4.118314 4.772391 5.745002 0.977321 3.240426 35 H 2.847627 2.278101 6.220826 3.355078 4.117228 36 H 2.453610 7.246240 10.609984 6.049180 6.882159 37 H 4.423349 8.706489 11.363599 6.572384 7.290196 38 H 6.768852 10.780688 12.682826 7.975948 8.785716 39 H 7.115208 9.734191 9.768855 5.796901 7.455409 40 H 4.919323 7.364947 7.983795 3.631705 5.625159 41 H 6.569766 4.507229 2.584536 2.261185 3.778253 42 H 8.867652 4.502956 2.590950 5.991511 6.106625 43 H 7.360458 2.554612 4.506179 5.763676 5.426615 44 H 4.183676 2.295777 6.144688 3.359310 2.073718 45 H 3.538496 3.824739 6.766938 2.721897 2.044207 46 H 4.193567 4.642366 5.468553 2.623274 5.181301 47 H 3.433493 4.388078 6.569963 3.939848 5.961138 48 H 4.592873 3.471893 4.882128 3.367061 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446286 6.433063 0.000000 9 N 9.149686 11.238046 7.628201 0.000000 10 C 1.317537 1.358380 5.739678 9.921930 0.000000 11 C 2.200613 1.319532 5.666056 11.312298 2.087780 12 C 2.439961 3.603120 3.364704 10.017249 3.477301 13 C 3.301194 4.419312 2.967041 9.999655 4.296972 14 C 4.615595 5.900733 2.476407 10.045314 5.734074 15 C 5.743598 6.938585 3.180571 10.374821 6.788863 16 C 4.730069 6.442856 1.300684 8.885558 5.999749 17 C 6.069580 8.068461 2.302822 7.749391 7.381699 18 C 5.264910 7.383026 1.381667 6.857042 6.568146 19 C 8.225408 10.371426 6.488109 1.157412 9.082938 20 C 5.638403 7.871976 2.467404 5.383559 6.859850 21 C 6.542006 8.786761 3.729542 4.825831 7.718053 22 C 7.256054 9.501088 4.874458 3.505118 8.324570 23 C 7.174964 9.385377 5.086530 2.591370 8.152622 24 C 6.358949 8.532214 4.254285 3.505622 7.340960 25 C 5.538199 7.736836 2.876149 4.827002 6.653695 26 C 4.022533 4.375435 4.426657 11.337052 4.657478 27 C 4.394854 4.490081 5.188095 11.514241 4.783103 28 C 5.475415 5.062810 6.534026 12.829529 5.626628 29 C 6.165470 5.513494 7.204906 13.912948 6.296396 30 C 5.906851 5.416534 6.681884 13.776342 6.201186 31 C 4.902550 4.865363 5.356507 12.553127 5.429391 32 H 2.098305 2.151006 6.362250 9.626209 1.081065 33 H 3.229542 2.145963 6.159869 12.257983 3.146822 34 H 3.250982 5.040518 1.919402 8.150763 4.394059 35 H 5.092224 6.131471 3.316626 10.936888 6.147816 36 H 6.944534 8.963002 3.345285 7.701481 8.241111 37 H 6.912728 9.107621 4.065508 5.629621 8.111769 38 H 8.083644 10.306720 5.830598 3.487353 9.119219 39 H 6.614366 8.679290 4.894439 3.488307 7.477636 40 H 5.132597 7.229385 2.532393 5.639946 6.226971 41 H 4.190521 4.564304 4.939429 10.715969 4.592719 42 H 7.110788 6.237340 8.277522 14.915191 7.119302 43 H 6.700325 6.081477 7.437697 14.683026 6.966191 44 H 3.266166 3.955062 4.073607 10.944315 4.121105 45 H 2.527586 4.182785 2.756328 9.188856 3.751503 46 H 5.641512 6.970085 3.005510 9.657307 6.672239 47 H 6.642028 7.926302 3.474373 10.554384 7.748527 48 H 6.090406 6.952465 4.187072 11.338857 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976867 2.526380 1.506942 2.481671 17 C 7.239315 4.809221 4.825225 3.916771 4.664985 18 C 6.686718 4.391033 4.274907 3.672835 4.350957 19 C 10.358911 8.947572 8.922163 8.919690 9.277961 20 C 7.392113 5.362223 5.284753 4.937131 5.489376 21 C 8.368800 6.395402 6.521790 6.142929 6.775343 22 C 9.241280 7.469258 7.585896 7.340147 7.892922 23 C 9.242796 7.657938 7.619935 7.538551 7.942940 24 C 8.368324 6.821656 6.596031 6.599899 6.886219 25 C 7.400620 5.630743 5.344966 5.240325 5.575345 26 C 3.313266 2.515617 1.525463 2.537335 2.997962 27 C 3.739377 3.584011 2.536381 3.621035 3.662626 28 C 4.396828 4.719114 3.806072 4.763639 4.651823 29 C 4.696343 5.076619 4.348426 5.118540 5.091745 30 C 4.358712 4.386320 3.844262 4.417079 4.634069 31 C 3.668597 3.103782 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221924 6.638113 7.639218 33 H 1.080374 2.860539 3.598412 4.874905 5.922678 34 H 4.402960 2.664278 1.930553 2.481555 3.076706 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162181 5.770361 5.884762 4.952557 5.661498 37 H 8.609194 6.547626 6.810474 6.305239 7.047582 38 H 10.073033 8.327179 8.544885 8.268949 8.869986 39 H 8.618446 7.278201 6.937989 7.076281 7.229311 40 H 6.860625 5.149802 4.633896 4.619327 4.804905 41 H 4.035633 3.830583 2.733478 3.865119 3.816593 42 H 5.526367 6.123576 5.431235 6.168406 6.054536 43 H 4.998978 5.062659 4.689747 5.088637 5.344818 44 H 2.720011 1.089653 2.184922 2.812921 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183527 46 H 6.080234 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710691 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254437 5.761812 10.288134 6.767202 27 C 4.877259 7.243170 6.561536 10.529914 7.377563 28 C 6.126794 8.530546 7.910203 11.865508 8.754875 29 C 6.576017 8.989350 8.553839 12.909684 9.549053 30 C 5.870178 8.219176 7.962878 12.722579 9.092996 31 C 4.531500 6.861740 6.611894 11.479015 7.764490 32 H 6.786235 7.985488 7.083672 8.881502 7.164881 33 H 5.739793 7.647121 7.230566 11.274428 8.085678 34 H 2.440165 4.189440 3.174840 7.094356 3.780336 35 H 2.120359 4.267169 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644115 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290314 9.774552 6.919995 42 H 7.639167 10.054616 9.629359 13.927624 10.618843 43 H 6.510983 8.775597 8.659551 13.611219 9.864638 44 H 3.387403 5.160521 5.010288 9.858607 6.122776 45 H 2.569723 3.956273 3.547286 8.105670 4.479178 46 H 2.769325 4.791368 4.198134 8.597398 5.102152 47 H 2.685117 4.464725 4.392230 9.448128 5.588227 48 H 3.436938 5.698738 5.407189 10.257766 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031676 9.070640 9.025596 7.925001 6.718400 27 C 8.702105 9.608974 9.365621 8.151575 7.069290 28 C 10.082207 10.990377 10.724506 9.489499 8.430281 29 C 10.838906 11.846030 11.706388 10.526755 9.387005 30 C 10.316528 11.422566 11.444981 10.360290 9.132847 31 C 8.963033 10.091854 10.173764 9.140342 7.882247 32 H 7.933146 8.371720 8.094790 7.336770 6.840985 33 H 9.088261 10.046487 10.107277 9.217212 8.168679 34 H 5.104761 5.995507 5.839043 4.726587 3.538837 35 H 6.797029 8.065430 8.393813 7.543030 6.170840 36 H 2.929250 4.246310 5.260327 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263449 9.056071 8.681109 7.414154 6.432768 42 H 11.915614 12.911995 12.743963 11.543898 10.425606 43 H 11.040877 12.198997 12.304976 11.266954 10.007020 44 H 7.076626 8.228827 8.539786 7.771855 6.543389 45 H 5.409868 6.502996 6.797835 6.086183 4.904922 46 H 6.455268 7.445000 7.325343 6.172332 4.940651 47 H 6.782671 7.941595 8.097408 7.135856 5.821774 48 H 7.837337 8.942429 8.944952 7.838038 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612858 6.429515 7.189276 7.200354 33 H 3.166053 3.689828 4.094488 4.083596 3.606108 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094283 36 H 7.308992 8.318831 9.600984 10.029785 9.215796 37 H 8.331424 9.142339 10.508217 11.151006 10.504468 38 H 10.045922 10.630011 12.013167 12.838790 12.368842 39 H 8.148940 8.191550 9.476925 10.606744 10.581666 40 H 5.904838 6.139080 7.478004 8.484409 8.322690 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319635 3.649045 4.727763 5.433466 5.217271 47 H 4.007837 4.724257 5.633814 5.956964 5.404928 48 H 2.671947 3.194772 3.927327 4.236445 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024659 4.982098 0.000000 35 H 2.827981 7.126647 4.779800 3.483582 0.000000 36 H 7.861025 8.796482 8.574211 5.230104 5.211526 37 H 9.129053 8.394249 9.261540 5.632531 6.806434 38 H 11.022699 9.124424 10.880920 7.017705 8.931500 39 H 9.437539 7.383271 9.494041 5.012698 8.081806 40 H 7.130670 6.480359 7.591267 2.756611 5.632988 41 H 3.363420 5.278904 4.253260 3.182829 4.521331 42 H 3.383811 7.967543 4.847940 6.933365 6.052490 43 H 2.132504 7.986097 4.103009 6.554082 4.562788 44 H 2.800209 5.158835 2.677561 3.644837 2.561067 45 H 4.099032 4.602618 3.783848 2.559403 3.028847 46 H 4.242161 7.415416 6.259522 2.653514 3.060121 47 H 4.428738 8.596354 6.840296 3.881578 2.514094 48 H 3.069373 7.887896 5.750520 3.754533 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814953 10.099471 7.351503 5.456596 42 H 11.091051 12.233259 13.909947 11.582873 9.502749 43 H 9.723365 11.145009 13.113405 11.541154 9.239233 44 H 6.056176 7.087179 9.032631 8.286757 6.107808 45 H 4.864735 5.513117 7.318800 6.656053 4.598817 46 H 5.798912 6.885434 8.468957 6.399611 4.061907 47 H 5.351683 6.963052 8.869693 7.555554 5.164544 48 H 6.691899 8.110854 9.929640 8.105686 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490855 6.387165 6.050620 4.763283 4.411685 47 H 4.893548 6.870054 5.983102 4.908913 4.829181 48 H 3.557999 5.131490 4.544765 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493916590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000010 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2208. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2403 568. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000043 0.000000681 0.000000256 2 9 0.000000356 0.000001151 0.000000691 3 9 -0.000000393 0.000000384 -0.000000080 4 8 -0.000000154 -0.000000018 -0.000000130 5 7 0.000000735 -0.000000201 0.000000408 6 7 0.000000737 -0.000000650 0.000000182 7 7 0.000001061 -0.000000540 0.000000472 8 7 -0.000000159 0.000000200 -0.000000037 9 7 -0.000000473 -0.000002110 -0.000001131 10 6 0.000000970 -0.000000749 0.000000252 11 6 0.000000867 -0.000000077 0.000000505 12 6 0.000000478 0.000000270 0.000000413 13 6 0.000000061 0.000000294 0.000000188 14 6 -0.000000142 0.000000759 0.000000147 15 6 -0.000000632 0.000000827 -0.000000042 16 6 -0.000000166 0.000000401 0.000000074 17 6 -0.000000054 0.000000174 0.000000028 18 6 -0.000000202 -0.000000083 -0.000000079 19 6 -0.000000382 -0.000001810 -0.000000946 20 6 -0.000000231 -0.000000502 -0.000000395 21 6 -0.000000084 -0.000000692 -0.000000313 22 6 -0.000000223 -0.000001105 -0.000000511 23 6 -0.000000349 -0.000001337 -0.000000779 24 6 -0.000000462 -0.000001131 -0.000000804 25 6 -0.000000465 -0.000000750 -0.000000569 26 6 0.000000007 0.000000544 0.000000210 27 6 -0.000000195 0.000000375 0.000000065 28 6 -0.000000195 0.000000595 0.000000063 29 6 -0.000000034 0.000000931 0.000000362 30 6 0.000000134 0.000001159 0.000000568 31 6 0.000000171 0.000000933 0.000000434 32 1 0.000001023 -0.000001175 0.000000173 33 1 0.000000951 0.000000197 0.000000673 34 1 -0.000000178 -0.000000150 -0.000000162 35 1 -0.000000025 0.000000940 0.000000352 36 1 -0.000000054 0.000000238 0.000000059 37 1 0.000000065 -0.000000538 -0.000000156 38 1 -0.000000050 -0.000001260 -0.000000523 39 1 -0.000000630 -0.000001340 -0.000000946 40 1 -0.000000522 -0.000000612 -0.000000573 41 1 -0.000000309 0.000000072 -0.000000156 42 1 -0.000000066 0.000001105 0.000000396 43 1 0.000000279 0.000001446 0.000000747 44 1 0.000000665 0.000000462 0.000000600 45 1 0.000000516 0.000000036 0.000000330 46 1 -0.000000773 0.000000557 -0.000000255 47 1 -0.000000776 0.000001066 -0.000000062 48 1 -0.000000656 0.000001036 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000075 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= -2.23D-11 DEPred=-2.09D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.20604643D-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= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -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 0.000159 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.555357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978141 7.926396 6.673781 2 9 0 -1.988846 10.819412 2.821678 3 9 0 2.368139 9.375472 -0.054398 4 8 0 1.084413 8.418263 4.470430 5 7 0 1.125794 11.197745 5.089108 6 7 0 2.143758 10.918667 5.934764 7 7 0 2.701453 12.623928 4.566413 8 7 0 -0.492435 7.381509 6.490009 9 7 0 3.769475 4.254702 11.989889 10 6 0 3.060381 11.797161 5.582693 11 6 0 1.479463 12.213711 4.284228 12 6 0 -0.101768 10.427960 5.116088 13 6 0 -0.055050 9.191344 4.179924 14 6 0 -1.351275 8.339417 4.374021 15 6 0 -1.369250 7.118149 3.444035 16 6 0 -1.478485 7.879639 5.803460 17 6 0 -2.193914 7.228534 8.034212 18 6 0 -0.874602 7.012619 7.765498 19 6 0 2.985460 4.722445 11.278454 20 6 0 0.120964 6.429659 8.682225 21 6 0 -0.114492 6.371200 10.060153 22 6 0 0.818225 5.809902 10.914099 23 6 0 2.013894 5.301730 10.397134 24 6 0 2.264391 5.361714 9.023639 25 6 0 1.322415 5.922188 8.177890 26 6 0 0.070070 9.649268 2.730205 27 6 0 1.179233 9.294618 1.966531 28 6 0 1.283824 9.733944 0.658676 29 6 0 0.321188 10.524507 0.058040 30 6 0 -0.790606 10.885550 0.808430 31 6 0 -0.892529 10.445727 2.114781 32 1 0 4.019177 11.848589 6.079450 33 1 0 0.823879 12.619184 3.527255 34 1 0 0.912124 7.972863 5.323126 35 1 0 -2.207684 8.975063 4.140860 36 1 0 -2.744188 7.002699 8.934809 37 1 0 -1.027578 6.781938 10.475295 38 1 0 0.628887 5.770698 11.980347 39 1 0 3.191636 4.967507 8.624431 40 1 0 1.511139 5.963307 7.112433 41 1 0 1.954113 8.677035 2.399292 42 1 0 0.441626 10.846937 -0.968924 43 1 0 -1.578957 11.502582 0.394476 44 1 0 -0.929801 11.080976 4.841727 45 1 0 -0.239744 10.104708 6.147105 46 1 0 -0.487271 6.499178 3.616915 47 1 0 -2.260366 6.514508 3.627473 48 1 0 -1.377501 7.428157 2.397802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918022 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647692 4.234244 4.799819 0.000000 5 N 5.482262 3.871093 5.596405 2.847806 0.000000 6 N 5.977766 5.174899 6.188850 3.085208 1.352505 7 N 7.665872 5.319707 5.658220 4.506844 2.188586 8 N 2.551354 5.245482 7.415392 2.764057 4.375483 9 N 9.341984 12.661349 13.162479 9.004835 10.139806 10 C 7.255139 5.837285 6.174186 4.069218 2.084599 11 C 6.630329 4.014012 5.260135 3.820493 1.343540 12 C 4.117978 2.996434 5.825985 2.421319 1.449209 13 C 4.045229 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875231 2.438870 3.849319 15 C 3.697709 3.804021 5.594874 2.960447 5.057135 16 C 1.734535 4.218265 7.165789 2.938628 4.278131 17 C 1.718370 6.333006 9.531383 4.986324 5.953884 18 C 2.540022 6.338341 8.789153 4.083020 5.355365 19 C 8.187359 11.551354 12.266428 7.976355 9.148545 20 C 3.984786 7.620186 9.489794 4.756259 6.054323 21 C 4.699642 8.700305 10.839430 6.072301 7.038831 22 C 6.072252 9.922808 11.637158 6.956672 7.940653 23 C 6.758154 10.190892 11.222985 6.760365 7.982911 24 C 6.291548 9.291976 9.926317 5.609506 7.129951 25 C 4.977346 7.977233 8.988285 4.475745 6.116432 26 C 5.273677 2.369966 3.620786 2.360646 3.012766 27 C 6.427596 3.618425 2.346101 2.654524 3.657217 28 C 7.590327 4.070281 1.346371 4.037356 4.668663 29 C 7.836057 3.613990 2.350091 4.948531 5.139289 30 C 6.924178 2.343784 3.605895 4.797233 4.700453 31 C 5.610819 1.356928 4.059894 3.683476 3.672299 32 H 8.043587 6.911485 6.816621 4.792590 3.126666 33 H 6.810157 3.412981 5.072932 4.313373 2.133313 34 H 4.118323 4.772390 5.745003 0.977321 3.240415 35 H 2.847630 2.278103 6.220825 3.355077 4.117228 36 H 2.453610 7.246255 10.609985 6.049189 6.882194 37 H 4.423346 8.706497 11.363615 6.572403 7.290225 38 H 6.768850 10.780689 12.682842 7.975962 8.785724 39 H 7.115210 9.734173 9.768847 5.796881 7.455339 40 H 4.919326 7.364932 7.983782 3.631678 5.625093 41 H 6.569767 4.507229 2.584536 2.261184 3.778254 42 H 8.867655 4.502956 2.590950 5.991511 6.106628 43 H 7.360468 2.554612 4.506179 5.763676 5.426617 44 H 4.183718 2.295776 6.144688 3.359310 2.073718 45 H 3.538538 3.824738 6.766940 2.721898 2.044207 46 H 4.193544 4.642364 5.468543 2.623274 5.181299 47 H 3.433456 4.388077 6.569957 3.939848 5.961138 48 H 4.592852 3.471890 4.882124 3.367063 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446269 6.433048 0.000000 9 N 9.149640 11.237998 7.628203 0.000000 10 C 1.317537 1.358380 5.739662 9.921878 0.000000 11 C 2.200613 1.319532 5.666043 11.312258 2.087780 12 C 2.439962 3.603119 3.364691 10.017223 3.477301 13 C 3.301192 4.419312 2.967036 9.999648 4.296971 14 C 4.615594 5.900733 2.476409 10.045318 5.734073 15 C 5.743597 6.938585 3.180585 10.374847 6.788862 16 C 4.730072 6.442860 1.300684 8.885559 5.999753 17 C 6.069609 8.068489 2.302822 7.749391 7.381729 18 C 5.264912 7.383028 1.381667 6.857042 6.568149 19 C 8.225366 10.371382 6.488110 1.157412 9.082891 20 C 5.638389 7.871963 2.467405 5.383559 6.859836 21 C 6.542016 8.786770 3.729543 4.825830 7.718065 22 C 7.256052 9.501085 4.874459 3.505118 8.324568 23 C 7.174928 9.385341 5.086531 2.591370 8.152583 24 C 6.358886 8.532153 4.254285 3.505622 7.340892 25 C 5.538142 7.736784 2.876150 4.827002 6.653637 26 C 4.022531 4.375436 4.426655 11.337049 4.657477 27 C 4.394852 4.490084 5.188094 11.514244 4.783103 28 C 5.475414 5.062814 6.534026 12.829533 5.626629 29 C 6.165470 5.513498 7.204905 13.912949 6.296397 30 C 5.906851 5.416537 6.681882 13.776338 6.201187 31 C 4.902549 4.865364 5.356504 12.553120 5.429391 32 H 2.098305 2.151006 6.362233 9.626149 1.081065 33 H 3.229542 2.145963 6.159857 12.257947 3.146822 34 H 3.250967 5.040508 1.919401 8.150761 4.394047 35 H 5.092223 6.131471 3.316624 10.936886 6.147815 36 H 6.944573 8.963041 3.345285 7.701480 8.241151 37 H 6.912765 9.107656 4.065510 5.629621 8.111808 38 H 8.083656 10.306731 5.830599 3.487353 9.119233 39 H 6.614277 8.679203 4.894440 3.488308 7.477538 40 H 5.132514 7.229310 2.532393 5.639946 6.226886 41 H 4.190518 4.564306 4.939428 10.715974 4.592718 42 H 7.110789 6.237345 8.277521 14.915193 7.119304 43 H 6.700326 6.081479 7.437695 14.683020 6.966192 44 H 3.266166 3.955061 4.073596 10.944288 4.121105 45 H 2.527588 4.182786 2.756312 9.188827 3.751505 46 H 5.641509 6.970084 3.005529 9.657342 6.672237 47 H 6.642026 7.926302 3.474389 10.554416 7.748526 48 H 6.090405 6.952465 4.187085 11.338885 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391212 1.551711 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918817 2.562575 1.535153 0.000000 16 C 5.462757 2.976873 2.526382 1.506942 2.481670 17 C 7.239342 4.809245 4.825235 3.916771 4.664974 18 C 6.686720 4.391036 4.274909 3.672837 4.350961 19 C 10.358875 8.947548 8.922156 8.919694 9.277986 20 C 7.392101 5.362215 5.284751 4.937133 5.489389 21 C 8.368807 6.395407 6.521797 6.142931 6.775350 22 C 9.241277 7.469255 7.585899 7.340150 7.892935 23 C 9.242766 7.657918 7.619929 7.538554 7.942962 24 C 8.368273 6.821621 6.596017 6.599902 6.886248 25 C 7.400576 5.630711 5.344952 5.240327 5.575372 26 C 3.313268 2.515617 1.525463 2.537334 2.997959 27 C 3.739381 3.584012 2.536381 3.621033 3.662622 28 C 4.396834 4.719115 3.806072 4.763637 4.651818 29 C 4.696348 5.076620 4.348426 5.118539 5.091740 30 C 4.358715 4.386320 3.844262 4.417078 4.634064 31 C 3.668599 3.103783 2.557277 3.122684 3.614824 32 H 3.131499 4.464129 5.221923 6.638112 7.639216 33 H 1.080373 2.860538 3.598414 4.874906 5.922679 34 H 4.402951 2.664272 1.930552 2.481559 3.076717 35 H 4.909628 2.738039 2.163824 1.091717 2.153292 36 H 8.162217 5.770392 5.884773 4.952556 5.661483 37 H 8.609223 6.547648 6.810488 6.305242 7.047582 38 H 10.073041 8.327184 8.544893 8.268952 8.869995 39 H 8.618374 7.278154 6.937968 7.076285 7.229347 40 H 6.860561 5.149756 4.633872 4.619330 4.804940 41 H 4.035636 3.830583 2.733478 3.865117 3.816590 42 H 5.526372 6.123577 5.431235 6.168404 6.054530 43 H 4.998981 5.062660 4.689748 5.088637 5.344814 44 H 2.720009 1.089653 2.184922 2.812923 4.225004 45 H 3.297556 1.089277 2.176728 2.737805 4.183528 46 H 6.080233 4.222731 2.784160 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171192 1.091842 48 H 5.884078 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402186 3.771720 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452100 2.418957 25 C 4.161078 3.753898 2.487165 3.717338 1.398343 26 C 3.869691 6.254444 5.761815 10.288131 6.767201 27 C 4.877259 7.243174 6.561538 10.529916 7.377565 28 C 6.126794 8.530549 7.910204 11.865511 8.754877 29 C 6.576017 8.989354 8.553841 12.909684 9.549054 30 C 5.870179 8.219182 7.962880 12.722576 9.092996 31 C 4.531502 6.861749 6.611896 11.479009 7.764489 32 H 6.786238 7.985518 7.083674 8.881449 7.164866 33 H 5.739798 7.647146 7.230568 11.274395 8.085668 34 H 2.440169 4.189448 3.174845 7.094354 3.780338 35 H 2.120359 4.267170 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820198 2.742021 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644114 2.672999 3.401445 39 H 6.184531 5.870668 4.631904 2.673275 3.401507 40 H 3.784651 4.022174 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290316 9.774557 6.919998 42 H 7.639167 10.054619 9.629361 13.927626 10.618844 43 H 6.510985 8.775604 8.659553 13.611213 9.864637 44 H 3.387410 5.160548 5.010291 9.858582 6.122768 45 H 2.569729 3.956303 3.547289 8.105642 4.479166 46 H 2.769324 4.791357 4.198141 8.597431 5.102171 47 H 2.685114 4.464705 4.392232 9.448157 5.588241 48 H 3.436938 5.698727 5.407194 10.257791 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031683 9.070645 9.025594 7.924991 6.718390 27 C 8.702115 9.608983 9.365622 8.151569 7.069283 28 C 10.082217 10.990386 10.724509 9.489495 8.430275 29 C 10.838913 11.846036 11.706388 10.526749 9.386999 30 C 10.316533 11.422569 11.444978 10.360282 9.132839 31 C 8.963038 10.091856 10.173760 9.140332 7.882238 32 H 7.933158 8.371718 8.094746 7.336693 6.840921 33 H 9.088267 10.046483 10.107250 9.217168 8.168641 34 H 5.104771 5.995515 5.839042 4.726576 3.538825 35 H 6.797027 8.065428 8.393811 7.543028 6.170838 36 H 2.929247 4.246308 5.260326 5.271298 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263461 9.056082 8.681114 7.414149 6.432761 42 H 11.915621 12.912002 12.743964 11.543893 10.425600 43 H 11.040881 12.198998 12.304971 11.266945 10.007012 44 H 7.076630 8.228823 8.539765 7.771822 6.543360 45 H 5.409872 6.502991 6.797811 6.086143 4.904886 46 H 6.455281 7.445020 7.325373 6.172369 4.940686 47 H 6.782675 7.941606 8.097434 7.135893 5.821808 48 H 7.837345 8.942443 8.944975 7.838067 6.554914 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612857 6.429515 7.189277 7.200355 33 H 3.166057 3.689834 4.094497 4.083604 3.606114 34 H 3.200411 3.617335 4.999666 5.880580 5.636091 35 H 2.762728 4.037453 4.989201 5.046324 4.094284 36 H 7.309001 8.318835 9.600987 10.029790 9.215804 37 H 8.331437 9.142354 10.508231 11.151018 10.504479 38 H 10.045931 10.630024 12.013180 12.838800 12.368848 39 H 8.148924 8.191538 9.476915 10.606732 10.581652 40 H 5.904821 6.139063 7.477990 8.484396 8.322677 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708027 6.129241 5.423524 46 H 3.319631 3.649038 4.727754 5.433458 5.217265 47 H 4.007835 4.724254 5.633809 5.956959 5.404924 48 H 2.671944 3.194770 3.927322 4.236438 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434559 5.024645 4.982092 0.000000 35 H 2.827982 7.126646 4.779801 3.483584 0.000000 36 H 7.861035 8.796524 8.574243 5.230113 5.211526 37 H 9.129063 8.394292 9.261566 5.632547 6.806432 38 H 11.022704 9.124441 10.880926 7.017717 8.931498 39 H 9.437523 7.383159 9.493978 5.012679 8.081805 40 H 7.130654 6.480266 7.591213 2.756583 5.632988 41 H 3.363420 5.278902 4.253265 3.182830 4.521331 42 H 3.383811 7.967544 4.847948 6.933366 6.052491 43 H 2.132504 7.986098 4.103014 6.554082 4.562789 44 H 2.800208 5.158835 2.677557 3.644833 2.561068 45 H 4.099032 4.602620 3.783847 2.559396 3.028845 46 H 4.242156 7.415413 6.259522 2.653527 3.060121 47 H 4.428736 8.596352 6.840298 3.881588 2.514095 48 H 3.069369 7.887895 5.750521 3.754545 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814970 10.099487 7.351491 5.456577 42 H 11.091055 12.233272 13.909957 11.582863 9.502738 43 H 9.723374 11.145018 13.113409 11.541140 9.239221 44 H 6.056209 7.087199 9.032634 8.286712 6.107768 45 H 4.864771 5.513140 7.318804 6.656001 4.598766 46 H 5.798897 6.885439 8.468973 6.399656 4.061951 47 H 5.351657 6.963042 8.869698 7.555602 5.164592 48 H 6.691884 8.110854 9.929650 8.105722 5.719945 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490848 6.387157 6.050614 4.763284 4.411686 47 H 4.893545 6.870048 5.983099 4.908915 4.829181 48 H 3.557998 5.131483 4.544759 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298965 0.0724520 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493190320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000017 -0.000014 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000022 0.000000782 0.000000270 2 9 0.000000413 0.000001086 0.000000649 3 9 -0.000000330 0.000000390 -0.000000113 4 8 -0.000000119 -0.000000092 -0.000000036 5 7 0.000000732 0.000000005 0.000000212 6 7 0.000000764 -0.000000517 0.000000333 7 7 0.000001022 -0.000000427 0.000000382 8 7 -0.000000200 -0.000000046 -0.000000074 9 7 -0.000000472 -0.000002121 -0.000001162 10 6 0.000000916 -0.000000986 0.000000315 11 6 0.000000966 -0.000000148 0.000000608 12 6 0.000000401 -0.000000067 0.000000374 13 6 0.000000089 0.000000535 0.000000111 14 6 -0.000000225 0.000000552 0.000000233 15 6 -0.000000553 0.000000899 -0.000000045 16 6 -0.000000230 0.000000502 0.000000066 17 6 -0.000000121 0.000000314 0.000000015 18 6 -0.000000129 -0.000000069 -0.000000186 19 6 -0.000000440 -0.000001780 -0.000000966 20 6 -0.000000219 -0.000000504 -0.000000296 21 6 -0.000000093 -0.000000677 -0.000000374 22 6 -0.000000019 -0.000001152 -0.000000553 23 6 -0.000000437 -0.000001308 -0.000000755 24 6 -0.000000508 -0.000001191 -0.000000732 25 6 -0.000000384 -0.000000794 -0.000000568 26 6 -0.000000082 0.000000562 0.000000268 27 6 -0.000000119 0.000000378 -0.000000032 28 6 -0.000000245 0.000000565 0.000000232 29 6 -0.000000060 0.000000989 0.000000308 30 6 0.000000186 0.000001130 0.000000509 31 6 0.000000121 0.000000952 0.000000603 32 1 0.000001018 -0.000001115 0.000000157 33 1 0.000000939 0.000000194 0.000000672 34 1 -0.000000179 -0.000000143 -0.000000199 35 1 -0.000000047 0.000000963 0.000000343 36 1 -0.000000017 0.000000276 0.000000093 37 1 0.000000069 -0.000000482 -0.000000153 38 1 -0.000000036 -0.000001221 -0.000000524 39 1 -0.000000665 -0.000001382 -0.000000946 40 1 -0.000000560 -0.000000623 -0.000000585 41 1 -0.000000299 0.000000087 -0.000000178 42 1 -0.000000080 0.000001106 0.000000407 43 1 0.000000268 0.000001429 0.000000739 44 1 0.000000649 0.000000485 0.000000566 45 1 0.000000546 0.000000060 0.000000361 46 1 -0.000000804 0.000000545 -0.000000276 47 1 -0.000000795 0.000001040 -0.000000069 48 1 -0.000000657 0.000001018 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 RMS 0.000000625 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 0.000000046 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= 1.41D-11 DEPred=-2.56D-11 R=-5.52D-01 Trust test=-5.52D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.85185203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 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0.01304 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.92747 0.00000 0.00000 0.00000 0.00000 0.92748 D31 3.04252 0.00000 0.00000 0.00000 0.00000 3.04252 D32 -1.12207 0.00000 0.00000 0.00000 0.00000 -1.12207 D33 3.05316 0.00000 0.00000 0.00000 0.00000 3.05316 D34 -1.11498 -0.00000 0.00000 0.00000 0.00000 -1.11498 D35 1.00361 -0.00000 0.00000 0.00000 0.00000 1.00361 D36 -1.13975 0.00000 0.00000 0.00000 0.00000 -1.13975 D37 0.97529 -0.00000 0.00000 0.00000 0.00000 0.97529 D38 3.09389 -0.00000 0.00000 0.00000 0.00000 3.09389 D39 -1.05532 -0.00000 0.00000 0.00000 0.00000 -1.05532 D40 1.07456 0.00000 0.00000 0.00000 0.00000 1.07456 D41 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D42 3.11846 -0.00000 0.00000 0.00000 0.00000 3.11847 D43 -1.03484 0.00000 0.00000 0.00000 0.00000 -1.03484 D44 1.03060 -0.00000 0.00000 0.00000 0.00000 1.03061 D45 1.00824 0.00000 0.00000 0.00000 0.00000 1.00825 D46 3.13812 0.00000 0.00000 0.00000 0.00000 3.13813 D47 -1.07962 0.00000 0.00000 0.00000 0.00000 -1.07961 D48 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D49 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13613 D50 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 D51 -1.05847 0.00000 0.00000 0.00000 0.00000 -1.05846 D52 -2.10662 -0.00000 0.00000 0.00000 0.00000 -2.10662 D53 1.05039 -0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00372 -0.00000 0.00000 0.00000 0.00000 1.00373 D55 3.09775 -0.00000 0.00000 0.00000 0.00000 3.09775 D56 -1.09494 -0.00000 0.00000 0.00000 0.00000 -1.09494 D57 -1.14028 0.00000 0.00000 0.00000 0.00000 -1.14028 D58 0.95375 0.00000 0.00000 0.00000 0.00000 0.95375 D59 3.04424 0.00000 0.00000 0.00000 0.00000 3.04425 D60 3.08035 -0.00000 0.00000 0.00000 0.00000 3.08035 D61 -1.10881 -0.00000 0.00000 0.00000 0.00000 -1.10880 D62 0.98169 -0.00000 0.00000 0.00000 0.00000 0.98169 D63 2.38685 -0.00000 0.00000 -0.00002 -0.00002 2.38683 D64 -0.78612 -0.00000 0.00000 -0.00002 -0.00002 -0.78614 D65 -1.74342 -0.00000 0.00000 -0.00002 -0.00002 -1.74344 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0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.097368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926426 6.673791 2 9 0 -1.988848 10.819403 2.821673 3 9 0 2.368148 9.375477 -0.054392 4 8 0 1.084417 8.418270 4.470435 5 7 0 1.125783 11.197755 5.089106 6 7 0 2.143746 10.918685 5.934767 7 7 0 2.701436 12.623943 4.566410 8 7 0 -0.492435 7.381502 6.490008 9 7 0 3.769468 4.254671 11.989878 10 6 0 3.060366 11.797182 5.582693 11 6 0 1.479449 12.213720 4.284224 12 6 0 -0.101775 10.427962 5.116087 13 6 0 -0.055049 9.191345 4.179925 14 6 0 -1.351270 8.339413 4.374021 15 6 0 -1.369236 7.118141 3.444039 16 6 0 -1.478482 7.879642 5.803462 17 6 0 -2.193906 7.228561 8.034221 18 6 0 -0.874599 7.012626 7.765502 19 6 0 2.985454 4.722420 11.278446 20 6 0 0.120965 6.429658 8.682225 21 6 0 -0.114482 6.371212 10.060155 22 6 0 0.818232 5.809907 10.914099 23 6 0 2.013891 5.301713 10.397129 24 6 0 2.264379 5.361684 9.023632 25 6 0 1.322405 5.922166 8.177885 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179238 9.294620 1.966534 28 6 0 1.283831 9.733945 0.658679 29 6 0 0.321193 10.524504 0.058039 30 6 0 -0.790604 10.885543 0.808427 31 6 0 -0.892529 10.445722 2.114778 32 1 0 4.019161 11.848616 6.079452 33 1 0 0.823865 12.619186 3.527248 34 1 0 0.912125 7.972864 5.323128 35 1 0 -2.207682 8.975054 4.140854 36 1 0 -2.744177 7.002740 8.934824 37 1 0 -1.027559 6.781967 10.475301 38 1 0 0.628902 5.770713 11.980349 39 1 0 3.191615 4.967460 8.624420 40 1 0 1.511121 5.963275 7.112426 41 1 0 1.954120 8.677041 2.399297 42 1 0 0.441631 10.846933 -0.968925 43 1 0 -1.578957 11.502571 0.394470 44 1 0 -0.929812 11.080974 4.841723 45 1 0 -0.239750 10.104712 6.147104 46 1 0 -0.487256 6.499174 3.616927 47 1 0 -2.260350 6.514497 3.627476 48 1 0 -1.377483 7.428145 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647687 4.234243 4.799820 0.000000 5 N 5.482238 3.871090 5.596405 2.847807 0.000000 6 N 5.977743 5.174896 6.188851 3.085211 1.352506 7 N 7.665848 5.319704 5.658217 4.506845 2.188586 8 N 2.551354 5.245484 7.415392 2.764059 4.375493 9 N 9.341984 12.661355 13.162477 9.004836 10.139829 10 C 7.255116 5.837281 6.174184 4.069219 2.084599 11 C 6.630305 4.014008 5.260133 3.820493 1.343540 12 C 4.117955 2.996433 5.825985 2.421318 1.449209 13 C 4.045220 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875231 2.438870 3.849319 15 C 3.697724 3.804024 5.594876 2.960446 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278128 17 C 1.718370 6.332998 9.531383 4.986319 5.953867 18 C 2.540022 6.338340 8.789153 4.083019 5.355364 19 C 8.187359 11.551359 12.266427 7.976356 9.148566 20 C 3.984786 7.620187 9.489793 4.756259 6.054330 21 C 4.699643 8.700304 10.839425 6.072296 7.038828 22 C 6.072252 9.922808 11.637153 6.956667 7.940657 23 C 6.758154 10.190896 11.222983 6.760366 7.982929 24 C 6.291548 9.291983 9.926320 5.609513 7.129981 25 C 4.977346 7.977239 8.988289 4.475753 6.116458 26 C 5.273671 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654524 3.657217 28 C 7.590324 4.070281 1.346371 4.037357 4.668662 29 C 7.836053 3.613990 2.350091 4.948532 5.139286 30 C 6.924171 2.343784 3.605895 4.797233 4.700450 31 C 5.610810 1.356928 4.059894 3.683476 3.672297 32 H 8.043564 6.911482 6.816620 4.792592 3.126666 33 H 6.810133 3.412977 5.072929 4.313373 2.133313 34 H 4.118318 4.772390 5.745002 0.977321 3.240423 35 H 2.847628 2.278103 6.220824 3.355078 4.117228 36 H 2.453610 7.246244 10.609984 6.049184 6.882172 37 H 4.423347 8.706492 11.363607 6.572393 7.290210 38 H 6.768851 10.780688 12.682835 7.975955 8.785722 39 H 7.115209 9.734183 9.768854 5.796893 7.455379 40 H 4.919325 7.364940 7.983790 3.631693 5.625131 41 H 6.569766 4.507229 2.584536 2.261185 3.778255 42 H 8.867651 4.502956 2.590950 5.991511 6.106626 43 H 7.360460 2.554612 4.506179 5.763676 5.426614 44 H 4.183689 2.295775 6.144689 3.359310 2.073718 45 H 3.538512 3.824738 6.766939 2.721897 2.044207 46 H 4.193558 4.642369 5.468550 2.623273 5.181300 47 H 3.433480 4.388080 6.569959 3.939847 5.961138 48 H 4.592866 3.471896 4.882123 3.367060 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433058 0.000000 9 N 9.149668 11.238029 7.628202 0.000000 10 C 1.317537 1.358380 5.739673 9.921911 0.000000 11 C 2.200613 1.319532 5.666051 11.312283 2.087780 12 C 2.439962 3.603120 3.364698 10.017238 3.477301 13 C 3.301193 4.419311 2.967039 9.999652 4.296971 14 C 4.615595 5.900732 2.476407 10.045316 5.734073 15 C 5.743597 6.938584 3.180576 10.374830 6.788862 16 C 4.730071 6.442858 1.300684 8.885558 5.999751 17 C 6.069592 8.068472 2.302822 7.749391 7.381711 18 C 5.264912 7.383028 1.381667 6.857042 6.568149 19 C 8.225392 10.371411 6.488109 1.157412 9.082922 20 C 5.638399 7.871972 2.467404 5.383559 6.859847 21 C 6.542013 8.786767 3.729542 4.825831 7.718062 22 C 7.256057 9.501090 4.874458 3.505118 8.324573 23 C 7.174951 9.385364 5.086530 2.591370 8.152609 24 C 6.358924 8.532190 4.254285 3.505622 7.340933 25 C 5.538176 7.736815 2.876149 4.827002 6.653672 26 C 4.022532 4.375434 4.426657 11.337052 4.657476 27 C 4.394853 4.490082 5.188095 11.514244 4.783102 28 C 5.475414 5.062810 6.534026 12.829532 5.626627 29 C 6.165469 5.513493 7.204906 13.912950 6.296394 30 C 5.906849 5.416532 6.681884 13.776341 6.201183 31 C 4.902548 4.865360 5.356506 12.553124 5.429388 32 H 2.098305 2.151006 6.362245 9.626187 1.081065 33 H 3.229542 2.145963 6.159864 12.257969 3.146822 34 H 3.250978 5.040515 1.919402 8.150762 4.394056 35 H 5.092225 6.131471 3.316625 10.936888 6.147816 36 H 6.944550 8.963017 3.345285 7.701481 8.241127 37 H 6.912747 9.107639 4.065509 5.629621 8.111790 38 H 8.083653 10.306729 5.830599 3.487353 9.119230 39 H 6.614329 8.679255 4.894439 3.488307 7.477595 40 H 5.132562 7.229354 2.532392 5.639946 6.226935 41 H 4.190521 4.564306 4.939429 10.715973 4.592719 42 H 7.110787 6.237340 8.277522 14.915193 7.119300 43 H 6.700323 6.081474 7.437696 14.683024 6.966188 44 H 3.266166 3.955062 4.073602 10.944302 4.121105 45 H 2.527587 4.182786 2.756321 9.188842 3.751504 46 H 5.641510 6.970084 3.005516 9.657319 6.672237 47 H 6.642027 7.926301 3.474379 10.554397 7.748526 48 H 6.090404 6.952463 4.187076 11.338866 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976868 2.526381 1.506942 2.481671 17 C 7.239325 4.809229 4.825229 3.916771 4.664980 18 C 6.686719 4.391034 4.274908 3.672836 4.350958 19 C 10.358898 8.947562 8.922160 8.919692 9.277970 20 C 7.392109 5.362219 5.284752 4.937132 5.489381 21 C 8.368805 6.395404 6.521794 6.142930 6.775345 22 C 9.241281 7.469257 7.585898 7.340148 7.892926 23 C 9.242785 7.657929 7.619933 7.538552 7.942948 24 C 8.368304 6.821640 6.596025 6.599900 6.886229 25 C 7.400602 5.630728 5.344960 5.240325 5.575355 26 C 3.313266 2.515617 1.525463 2.537334 2.997961 27 C 3.739379 3.584012 2.536381 3.621034 3.662623 28 C 4.396831 4.719115 3.806072 4.763637 4.651820 29 C 4.696344 5.076619 4.348426 5.118540 5.091744 30 C 4.358711 4.386319 3.844262 4.417079 4.634068 31 C 3.668595 3.103782 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221923 6.638112 7.639216 33 H 1.080373 2.860539 3.598413 4.874905 5.922678 34 H 4.402958 2.664276 1.930553 2.481556 3.076708 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162194 5.770372 5.884766 4.952556 5.661492 37 H 8.609209 6.547636 6.810481 6.305240 7.047581 38 H 10.073039 8.327182 8.544889 8.268950 8.869989 39 H 8.618416 7.278180 6.937980 7.076282 7.229325 40 H 6.860598 5.149781 4.633885 4.619327 4.804918 41 H 4.035636 3.830584 2.733478 3.865117 3.816589 42 H 5.526368 6.123577 5.431235 6.168405 6.054534 43 H 4.998976 5.062659 4.689747 5.088638 5.344819 44 H 2.720010 1.089653 2.184922 2.812921 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183528 46 H 6.080234 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254439 5.761813 10.288133 6.767202 27 C 4.877259 7.243171 6.561537 10.529916 7.377565 28 C 6.126794 8.530547 7.910204 11.865511 8.754877 29 C 6.576017 8.989351 8.553840 12.909685 9.549054 30 C 5.870178 8.219178 7.962878 12.722578 9.092996 31 C 4.531500 6.861743 6.611894 11.479013 7.764490 32 H 6.786237 7.985501 7.083675 8.881484 7.164878 33 H 5.739794 7.647129 7.230567 11.274416 8.085674 34 H 2.440166 4.189444 3.174843 7.094356 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742022 2.723897 4.581599 2.158321 38 H 6.858760 5.066111 4.644114 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673274 3.401507 40 H 3.784650 4.022174 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774556 6.919998 42 H 7.639167 10.054616 9.629360 13.927626 10.618844 43 H 6.510983 8.775598 8.659552 13.611217 9.864637 44 H 3.387404 5.160529 5.010287 9.858595 6.122771 45 H 2.569725 3.956284 3.547287 8.105657 4.479172 46 H 2.769324 4.791362 4.198135 8.597409 5.102158 47 H 2.685116 4.464718 4.392231 9.448140 5.588233 48 H 3.436938 5.698734 5.407191 10.257774 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070642 9.025596 7.924997 6.718396 27 C 8.702111 9.608979 9.365623 8.151574 7.069288 28 C 10.082212 10.990382 10.724508 9.489499 8.430279 29 C 10.838910 11.846033 11.706389 10.526753 9.387004 30 C 10.316531 11.422568 11.444980 10.360287 9.132844 31 C 8.963035 10.091855 10.173762 9.140338 7.882243 32 H 7.933156 8.371724 8.094775 7.336740 6.840960 33 H 9.088265 10.046487 10.107267 9.217194 8.168663 34 H 5.104766 5.995512 5.839043 4.726583 3.538832 35 H 6.797029 8.065430 8.393812 7.543029 6.170839 36 H 2.929248 4.246309 5.260327 5.271298 4.275241 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263456 9.056078 8.681113 7.414153 6.432766 42 H 11.915617 12.911999 12.743965 11.543897 10.425604 43 H 11.040879 12.198997 12.304974 11.266950 10.007016 44 H 7.076627 8.228824 8.539776 7.771840 6.543375 45 H 5.409869 6.502993 6.797824 6.086164 4.904905 46 H 6.455271 7.445006 7.325353 6.172345 4.940663 47 H 6.782672 7.941599 8.097418 7.135871 5.821788 48 H 7.837339 8.942434 8.944960 7.838048 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612856 6.429514 7.189274 7.200351 33 H 3.166054 3.689832 4.094493 4.083599 3.606108 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037451 4.989200 5.046323 4.094282 36 H 7.308995 8.318832 9.600985 10.029787 9.215798 37 H 8.331430 9.142347 10.508224 11.151012 10.504473 38 H 10.045926 10.630018 12.013174 12.838796 12.368845 39 H 8.148934 8.191546 9.476922 10.606740 10.581660 40 H 5.904831 6.139073 7.477999 8.484404 8.322685 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988216 4.920626 4.975772 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649044 4.727761 5.433465 5.217272 47 H 4.007836 4.724254 5.633810 5.956962 5.404927 48 H 2.671945 3.194769 3.927323 4.236442 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434558 5.024655 4.982097 0.000000 35 H 2.827981 7.126647 4.779800 3.483583 0.000000 36 H 7.861028 8.796500 8.574221 5.230108 5.211526 37 H 9.129057 8.394272 9.261552 5.632540 6.806434 38 H 11.022701 9.124437 10.880925 7.017712 8.931500 39 H 9.437533 7.383225 9.494015 5.012690 8.081805 40 H 7.130663 6.480320 7.591244 2.756598 5.632988 41 H 3.363420 5.278904 4.253265 3.182830 4.521330 42 H 3.383811 7.967541 4.847943 6.933366 6.052489 43 H 2.132504 7.986094 4.103008 6.554082 4.562788 44 H 2.800208 5.158835 2.677559 3.644835 2.561068 45 H 4.099031 4.602619 3.783847 2.559400 3.028848 46 H 4.242162 7.415414 6.259523 2.653517 3.060121 47 H 4.428738 8.596352 6.840296 3.881580 2.514094 48 H 3.069374 7.887893 5.750520 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708585 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744385 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814962 10.099480 7.351499 5.456589 42 H 11.091052 12.233265 13.909952 11.582870 9.502745 43 H 9.723367 11.145013 13.113406 11.541149 9.239228 44 H 6.056186 7.087187 9.032632 8.286736 6.107789 45 H 4.864748 5.513128 7.318801 6.656029 4.598793 46 H 5.798905 6.885434 8.468961 6.399627 4.061923 47 H 5.351674 6.963047 8.869694 7.555574 5.164564 48 H 6.691893 8.110853 9.929642 8.105699 5.719924 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514111 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490852 6.387165 6.050622 4.763283 4.411685 47 H 4.893545 6.870051 5.983102 4.908914 4.829181 48 H 3.557994 5.131487 4.544766 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494326056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000014 0.000008 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000102 0.000000675 0.000000266 2 9 0.000000342 0.000001129 0.000000679 3 9 -0.000000421 0.000000401 -0.000000054 4 8 -0.000000129 -0.000000025 -0.000000108 5 7 0.000000749 -0.000000223 0.000000543 6 7 0.000000613 -0.000000612 -0.000000002 7 7 0.000001146 -0.000000502 0.000000541 8 7 -0.000000210 0.000000131 -0.000000052 9 7 -0.000000414 -0.000002155 -0.000001079 10 6 0.000000982 -0.000000719 0.000000280 11 6 0.000000846 -0.000000238 0.000000516 12 6 0.000000615 0.000000368 0.000000426 13 6 0.000000038 0.000000263 0.000000190 14 6 -0.000000179 0.000000720 0.000000103 15 6 -0.000000647 0.000000830 -0.000000037 16 6 -0.000000080 0.000000388 0.000000141 17 6 -0.000000096 0.000000221 0.000000090 18 6 -0.000000138 -0.000000032 -0.000000265 19 6 -0.000000593 -0.000001670 -0.000001139 20 6 -0.000000247 -0.000000511 -0.000000331 21 6 -0.000000121 -0.000000700 -0.000000292 22 6 -0.000000132 -0.000001126 -0.000000546 23 6 -0.000000225 -0.000001414 -0.000000717 24 6 -0.000000479 -0.000001165 -0.000000688 25 6 -0.000000404 -0.000000746 -0.000000589 26 6 0.000000007 0.000000563 0.000000216 27 6 -0.000000168 0.000000362 0.000000047 28 6 -0.000000147 0.000000577 0.000000029 29 6 -0.000000068 0.000000949 0.000000383 30 6 0.000000148 0.000001144 0.000000568 31 6 0.000000144 0.000000960 0.000000400 32 1 0.000001024 -0.000001163 0.000000172 33 1 0.000000915 0.000000234 0.000000630 34 1 -0.000000173 -0.000000140 -0.000000148 35 1 -0.000000025 0.000000956 0.000000363 36 1 -0.000000050 0.000000240 0.000000073 37 1 0.000000067 -0.000000533 -0.000000162 38 1 -0.000000067 -0.000001256 -0.000000518 39 1 -0.000000651 -0.000001329 -0.000000955 40 1 -0.000000532 -0.000000606 -0.000000580 41 1 -0.000000304 0.000000073 -0.000000147 42 1 -0.000000062 0.000001104 0.000000397 43 1 0.000000285 0.000001441 0.000000752 44 1 0.000000640 0.000000458 0.000000599 45 1 0.000000506 0.000000022 0.000000331 46 1 -0.000000771 0.000000555 -0.000000263 47 1 -0.000000772 0.000001067 -0.000000058 48 1 -0.000000657 0.000001037 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002155 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000062 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= 5.46D-12 DEPred=-9.10D-12 R=-6.00D-01 Trust test=-6.00D-01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.98159132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415800D-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 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27169 0.00000 0.00000 -0.00001 -0.00001 1.27168 D6 -0.83568 -0.00000 0.00000 -0.00001 -0.00001 -0.83569 D7 -2.93454 0.00000 0.00000 -0.00001 -0.00001 -2.93455 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 0.00000 0.00000 0.00000 0.00000 0.03449 D14 -1.55881 0.00000 0.00000 0.00000 0.00000 -1.55881 D15 2.58204 0.00000 0.00000 0.00000 0.00000 2.58204 D16 0.54245 0.00000 0.00000 0.00000 0.00000 0.54245 D17 1.55322 0.00000 0.00000 0.00000 0.00000 1.55323 D18 -0.58912 0.00000 0.00000 0.00000 0.00000 -0.58911 D19 -2.62870 -0.00000 0.00000 0.00000 0.00000 -2.62870 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D25 3.13336 0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01304 0.00000 0.00000 0.00000 0.00000 0.01304 D29 -3.14055 0.00000 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0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.791747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978144 7.926391 6.673780 2 9 0 -1.988845 10.819415 2.821680 3 9 0 2.368135 9.375468 -0.054400 4 8 0 1.084412 8.418261 4.470428 5 7 0 1.125798 11.197742 5.089108 6 7 0 2.143762 10.918661 5.934763 7 7 0 2.701460 12.623921 4.566413 8 7 0 -0.492436 7.381510 6.490010 9 7 0 3.769478 4.254712 11.989891 10 6 0 3.060387 11.797153 5.582691 11 6 0 1.479469 12.213708 4.284228 12 6 0 -0.101766 10.427959 5.116089 13 6 0 -0.055051 9.191343 4.179924 14 6 0 -1.351276 8.339419 4.374022 15 6 0 -1.369255 7.118152 3.444034 16 6 0 -1.478487 7.879639 5.803460 17 6 0 -2.193916 7.228529 8.034210 18 6 0 -0.874603 7.012618 7.765498 19 6 0 2.985462 4.722453 11.278455 20 6 0 0.120963 6.429659 8.682225 21 6 0 -0.114498 6.371189 10.060151 22 6 0 0.818219 5.809894 10.914098 23 6 0 2.013895 5.301735 10.397135 24 6 0 2.264398 5.361731 9.023642 25 6 0 1.322421 5.922202 8.177892 26 6 0 0.070070 9.649268 2.730205 27 6 0 1.179230 9.294616 1.966530 28 6 0 1.283822 9.733942 0.658675 29 6 0 0.321187 10.524507 0.058040 30 6 0 -0.790606 10.885552 0.808431 31 6 0 -0.892529 10.445729 2.114782 32 1 0 4.019184 11.848578 6.079448 33 1 0 0.823885 12.619182 3.527256 34 1 0 0.912123 7.972862 5.323126 35 1 0 -2.207685 8.975066 4.140862 36 1 0 -2.744190 7.002691 8.934807 37 1 0 -1.027590 6.781916 10.475293 38 1 0 0.628876 5.770680 11.980345 39 1 0 3.191648 4.967535 8.624436 40 1 0 1.511149 5.963330 7.112436 41 1 0 1.954110 8.677031 2.399290 42 1 0 0.441624 10.846937 -0.968924 43 1 0 -1.578956 11.502585 0.394477 44 1 0 -0.929798 11.080978 4.841728 45 1 0 -0.239742 10.104708 6.147105 46 1 0 -0.487277 6.499179 3.616913 47 1 0 -2.260371 6.514512 3.627474 48 1 0 -1.377507 7.428161 2.397802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918025 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647693 4.234244 4.799819 0.000000 5 N 5.482268 3.871093 5.596406 2.847805 0.000000 6 N 5.977771 5.174899 6.188850 3.085207 1.352505 7 N 7.665878 5.319708 5.658221 4.506844 2.188586 8 N 2.551354 5.245481 7.415392 2.764057 4.375481 9 N 9.341984 12.661347 13.162479 9.004834 10.139799 10 C 7.255145 5.837285 6.174185 4.069216 2.084599 11 C 6.630335 4.014013 5.260136 3.820492 1.343540 12 C 4.117984 2.996434 5.825985 2.421319 1.449209 13 C 4.045231 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994435 5.875231 2.438870 3.849319 15 C 3.697706 3.804020 5.594873 2.960448 5.057135 16 C 1.734535 4.218266 7.165789 2.938628 4.278131 17 C 1.718370 6.333008 9.531383 4.986325 5.953888 18 C 2.540022 6.338342 8.789153 4.083020 5.355365 19 C 8.187359 11.551352 12.266428 7.976354 9.148538 20 C 3.984786 7.620186 9.489793 4.756259 6.054321 21 C 4.699642 8.700308 10.839433 6.072305 7.038837 22 C 6.072251 9.922810 11.637161 6.956674 7.940657 23 C 6.758155 10.190891 11.222984 6.760365 7.982905 24 C 6.291549 9.291972 9.926313 5.609501 7.129937 25 C 4.977347 7.977229 8.988281 4.475739 6.116418 26 C 5.273679 2.369966 3.620786 2.360646 3.012766 27 C 6.427596 3.618425 2.346101 2.654524 3.657217 28 C 7.590327 4.070281 1.346371 4.037356 4.668663 29 C 7.836058 3.613990 2.350091 4.948531 5.139289 30 C 6.924180 2.343784 3.605895 4.797233 4.700453 31 C 5.610821 1.356928 4.059894 3.683476 3.672299 32 H 8.043592 6.911486 6.816621 4.792589 3.126666 33 H 6.810163 3.412982 5.072933 4.313373 2.133313 34 H 4.118324 4.772390 5.745003 0.977321 3.240413 35 H 2.847630 2.278103 6.220826 3.355077 4.117228 36 H 2.453609 7.246257 10.609985 6.049190 6.882199 37 H 4.423346 8.706503 11.363621 6.572410 7.290239 38 H 6.768850 10.780693 12.682847 7.975967 8.785732 39 H 7.115211 9.734166 9.768840 5.796873 7.455318 40 H 4.919327 7.364924 7.983774 3.631666 5.625071 41 H 6.569768 4.507229 2.584536 2.261183 3.778254 42 H 8.867656 4.502956 2.590950 5.991511 6.106628 43 H 7.360470 2.554612 4.506179 5.763676 5.426618 44 H 4.183724 2.295776 6.144688 3.359310 2.073718 45 H 3.538544 3.824738 6.766940 2.721899 2.044207 46 H 4.193541 4.642364 5.468542 2.623274 5.181299 47 H 3.433450 4.388077 6.569957 3.939848 5.961138 48 H 4.592849 3.471889 4.882123 3.367064 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446265 6.433045 0.000000 9 N 9.149631 11.237987 7.628202 0.000000 10 C 1.317537 1.358380 5.739659 9.921867 0.000000 11 C 2.200613 1.319532 5.666040 11.312250 2.087780 12 C 2.439962 3.603119 3.364689 10.017219 3.477301 13 C 3.301191 4.419312 2.967035 9.999646 4.296970 14 C 4.615593 5.900733 2.476409 10.045318 5.734072 15 C 5.743596 6.938585 3.180588 10.374851 6.788862 16 C 4.730072 6.442861 1.300684 8.885558 5.999753 17 C 6.069613 8.068493 2.302822 7.749391 7.381733 18 C 5.264912 7.383028 1.381667 6.857042 6.568149 19 C 8.225357 10.371373 6.488110 1.157412 9.082881 20 C 5.638386 7.871960 2.467405 5.383559 6.859833 21 C 6.542023 8.786777 3.729544 4.825830 7.718072 22 C 7.256056 9.501089 4.874460 3.505117 8.324572 23 C 7.174921 9.385334 5.086531 2.591370 8.152575 24 C 6.358868 8.532135 4.254285 3.505622 7.340872 25 C 5.538125 7.736768 2.876149 4.827002 6.653619 26 C 4.022531 4.375436 4.426655 11.337047 4.657477 27 C 4.394851 4.490084 5.188093 11.514242 4.783102 28 C 5.475414 5.062814 6.534025 12.829532 5.626629 29 C 6.165470 5.513499 7.204904 13.912948 6.296397 30 C 5.906851 5.416538 6.681882 13.776337 6.201187 31 C 4.902549 4.865365 5.356504 12.553119 5.429391 32 H 2.098305 2.151006 6.362230 9.626136 1.081065 33 H 3.229541 2.145963 6.159855 12.257939 3.146822 34 H 3.250965 5.040506 1.919401 8.150759 4.394044 35 H 5.092223 6.131471 3.316624 10.936886 6.147815 36 H 6.944578 8.963046 3.345285 7.701480 8.241157 37 H 6.912781 9.107672 4.065511 5.629620 8.111825 38 H 8.083666 10.306741 5.830600 3.487353 9.119244 39 H 6.614250 8.679176 4.894439 3.488308 7.477508 40 H 5.132487 7.229285 2.532391 5.639946 6.226857 41 H 4.190518 4.564306 4.939428 10.715973 4.592717 42 H 7.110789 6.237346 8.277520 14.915191 7.119304 43 H 6.700326 6.081480 7.437694 14.683018 6.966192 44 H 3.266167 3.955061 4.073595 10.944283 4.121105 45 H 2.527588 4.182786 2.756310 9.188822 3.751505 46 H 5.641508 6.970083 3.005532 9.657347 6.672236 47 H 6.642026 7.926302 3.474391 10.554421 7.748525 48 H 6.090404 6.952465 4.187086 11.338889 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391212 1.551711 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918817 2.562575 1.535153 0.000000 16 C 5.462758 2.976874 2.526382 1.506942 2.481670 17 C 7.239346 4.809249 4.825236 3.916771 4.664972 18 C 6.686721 4.391037 4.274910 3.672837 4.350962 19 C 10.358867 8.947544 8.922155 8.919694 9.277989 20 C 7.392099 5.362214 5.284751 4.937133 5.489391 21 C 8.368814 6.395413 6.521800 6.142933 6.775351 22 C 9.241280 7.469258 7.585902 7.340151 7.892936 23 C 9.242760 7.657915 7.619928 7.538555 7.942965 24 C 8.368258 6.821611 6.596013 6.599902 6.886253 25 C 7.400562 5.630701 5.344947 5.240327 5.575377 26 C 3.313268 2.515617 1.525463 2.537334 2.997959 27 C 3.739381 3.584012 2.536381 3.621033 3.662621 28 C 4.396834 4.719115 3.806072 4.763637 4.651817 29 C 4.696348 5.076620 4.348426 5.118539 5.091739 30 C 4.358716 4.386320 3.844262 4.417078 4.634064 31 C 3.668599 3.103783 2.557277 3.122684 3.614824 32 H 3.131499 4.464129 5.221922 6.638111 7.639216 33 H 1.080374 2.860538 3.598414 4.874906 5.922679 34 H 4.402950 2.664271 1.930552 2.481560 3.076719 35 H 4.909629 2.738039 2.163824 1.091717 2.153292 36 H 8.162222 5.770396 5.884775 4.952556 5.661480 37 H 8.609238 6.547660 6.810494 6.305244 7.047580 38 H 10.073050 8.327191 8.544897 8.268953 8.869995 39 H 8.618351 7.278139 6.937960 7.076284 7.229354 40 H 6.860538 5.149739 4.633862 4.619328 4.804947 41 H 4.035636 3.830583 2.733478 3.865117 3.816589 42 H 5.526373 6.123577 5.431235 6.168404 6.054529 43 H 4.998982 5.062660 4.689748 5.088637 5.344813 44 H 2.720009 1.089653 2.184922 2.812923 4.225004 45 H 3.297556 1.089277 2.176728 2.737805 4.183529 46 H 6.080233 4.222731 2.784160 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171192 1.091842 48 H 5.884078 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716496 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933607 3.763201 2.452099 2.418957 25 C 4.161077 3.753899 2.487165 3.717337 1.398343 26 C 3.869692 6.254445 5.761815 10.288130 6.767201 27 C 4.877259 7.243174 6.561538 10.529915 7.377565 28 C 6.126794 8.530549 7.910204 11.865510 8.754877 29 C 6.576018 8.989355 8.553841 12.909683 9.549054 30 C 5.870180 8.219184 7.962880 12.722574 9.092995 31 C 4.531503 6.861750 6.611896 11.479008 7.764489 32 H 6.786238 7.985522 7.083673 8.881437 7.164862 33 H 5.739799 7.647150 7.230569 11.274389 8.085666 34 H 2.440169 4.189449 3.174845 7.094353 3.780338 35 H 2.120359 4.267170 4.332008 9.797894 5.703128 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820199 2.742018 2.723897 4.581598 2.158321 38 H 6.858760 5.066109 4.644114 2.672999 3.401445 39 H 6.184530 5.870669 4.631904 2.673275 3.401507 40 H 3.784651 4.022176 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290316 9.774556 6.919998 42 H 7.639167 10.054619 9.629361 13.927624 10.618844 43 H 6.510985 8.775605 8.659553 13.611212 9.864637 44 H 3.387412 5.160552 5.010293 9.858578 6.122767 45 H 2.569730 3.956307 3.547290 8.105638 4.479165 46 H 2.769324 4.791355 4.198142 8.597436 5.102173 47 H 2.685113 4.464702 4.392233 9.448162 5.588243 48 H 3.436938 5.698726 5.407194 10.257795 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031686 9.070647 9.025593 7.924987 6.718385 27 C 8.702118 9.608985 9.365622 8.151565 7.069278 28 C 10.082220 10.990389 10.724508 9.489491 8.430271 29 C 10.838916 11.846038 11.706387 10.526745 9.386995 30 C 10.316536 11.422571 11.444977 10.360277 9.132835 31 C 8.963041 10.091858 10.173759 9.140327 7.882234 32 H 7.933166 8.371722 8.094737 7.336671 6.840901 33 H 9.088273 10.046486 10.107245 9.217155 8.168629 34 H 5.104774 5.995517 5.839041 4.726571 3.538819 35 H 6.797028 8.065429 8.393811 7.543027 6.170837 36 H 2.929245 4.246307 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263464 9.056085 8.681113 7.414144 6.432756 42 H 11.915624 12.912004 12.743964 11.543889 10.425596 43 H 11.040884 12.199000 12.304970 11.266941 10.007008 44 H 7.076635 8.228826 8.539762 7.771813 6.543351 45 H 5.409878 6.502994 6.797808 6.086133 4.904875 46 H 6.455282 7.445022 7.325377 6.172376 4.940692 47 H 6.782673 7.941606 8.097438 7.135901 5.821816 48 H 7.837345 8.942444 8.944978 7.838072 6.554919 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612856 6.429515 7.189277 7.200355 33 H 3.166057 3.689835 4.094498 4.083606 3.606115 34 H 3.200411 3.617335 4.999666 5.880581 5.636091 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.309002 8.318836 9.600988 10.029791 9.215806 37 H 8.331443 9.142361 10.508237 11.151024 10.504485 38 H 10.045935 10.630029 12.013185 12.838805 12.368853 39 H 8.148916 8.191530 9.476908 10.606726 10.581645 40 H 5.904812 6.139054 7.477982 8.484389 8.322669 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920625 4.975771 4.040427 45 H 3.461014 4.488535 5.708027 6.129241 5.423524 46 H 3.319630 3.649038 4.727753 5.433457 5.217264 47 H 4.007835 4.724253 5.633808 5.956959 5.404924 48 H 2.671944 3.194770 3.927322 4.236438 3.850209 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108868 4.161424 0.000000 34 H 4.434559 5.024642 4.982091 0.000000 35 H 2.827983 7.126645 4.779802 3.483584 0.000000 36 H 7.861037 8.796529 8.574248 5.230114 5.211526 37 H 9.129069 8.394310 9.261579 5.632554 6.806434 38 H 11.022709 9.124452 10.880934 7.017721 8.931499 39 H 9.437516 7.383125 9.493959 5.012671 8.081803 40 H 7.130647 6.480235 7.591194 2.756571 5.632986 41 H 3.363420 5.278901 4.253266 3.182830 4.521331 42 H 3.383811 7.967544 4.847950 6.933366 6.052491 43 H 2.132504 7.986098 4.103016 6.554082 4.562790 44 H 2.800208 5.158835 2.677557 3.644832 2.561068 45 H 4.099031 4.602620 3.783846 2.559395 3.028844 46 H 4.242156 7.415412 6.259523 2.653530 3.060121 47 H 4.428735 8.596351 6.840298 3.881589 2.514094 48 H 3.069368 7.887894 5.750521 3.754547 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744388 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814976 10.099492 7.351483 5.456568 42 H 11.091056 12.233278 13.909962 11.582856 9.502730 43 H 9.723376 11.145024 13.113413 11.541134 9.239214 44 H 6.056214 7.087210 9.032640 8.286699 6.107754 45 H 4.864776 5.513153 7.318811 6.655986 4.598749 46 H 5.798894 6.885438 8.468973 6.399665 4.061961 47 H 5.351653 6.963037 8.869696 7.555613 5.164604 48 H 6.691882 8.110853 9.929650 8.105728 5.719951 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571364 7.187005 6.069619 1.770110 0.000000 46 H 3.490848 6.387155 6.050614 4.763284 4.411687 47 H 4.893545 6.870048 5.983098 4.908915 4.829181 48 H 3.557998 5.131482 4.544758 4.417724 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298965 0.0724521 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494071865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000012 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1441 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000100 0.000000772 0.000000247 2 9 0.000000414 0.000001089 0.000000654 3 9 -0.000000332 0.000000391 -0.000000117 4 8 -0.000000159 -0.000000094 -0.000000047 5 7 0.000000778 0.000000000 0.000000108 6 7 0.000000867 -0.000000572 0.000000501 7 7 0.000000910 -0.000000536 0.000000294 8 7 -0.000000191 -0.000000031 -0.000000074 9 7 -0.000000482 -0.000002119 -0.000001167 10 6 0.000000897 -0.000000956 0.000000343 11 6 0.000000965 0.000000087 0.000000557 12 6 0.000000293 -0.000000113 0.000000369 13 6 0.000000122 0.000000492 0.000000114 14 6 -0.000000196 0.000000564 0.000000257 15 6 -0.000000570 0.000000901 -0.000000055 16 6 -0.000000332 0.000000558 -0.000000041 17 6 -0.000000101 0.000000318 0.000000020 18 6 -0.000000173 -0.000000121 -0.000000060 19 6 -0.000000380 -0.000001813 -0.000000915 20 6 -0.000000216 -0.000000492 -0.000000322 21 6 -0.000000083 -0.000000689 -0.000000344 22 6 -0.000000072 -0.000001121 -0.000000537 23 6 -0.000000459 -0.000001300 -0.000000748 24 6 -0.000000509 -0.000001189 -0.000000789 25 6 -0.000000375 -0.000000791 -0.000000581 26 6 -0.000000064 0.000000550 0.000000244 27 6 -0.000000157 0.000000397 -0.000000005 28 6 -0.000000234 0.000000569 0.000000232 29 6 -0.000000049 0.000000979 0.000000298 30 6 0.000000172 0.000001138 0.000000524 31 6 0.000000151 0.000000917 0.000000612 32 1 0.000001007 -0.000001125 0.000000161 33 1 0.000000984 0.000000153 0.000000722 34 1 -0.000000187 -0.000000116 -0.000000229 35 1 -0.000000026 0.000000963 0.000000347 36 1 -0.000000009 0.000000276 0.000000084 37 1 0.000000079 -0.000000477 -0.000000151 38 1 -0.000000029 -0.000001213 -0.000000530 39 1 -0.000000656 -0.000001399 -0.000000955 40 1 -0.000000561 -0.000000642 -0.000000580 41 1 -0.000000305 0.000000094 -0.000000177 42 1 -0.000000078 0.000001109 0.000000403 43 1 0.000000261 0.000001435 0.000000734 44 1 0.000000670 0.000000482 0.000000581 45 1 0.000000549 0.000000072 0.000000363 46 1 -0.000000796 0.000000544 -0.000000276 47 1 -0.000000782 0.000001045 -0.000000072 48 1 -0.000000654 0.000001015 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000061 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= -2.73D-12 DEPred=-1.79D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.86451785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 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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 0.000022 0.000004 NO Predicted change in Energy=-1.516427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978132 7.926425 6.673791 2 9 0 -1.988847 10.819405 2.821674 3 9 0 2.368146 9.375475 -0.054394 4 8 0 1.084417 8.418269 4.470434 5 7 0 1.125784 11.197755 5.089106 6 7 0 2.143748 10.918685 5.934765 7 7 0 2.701438 12.623942 4.566408 8 7 0 -0.492435 7.381503 6.490008 9 7 0 3.769468 4.254674 11.989880 10 6 0 3.060368 11.797181 5.582691 11 6 0 1.479450 12.213720 4.284223 12 6 0 -0.101774 10.427962 5.116087 13 6 0 -0.055049 9.191345 4.179925 14 6 0 -1.351270 8.339414 4.374021 15 6 0 -1.369237 7.118142 3.444039 16 6 0 -1.478482 7.879642 5.803462 17 6 0 -2.193906 7.228560 8.034221 18 6 0 -0.874599 7.012625 7.765502 19 6 0 2.985454 4.722422 11.278447 20 6 0 0.120965 6.429658 8.682226 21 6 0 -0.114484 6.371208 10.060155 22 6 0 0.818230 5.809904 10.914099 23 6 0 2.013890 5.301714 10.397130 24 6 0 2.264381 5.361688 9.023634 25 6 0 1.322406 5.922170 8.177886 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179237 9.294619 1.966533 28 6 0 1.283830 9.733945 0.658679 29 6 0 0.321192 10.524504 0.058040 30 6 0 -0.790604 10.885545 0.808428 31 6 0 -0.892528 10.445723 2.114779 32 1 0 4.019163 11.848615 6.079449 33 1 0 0.823865 12.619186 3.527248 34 1 0 0.912124 7.972863 5.323127 35 1 0 -2.207681 8.975055 4.140854 36 1 0 -2.744178 7.002738 8.934823 37 1 0 -1.027563 6.781960 10.475301 38 1 0 0.628898 5.770707 11.980349 39 1 0 3.191618 4.967468 8.624423 40 1 0 1.511125 5.963281 7.112428 41 1 0 1.954119 8.677039 2.399296 42 1 0 0.441630 10.846934 -0.968924 43 1 0 -1.578957 11.502573 0.394472 44 1 0 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6.332998 9.531383 4.986320 5.953869 18 C 2.540022 6.338340 8.789153 4.083019 5.355365 19 C 8.187359 11.551358 12.266428 7.976356 9.148565 20 C 3.984786 7.620187 9.489794 4.756259 6.054331 21 C 4.699643 8.700304 10.839427 6.072298 7.038831 22 C 6.072252 9.922809 11.637155 6.956669 7.940660 23 C 6.758155 10.190896 11.222984 6.760367 7.982929 24 C 6.291548 9.291982 9.926320 5.609512 7.129978 25 C 4.977346 7.977238 8.988288 4.475752 6.116455 26 C 5.273671 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654525 3.657218 28 C 7.590324 4.070281 1.346371 4.037357 4.668662 29 C 7.836053 3.613990 2.350091 4.948532 5.139286 30 C 6.924171 2.343784 3.605895 4.797233 4.700449 31 C 5.610810 1.356928 4.059894 3.683476 3.672296 32 H 8.043567 6.911481 6.816620 4.792592 3.126666 33 H 6.810134 3.412975 5.072930 4.313374 2.133313 34 H 4.118318 4.772390 5.745002 0.977321 3.240423 35 H 2.847628 2.278103 6.220823 3.355077 4.117228 36 H 2.453610 7.246245 10.609984 6.049185 6.882174 37 H 4.423347 8.706494 11.363610 6.572396 7.290216 38 H 6.768851 10.780689 12.682837 7.975957 8.785726 39 H 7.115210 9.734181 9.768853 5.796891 7.455374 40 H 4.919325 7.364938 7.983789 3.631690 5.625125 41 H 6.569766 4.507229 2.584536 2.261185 3.778256 42 H 8.867651 4.502956 2.590950 5.991511 6.106625 43 H 7.360460 2.554612 4.506179 5.763676 5.426613 44 H 4.183690 2.295775 6.144690 3.359310 2.073718 45 H 3.538514 3.824738 6.766940 2.721897 2.044207 46 H 4.193557 4.642369 5.468549 2.623273 5.181301 47 H 3.433479 4.388080 6.569958 3.939847 5.961138 48 H 4.592865 3.471897 4.882122 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433058 0.000000 9 N 9.149668 11.238028 7.628202 0.000000 10 C 1.317537 1.358380 5.739673 9.921911 0.000000 11 C 2.200613 1.319532 5.666051 11.312283 2.087780 12 C 2.439962 3.603120 3.364697 10.017236 3.477301 13 C 3.301193 4.419311 2.967039 9.999652 4.296970 14 C 4.615595 5.900732 2.476408 10.045316 5.734073 15 C 5.743598 6.938584 3.180577 10.374831 6.788862 16 C 4.730072 6.442858 1.300684 8.885558 5.999751 17 C 6.069595 8.068474 2.302822 7.749391 7.381714 18 C 5.264913 7.383029 1.381667 6.857042 6.568150 19 C 8.225392 10.371411 6.488110 1.157412 9.082922 20 C 5.638400 7.871973 2.467404 5.383559 6.859848 21 C 6.542018 8.786772 3.729543 4.825830 7.718067 22 C 7.256060 9.501094 4.874459 3.505118 8.324577 23 C 7.174951 9.385365 5.086530 2.591370 8.152609 24 C 6.358920 8.532187 4.254285 3.505622 7.340930 25 C 5.538173 7.736812 2.876149 4.827002 6.653669 26 C 4.022531 4.375433 4.426657 11.337052 4.657475 27 C 4.394853 4.490081 5.188095 11.514244 4.783102 28 C 5.475414 5.062810 6.534027 12.829533 5.626627 29 C 6.165468 5.513492 7.204906 13.912950 6.296393 30 C 5.906849 5.416530 6.681884 13.776341 6.201182 31 C 4.902547 4.865358 5.356505 12.553124 5.429387 32 H 2.098305 2.151006 6.362246 9.626188 1.081065 33 H 3.229542 2.145963 6.159864 12.257968 3.146822 34 H 3.250979 5.040516 1.919402 8.150763 4.394056 35 H 5.092225 6.131470 3.316625 10.936888 6.147815 36 H 6.944553 8.963020 3.345285 7.701481 8.241131 37 H 6.912754 9.107646 4.065510 5.629621 8.111797 38 H 8.083658 10.306735 5.830599 3.487353 9.119236 39 H 6.614323 8.679249 4.894439 3.488307 7.477589 40 H 5.132555 7.229348 2.532392 5.639946 6.226928 41 H 4.190522 4.564307 4.939430 10.715974 4.592720 42 H 7.110787 6.237338 8.277522 14.915194 7.119299 43 H 6.700322 6.081471 7.437696 14.683024 6.966186 44 H 3.266166 3.955062 4.073600 10.944300 4.121105 45 H 2.527586 4.182786 2.756320 9.188840 3.751504 46 H 5.641511 6.970084 3.005517 9.657321 6.672238 47 H 6.642028 7.926301 3.474380 10.554399 7.748526 48 H 6.090404 6.952462 4.187077 11.338868 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976868 2.526381 1.506942 2.481671 17 C 7.239326 4.809230 4.825229 3.916771 4.664980 18 C 6.686720 4.391034 4.274908 3.672836 4.350958 19 C 10.358897 8.947560 8.922160 8.919692 9.277971 20 C 7.392109 5.362219 5.284752 4.937132 5.489381 21 C 8.368808 6.395406 6.521795 6.142931 6.775345 22 C 9.241284 7.469258 7.585899 7.340148 7.892927 23 C 9.242785 7.657928 7.619933 7.538552 7.942949 24 C 8.368301 6.821637 6.596024 6.599900 6.886231 25 C 7.400600 5.630725 5.344959 5.240325 5.575357 26 C 3.313266 2.515617 1.525462 2.537334 2.997961 27 C 3.739380 3.584012 2.536381 3.621033 3.662622 28 C 4.396831 4.719115 3.806072 4.763637 4.651819 29 C 4.696343 5.076620 4.348426 5.118539 5.091743 30 C 4.358709 4.386319 3.844262 4.417079 4.634068 31 C 3.668594 3.103781 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221923 6.638113 7.639216 33 H 1.080373 2.860539 3.598413 4.874904 5.922678 34 H 4.402958 2.664276 1.930553 2.481556 3.076708 35 H 4.909627 2.738040 2.163824 1.091717 2.153292 36 H 8.162196 5.770373 5.884766 4.952556 5.661492 37 H 8.609214 6.547640 6.810483 6.305241 7.047581 38 H 10.073043 8.327184 8.544891 8.268951 8.869989 39 H 8.618411 7.278176 6.937978 7.076282 7.229327 40 H 6.860592 5.149776 4.633882 4.619327 4.804921 41 H 4.035638 3.830585 2.733478 3.865117 3.816588 42 H 5.526367 6.123577 5.431235 6.168404 6.054534 43 H 4.998975 5.062659 4.689747 5.088638 5.344819 44 H 2.720010 1.089653 2.184922 2.812921 4.225004 45 H 3.297557 1.089277 2.176728 2.737807 4.183528 46 H 6.080235 4.222731 2.784162 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027120 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418957 25 C 4.161078 3.753898 2.487165 3.717337 1.398343 26 C 3.869690 6.254439 5.761814 10.288133 6.767202 27 C 4.877259 7.243171 6.561537 10.529917 7.377565 28 C 6.126794 8.530547 7.910204 11.865511 8.754877 29 C 6.576017 8.989351 8.553840 12.909686 9.549054 30 C 5.870178 8.219178 7.962878 12.722578 9.092996 31 C 4.531500 6.861743 6.611894 11.479013 7.764490 32 H 6.786238 7.985504 7.083677 8.881484 7.164880 33 H 5.739794 7.647130 7.230567 11.274415 8.085674 34 H 2.440166 4.189444 3.174843 7.094356 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742021 2.723897 4.581598 2.158321 38 H 6.858760 5.066111 4.644114 2.672999 3.401445 39 H 6.184530 5.870668 4.631904 2.673274 3.401507 40 H 3.784650 4.022174 2.686876 4.590108 2.148096 41 H 4.899687 7.145389 6.290316 9.774557 6.919999 42 H 7.639167 10.054616 9.629360 13.927627 10.618844 43 H 6.510983 8.775598 8.659552 13.611217 9.864637 44 H 3.387404 5.160529 5.010287 9.858593 6.122770 45 H 2.569726 3.956285 3.547287 8.105655 4.479171 46 H 2.769324 4.791361 4.198136 8.597411 5.102159 47 H 2.685116 4.464717 4.392232 9.448141 5.588234 48 H 3.436938 5.698733 5.407191 10.257775 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031681 9.070644 9.025596 7.924996 6.718395 27 C 8.702112 9.608980 9.365623 8.151573 7.069287 28 C 10.082214 10.990384 10.724509 9.489498 8.430279 29 C 10.838911 11.846035 11.706390 10.526753 9.387003 30 C 10.316532 11.422569 11.444980 10.360286 9.132843 31 C 8.963037 10.091856 10.173762 9.140337 7.882242 32 H 7.933161 8.371729 8.094776 7.336737 6.840957 33 H 9.088267 10.046489 10.107267 9.217192 8.168661 34 H 5.104768 5.995513 5.839044 4.726582 3.538831 35 H 6.797030 8.065430 8.393812 7.543029 6.170839 36 H 2.929248 4.246309 5.260327 5.271299 4.275241 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263458 9.056080 8.681114 7.414153 6.432766 42 H 11.915619 12.912000 12.743966 11.543897 10.425604 43 H 11.040880 12.198998 12.304974 11.266950 10.007016 44 H 7.076628 8.228825 8.539774 7.771837 6.543372 45 H 5.409871 6.502994 6.797822 6.086160 4.904901 46 H 6.455271 7.445007 7.325354 6.172347 4.940665 47 H 6.782672 7.941600 8.097420 7.135874 5.821791 48 H 7.837339 8.942434 8.944961 7.838050 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612856 6.429513 7.189272 7.200349 33 H 3.166054 3.689833 4.094493 4.083599 3.606107 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094282 36 H 7.308995 8.318832 9.600985 10.029787 9.215798 37 H 8.331432 9.142349 10.508226 11.151014 10.504475 38 H 10.045928 10.630020 12.013176 12.838798 12.368847 39 H 8.148932 8.191545 9.476921 10.606739 10.581659 40 H 5.904829 6.139071 7.477997 8.484403 8.322683 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975772 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319635 3.649043 4.727761 5.433466 5.217272 47 H 4.007836 4.724254 5.633810 5.956961 5.404927 48 H 2.671945 3.194767 3.927322 4.236442 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466176 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434558 5.024656 4.982097 0.000000 35 H 2.827980 7.126647 4.779799 3.483582 0.000000 36 H 7.861028 8.796504 8.574223 5.230109 5.211526 37 H 9.129059 8.394281 9.261557 5.632542 6.806435 38 H 11.022703 9.124444 10.880928 7.017714 8.931500 39 H 9.437531 7.383218 9.494011 5.012688 8.081805 40 H 7.130661 6.480313 7.591239 2.756595 5.632987 41 H 3.363420 5.278904 4.253266 3.182830 4.521329 42 H 3.383811 7.967539 4.847943 6.933366 6.052489 43 H 2.132504 7.986092 4.103006 6.554082 4.562787 44 H 2.800208 5.158835 2.677560 3.644835 2.561067 45 H 4.099031 4.602619 3.783848 2.559399 3.028849 46 H 4.242162 7.415414 6.259523 2.653517 3.060121 47 H 4.428738 8.596353 6.840296 3.881580 2.514094 48 H 3.069374 7.887892 5.750520 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282702 4.951729 4.298252 0.000000 40 H 4.744386 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814965 10.099482 7.351498 5.456587 42 H 11.091052 12.233267 13.909954 11.582869 9.502744 43 H 9.723367 11.145014 13.113408 11.541147 9.239226 44 H 6.056186 7.087189 9.032633 8.286732 6.107784 45 H 4.864750 5.513131 7.318803 6.656023 4.598788 46 H 5.798905 6.885434 8.468961 6.399630 4.061926 47 H 5.351673 6.963046 8.869694 7.555578 5.164568 48 H 6.691893 8.110853 9.929643 8.105701 5.719926 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974886 4.514111 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490851 6.387165 6.050622 4.763283 4.411685 47 H 4.893544 6.870050 5.983101 4.908913 4.829182 48 H 3.557993 5.131486 4.544766 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494253797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2713 2648. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000164 0.000000652 0.000000272 2 9 0.000000313 0.000001146 0.000000693 3 9 -0.000000431 0.000000401 -0.000000045 4 8 -0.000000122 -0.000000006 -0.000000120 5 7 0.000000631 -0.000000236 0.000000629 6 7 0.000000618 -0.000000628 -0.000000104 7 7 0.000001159 -0.000000436 0.000000613 8 7 -0.000000203 0.000000136 -0.000000052 9 7 -0.000000555 -0.000002064 -0.000001207 10 6 0.000001027 -0.000000692 0.000000252 11 6 0.000000901 -0.000000356 0.000000481 12 6 0.000000633 0.000000430 0.000000428 13 6 0.000000032 0.000000251 0.000000214 14 6 -0.000000169 0.000000756 0.000000076 15 6 -0.000000660 0.000000792 -0.000000049 16 6 -0.000000021 0.000000363 0.000000212 17 6 -0.000000053 0.000000192 0.000000083 18 6 -0.000000126 -0.000000012 -0.000000267 19 6 -0.000000141 -0.000001941 -0.000000735 20 6 -0.000000245 -0.000000526 -0.000000348 21 6 -0.000000129 -0.000000696 -0.000000372 22 6 -0.000000389 -0.000001039 -0.000000472 23 6 -0.000000361 -0.000001329 -0.000000852 24 6 -0.000000442 -0.000001120 -0.000000949 25 6 -0.000000502 -0.000000691 -0.000000576 26 6 0.000000028 0.000000570 0.000000224 27 6 -0.000000177 0.000000359 0.000000053 28 6 -0.000000156 0.000000586 -0.000000004 29 6 -0.000000060 0.000000941 0.000000407 30 6 0.000000142 0.000001146 0.000000556 31 6 0.000000169 0.000000960 0.000000364 32 1 0.000001027 -0.000001168 0.000000177 33 1 0.000000903 0.000000242 0.000000624 34 1 -0.000000155 -0.000000153 -0.000000120 35 1 -0.000000031 0.000000951 0.000000372 36 1 -0.000000063 0.000000235 0.000000066 37 1 0.000000073 -0.000000562 -0.000000160 38 1 -0.000000054 -0.000001290 -0.000000484 39 1 -0.000000600 -0.000001326 -0.000000935 40 1 -0.000000509 -0.000000593 -0.000000560 41 1 -0.000000300 0.000000068 -0.000000140 42 1 -0.000000060 0.000001104 0.000000400 43 1 0.000000287 0.000001442 0.000000755 44 1 0.000000641 0.000000453 0.000000604 45 1 0.000000499 0.000000012 0.000000313 46 1 -0.000000774 0.000000566 -0.000000260 47 1 -0.000000774 0.000001068 -0.000000054 48 1 -0.000000658 0.000001041 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000102 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= -9.09D-12 DEPred=-1.52D-11 R= 6.00D-01 Trust test= 6.00D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.21591595D-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= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.915243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978151 7.926373 6.673774 2 9 0 -1.988842 10.819424 2.821685 3 9 0 2.368126 9.375461 -0.054405 4 8 0 1.084409 8.418255 4.470425 5 7 0 1.125808 11.197735 5.089107 6 7 0 2.143774 10.918647 5.934759 7 7 0 2.701475 12.623908 4.566410 8 7 0 -0.492437 7.381516 6.490012 9 7 0 3.769484 4.254736 11.989899 10 6 0 3.060402 11.797136 5.582686 11 6 0 1.479482 12.213700 4.284228 12 6 0 -0.101759 10.427958 5.116090 13 6 0 -0.055051 9.191342 4.179924 14 6 0 -1.351280 8.339423 4.374023 15 6 0 -1.369267 7.118158 3.444032 16 6 0 -1.478489 7.879639 5.803461 17 6 0 -2.193922 7.228510 8.034204 18 6 0 -0.874606 7.012613 7.765497 19 6 0 2.985466 4.722472 11.278462 20 6 0 0.120962 6.429660 8.682225 21 6 0 -0.114512 6.371167 10.060148 22 6 0 0.818206 5.809877 10.914097 23 6 0 2.013898 5.301748 10.397140 24 6 0 2.264413 5.361767 9.023650 25 6 0 1.322433 5.922232 8.177898 26 6 0 0.070068 9.649268 2.730205 27 6 0 1.179225 9.294612 1.966527 28 6 0 1.283816 9.733938 0.658673 29 6 0 0.321183 10.524508 0.058040 30 6 0 -0.790607 10.885557 0.808434 31 6 0 -0.892529 10.445734 2.114784 32 1 0 4.019200 11.848555 6.079440 33 1 0 0.823897 12.619179 3.527259 34 1 0 0.912121 7.972860 5.323124 35 1 0 -2.207686 8.975075 4.140868 36 1 0 -2.744199 7.002664 8.934797 37 1 0 -1.027616 6.781871 10.475286 38 1 0 0.628853 5.770645 11.980342 39 1 0 3.191675 4.967594 8.624447 40 1 0 1.511172 5.963377 7.112444 41 1 0 1.954104 8.677024 2.399286 42 1 0 0.441619 10.846938 -0.968924 43 1 0 -1.578956 11.502594 0.394483 44 1 0 -0.929789 11.080980 4.841731 45 1 0 -0.239735 10.104706 6.147106 46 1 0 -0.487291 6.499182 3.616906 47 1 0 -2.260385 6.514522 3.627474 48 1 0 -1.377522 7.428170 2.397801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918034 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647696 4.234244 4.799818 0.000000 5 N 5.482286 3.871094 5.596406 2.847805 0.000000 6 N 5.977789 5.174899 6.188848 3.085205 1.352505 7 N 7.665896 5.319709 5.658221 4.506843 2.188586 8 N 2.551354 5.245480 7.415391 2.764056 4.375475 9 N 9.341984 12.661342 13.162481 9.004833 10.139782 10 C 7.255163 5.837286 6.174184 4.069215 2.084599 11 C 6.630353 4.014014 5.260136 3.820491 1.343540 12 C 4.118001 2.996434 5.825985 2.421319 1.449209 13 C 4.045237 2.869670 4.882134 1.407275 2.499331 14 C 2.847134 2.994435 5.875230 2.438870 3.849319 15 C 3.697695 3.804018 5.594871 2.960449 5.057136 16 C 1.734535 4.218267 7.165788 2.938628 4.278134 17 C 1.718370 6.333014 9.531383 4.986328 5.953902 18 C 2.540023 6.338344 8.789154 4.083022 5.355368 19 C 8.187360 11.551348 12.266429 7.976353 9.148523 20 C 3.984786 7.620185 9.489794 4.756259 6.054316 21 C 4.699641 8.700313 10.839440 6.072314 7.038850 22 C 6.072250 9.922813 11.637168 6.956681 7.940664 23 C 6.758155 10.190887 11.222986 6.760364 7.982893 24 C 6.291549 9.291962 9.926307 5.609491 7.129907 25 C 4.977348 7.977220 8.988274 4.475728 6.116389 26 C 5.273684 2.369966 3.620786 2.360645 3.012766 27 C 6.427598 3.618425 2.346101 2.654523 3.657217 28 C 7.590329 4.070281 1.346371 4.037355 4.668663 29 C 7.836060 3.613990 2.350091 4.948531 5.139289 30 C 6.924184 2.343784 3.605895 4.797233 4.700454 31 C 5.610827 1.356928 4.059894 3.683476 3.672300 32 H 8.043610 6.911486 6.816619 4.792587 3.126666 33 H 6.810180 3.412983 5.072935 4.313374 2.133313 34 H 4.118329 4.772391 5.745003 0.977321 3.240408 35 H 2.847631 2.278104 6.220826 3.355077 4.117227 36 H 2.453609 7.246265 10.609985 6.049194 6.882216 37 H 4.423344 8.706515 11.363634 6.572425 7.290268 38 H 6.768848 10.780700 12.682859 7.975978 8.785749 39 H 7.115212 9.734152 9.768828 5.796856 7.455273 40 H 4.919329 7.364910 7.983759 3.631641 5.625024 41 H 6.569768 4.507229 2.584536 2.261183 3.778253 42 H 8.867658 4.502956 2.590949 5.991510 6.106629 43 H 7.360476 2.554612 4.506179 5.763676 5.426618 44 H 4.183744 2.295777 6.144688 3.359310 2.073717 45 H 3.538563 3.824738 6.766940 2.721899 2.044207 46 H 4.193530 4.642361 5.468538 2.623275 5.181299 47 H 3.433432 4.388076 6.569955 3.939849 5.961138 48 H 4.592838 3.471886 4.882123 3.367067 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446258 6.433039 0.000000 9 N 9.149611 11.237966 7.628203 0.000000 10 C 1.317537 1.358380 5.739652 9.921844 0.000000 11 C 2.200613 1.319532 5.666035 11.312232 2.087780 12 C 2.439962 3.603119 3.364684 10.017207 3.477301 13 C 3.301190 4.419312 2.967033 9.999643 4.296970 14 C 4.615592 5.900732 2.476410 10.045320 5.734072 15 C 5.743596 6.938585 3.180594 10.374864 6.788861 16 C 4.730074 6.442863 1.300683 8.885559 5.999755 17 C 6.069628 8.068508 2.302822 7.749391 7.381748 18 C 5.264914 7.383031 1.381667 6.857043 6.568151 19 C 8.225339 10.371354 6.488111 1.157412 9.082861 20 C 5.638381 7.871956 2.467405 5.383560 6.859829 21 C 6.542039 8.786792 3.729545 4.825831 7.718089 22 C 7.256065 9.501097 4.874461 3.505118 8.324582 23 C 7.174906 9.385318 5.086531 2.591370 8.152558 24 C 6.358830 8.532098 4.254284 3.505623 7.340832 25 C 5.538090 7.736734 2.876147 4.827003 6.653582 26 C 4.022530 4.375436 4.426654 11.337045 4.657476 27 C 4.394850 4.490083 5.188093 11.514242 4.783101 28 C 5.475413 5.062815 6.534025 12.829532 5.626628 29 C 6.165469 5.513499 7.204904 13.912947 6.296397 30 C 5.906851 5.416538 6.681881 13.776334 6.201187 31 C 4.902549 4.865365 5.356503 12.553116 5.429391 32 H 2.098305 2.151006 6.362223 9.626110 1.081066 33 H 3.229541 2.145963 6.159851 12.257923 3.146822 34 H 3.250958 5.040501 1.919401 8.150758 4.394038 35 H 5.092221 6.131471 3.316623 10.936885 6.147814 36 H 6.944597 8.963066 3.345285 7.701481 8.241177 37 H 6.912816 9.107707 4.065514 5.629620 8.111862 38 H 8.083687 10.306763 5.830602 3.487353 9.119267 39 H 6.614193 8.679119 4.894437 3.488308 7.477445 40 H 5.132429 7.229231 2.532388 5.639946 6.226798 41 H 4.190515 4.564306 4.939427 10.715974 4.592715 42 H 7.110788 6.237347 8.277520 14.915191 7.119304 43 H 6.700326 6.081481 7.437694 14.683015 6.966193 44 H 3.266167 3.955061 4.073591 10.944271 4.121106 45 H 2.527589 4.182786 2.756303 9.188809 3.751506 46 H 5.641508 6.970082 3.005541 9.657364 6.672235 47 H 6.642025 7.926301 3.474398 10.554436 7.748525 48 H 6.090404 6.952465 4.187092 11.338902 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391211 1.551711 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918817 2.562576 1.535153 0.000000 16 C 5.462760 2.976877 2.526383 1.506943 2.481670 17 C 7.239359 4.809262 4.825241 3.916771 4.664966 18 C 6.686723 4.391039 4.274911 3.672838 4.350964 19 C 10.358851 8.947534 8.922152 8.919696 9.278001 20 C 7.392095 5.362211 5.284750 4.937134 5.489397 21 C 8.368827 6.395423 6.521807 6.142935 6.775352 22 C 9.241287 7.469263 7.585906 7.340153 7.892941 23 C 9.242747 7.657906 7.619926 7.538556 7.942975 24 C 8.368227 6.821590 6.596002 6.599902 6.886267 25 C 7.400533 5.630680 5.344936 5.240326 5.575390 26 C 3.313268 2.515617 1.525463 2.537333 2.997958 27 C 3.739381 3.584012 2.536381 3.621033 3.662620 28 C 4.396835 4.719115 3.806072 4.763636 4.651815 29 C 4.696349 5.076620 4.348426 5.118538 5.091737 30 C 4.358717 4.386321 3.844262 4.417078 4.634061 31 C 3.668600 3.103783 2.557278 3.122684 3.614822 32 H 3.131499 4.464129 5.221921 6.638110 7.639215 33 H 1.080374 2.860537 3.598414 4.874906 5.922679 34 H 4.402945 2.664268 1.930552 2.481562 3.076725 35 H 4.909628 2.738038 2.163824 1.091717 2.153292 36 H 8.162240 5.770411 5.884781 4.952556 5.661473 37 H 8.609268 6.547682 6.810508 6.305247 7.047578 38 H 10.073067 8.327203 8.544906 8.268956 8.869998 39 H 8.618304 7.278108 6.937944 7.076283 7.229372 40 H 6.860491 5.149705 4.633842 4.619327 4.804966 41 H 4.035635 3.830583 2.733478 3.865116 3.816589 42 H 5.526374 6.123578 5.431235 6.168403 6.054527 43 H 4.998983 5.062660 4.689748 5.088637 5.344811 44 H 2.720008 1.089653 2.184922 2.812924 4.225004 45 H 3.297556 1.089277 2.176728 2.737805 4.183529 46 H 6.080232 4.222732 2.784160 2.169376 1.091283 47 H 6.848252 4.710693 3.511989 2.171192 1.091842 48 H 5.884078 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226148 0.000000 21 C 4.717554 3.027117 2.500924 3.716497 1.399122 22 C 5.973050 4.402184 3.771720 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933608 3.763201 2.452100 2.418957 25 C 4.161077 3.753900 2.487165 3.717338 1.398343 26 C 3.869692 6.254448 5.761816 10.288128 6.767201 27 C 4.877259 7.243176 6.561538 10.529914 7.377565 28 C 6.126794 8.530550 7.910205 11.865510 8.754877 29 C 6.576018 8.989357 8.553842 12.909682 9.549054 30 C 5.870181 8.219187 7.962881 12.722572 9.092995 31 C 4.531504 6.861755 6.611897 11.479005 7.764489 32 H 6.786240 7.985537 7.083676 8.881414 7.164857 33 H 5.739801 7.647163 7.230571 11.274374 8.085662 34 H 2.440170 4.189453 3.174847 7.094352 3.780338 35 H 2.120359 4.267170 4.332008 9.797893 5.703127 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820201 2.742014 2.723897 4.581598 2.158322 38 H 6.858762 5.066107 4.644114 2.673000 3.401445 39 H 6.184529 5.870671 4.631904 2.673275 3.401508 40 H 3.784649 4.022179 2.686878 4.590108 2.148096 41 H 4.899686 7.145391 6.290317 9.774557 6.919999 42 H 7.639167 10.054621 9.629361 13.927624 10.618844 43 H 6.510986 8.775609 8.659555 13.611209 9.864636 44 H 3.387415 5.160566 5.010295 9.858568 6.122765 45 H 2.569733 3.956322 3.547293 8.105626 4.479162 46 H 2.769324 4.791349 4.198146 8.597452 5.102182 47 H 2.685112 4.464691 4.392233 9.448176 5.588249 48 H 3.436937 5.698720 5.407196 10.257807 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398256 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031693 9.070652 9.025591 7.924978 6.718376 27 C 8.702126 9.608992 9.365622 8.151557 7.069270 28 C 10.082227 10.990395 10.724508 9.489483 8.430263 29 C 10.838923 11.846044 11.706387 10.526737 9.386988 30 C 10.316542 11.422576 11.444975 10.360269 9.132827 31 C 8.963047 10.091863 10.173756 9.140319 7.882225 32 H 7.933184 8.371733 8.094718 7.336626 6.840861 33 H 9.088285 10.046492 10.107233 9.217127 8.168603 34 H 5.104781 5.995523 5.839039 4.726562 3.538808 35 H 6.797028 8.065429 8.393810 7.543025 6.170835 36 H 2.929241 4.246304 5.260327 5.271302 4.275246 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263472 9.056093 8.681114 7.414137 6.432748 42 H 11.915631 12.912010 12.743963 11.543882 10.425589 43 H 11.040889 12.199004 12.304968 11.266933 10.007000 44 H 7.076644 8.228830 8.539753 7.771793 6.543332 45 H 5.409888 6.502999 6.797798 6.086110 4.904852 46 H 6.455287 7.445030 7.325392 6.172396 4.940711 47 H 6.782671 7.941608 8.097450 7.135920 5.821834 48 H 7.837348 8.942450 8.944989 7.838086 6.554932 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383630 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612854 6.429514 7.189276 7.200355 33 H 3.166058 3.689836 4.094499 4.083607 3.606117 34 H 3.200411 3.617336 4.999666 5.880581 5.636091 35 H 2.762729 4.037454 4.989203 5.046326 4.094286 36 H 7.309006 8.318838 9.600989 10.029794 9.215810 37 H 8.331456 9.142374 10.508250 11.151036 10.504497 38 H 10.045944 10.630039 12.013195 12.838815 12.368861 39 H 8.148902 8.191516 9.476895 10.606713 10.581631 40 H 5.904794 6.139037 7.477967 8.484374 8.322655 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975771 4.040427 45 H 3.461014 4.488535 5.708028 6.129241 5.423524 46 H 3.319628 3.649034 4.727749 5.433452 5.217260 47 H 4.007834 4.724253 5.633807 5.956957 5.404922 48 H 2.671944 3.194770 3.927321 4.236435 3.850205 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108869 4.161424 0.000000 34 H 4.434559 5.024636 4.982088 0.000000 35 H 2.827984 7.126644 4.779802 3.483585 0.000000 36 H 7.861042 8.796550 8.574265 5.230118 5.211526 37 H 9.129082 8.394350 9.261606 5.632567 6.806436 38 H 11.022717 9.124478 10.880950 7.017730 8.931499 39 H 9.437502 7.383054 9.493917 5.012656 8.081800 40 H 7.130631 6.480171 7.591153 2.756546 5.632983 41 H 3.363420 5.278898 4.253267 3.182830 4.521332 42 H 3.383811 7.967544 4.847952 6.933367 6.052493 43 H 2.132504 7.986099 4.103017 6.554083 4.562791 44 H 2.800208 5.158835 2.677556 3.644830 2.561068 45 H 4.099031 4.602621 3.783846 2.559392 3.028842 46 H 4.242152 7.415411 6.259521 2.653538 3.060121 47 H 4.428734 8.596350 6.840298 3.881595 2.514095 48 H 3.069366 7.887894 5.750521 3.754553 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708577 2.455944 0.000000 39 H 6.282708 4.951729 4.298252 0.000000 40 H 4.744393 4.292329 4.950966 2.470187 0.000000 41 H 8.221340 8.814990 10.099503 7.351469 5.456549 42 H 11.091058 12.233290 13.909971 11.582844 9.502717 43 H 9.723381 11.145035 13.113421 11.541120 9.239200 44 H 6.056231 7.087232 9.032651 8.286669 6.107723 45 H 4.864794 5.513178 7.318823 6.655953 4.598712 46 H 5.798887 6.885437 8.468979 6.399689 4.061986 47 H 5.351639 6.963026 8.869693 7.555639 5.164632 48 H 6.691874 8.110852 9.929654 8.105746 5.719968 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974885 4.514111 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490845 6.387150 6.050609 4.763284 4.411688 47 H 4.893544 6.870046 5.983096 4.908915 4.829181 48 H 3.558000 5.131480 4.544754 4.417723 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298964 0.0724522 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494071728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000014 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000161 0.000000793 0.000000233 2 9 0.000000460 0.000001066 0.000000643 3 9 -0.000000309 0.000000386 -0.000000135 4 8 -0.000000156 -0.000000139 -0.000000020 5 7 0.000000891 0.000000030 -0.000000053 6 7 0.000000889 -0.000000522 0.000000667 7 7 0.000000878 -0.000000603 0.000000189 8 7 -0.000000171 -0.000000039 -0.000000033 9 7 -0.000000447 -0.000002138 -0.000001141 10 6 0.000000827 -0.000001033 0.000000356 11 6 0.000000968 0.000000256 0.000000664 12 6 0.000000211 -0.000000260 0.000000361 13 6 0.000000146 0.000000549 0.000000093 14 6 -0.000000222 0.000000497 0.000000310 15 6 -0.000000536 0.000000961 -0.000000041 16 6 -0.000000426 0.000000602 -0.000000122 17 6 -0.000000140 0.000000350 -0.000000002 18 6 -0.000000177 -0.000000161 -0.000000059 19 6 -0.000000516 -0.000001740 -0.000001025 20 6 -0.000000196 -0.000000483 -0.000000279 21 6 -0.000000077 -0.000000700 -0.000000355 22 6 0.000000071 -0.000001167 -0.000000555 23 6 -0.000000491 -0.000001282 -0.000000753 24 6 -0.000000511 -0.000001218 -0.000000678 25 6 -0.000000319 -0.000000818 -0.000000569 26 6 -0.000000121 0.000000546 0.000000247 27 6 -0.000000126 0.000000396 -0.000000035 28 6 -0.000000230 0.000000559 0.000000293 29 6 -0.000000065 0.000000994 0.000000262 30 6 0.000000188 0.000001141 0.000000534 31 6 0.000000113 0.000000930 0.000000670 32 1 0.000001002 -0.000001114 0.000000151 33 1 0.000000982 0.000000142 0.000000722 34 1 -0.000000212 -0.000000097 -0.000000272 35 1 -0.000000027 0.000000973 0.000000329 36 1 0.000000006 0.000000283 0.000000084 37 1 0.000000085 -0.000000464 -0.000000148 38 1 -0.000000017 -0.000001199 -0.000000538 39 1 -0.000000678 -0.000001412 -0.000000948 40 1 -0.000000577 -0.000000658 -0.000000581 41 1 -0.000000306 0.000000098 -0.000000191 42 1 -0.000000084 0.000001110 0.000000404 43 1 0.000000260 0.000001430 0.000000732 44 1 0.000000668 0.000000496 0.000000570 45 1 0.000000563 0.000000088 0.000000383 46 1 -0.000000796 0.000000527 -0.000000282 47 1 -0.000000785 0.000001037 -0.000000079 48 1 -0.000000652 0.000001011 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002138 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000095 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= 5.59D-11 DEPred=-4.92D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.66082807D-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= 2.87415795D-03 Quartic linear search produced a step of -0.79759. 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 3.27780 -0.00000 -0.00000 0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A7 1.78798 0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85725 -0.00000 -0.00000 0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 -0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90808 0.00000 0.00000 -0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 -0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 -0.00000 0.00000 0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14208 A41 2.15741 -0.00000 -0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 -0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 0.00000 2.07674 A51 2.10756 0.00000 -0.00000 0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 -0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 0.00000 2.07745 A54 2.08945 0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 -0.00000 0.00000 -0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 -0.00000 0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A60 2.08959 0.00000 -0.00000 0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 -0.00000 0.00000 -0.00000 2.08386 A65 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09195 A66 2.10603 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 -0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 -0.00000 0.00000 2.09068 A71 2.10076 -0.00000 -0.00000 0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 -0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 -0.00000 0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 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-0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03450 -0.00000 -0.00000 0.00000 0.00000 0.03450 D14 -1.55880 -0.00000 -0.00000 0.00000 -0.00000 -1.55881 D15 2.58204 -0.00000 -0.00000 -0.00000 -0.00001 2.58204 D16 0.54245 -0.00000 -0.00000 -0.00000 -0.00001 0.54245 D17 1.55323 -0.00000 -0.00000 -0.00000 -0.00001 1.55322 D18 -0.58911 -0.00000 -0.00000 -0.00000 -0.00001 -0.58912 D19 -2.62870 0.00000 -0.00000 -0.00000 -0.00001 -2.62871 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 -0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12023 -0.00000 -0.00001 0.00000 -0.00000 -3.12023 D28 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-3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.648014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926436 6.673794 2 9 0 -1.988845 10.819412 2.821679 3 9 0 2.368137 9.375468 -0.054399 4 8 0 1.084419 8.418273 4.470435 5 7 0 1.125787 11.197759 5.089101 6 7 0 2.143756 10.918689 5.934755 7 7 0 2.701439 12.623944 4.566393 8 7 0 -0.492435 7.381503 6.490011 9 7 0 3.769463 4.254668 11.989882 10 6 0 3.060374 11.797184 5.582675 11 6 0 1.479449 12.213722 4.284215 12 6 0 -0.101770 10.427965 5.116088 13 6 0 -0.055047 9.191348 4.179926 14 6 0 -1.351267 8.339415 4.374023 15 6 0 -1.369227 7.118138 3.444047 16 6 0 -1.478480 7.879646 5.803465 17 6 0 -2.193907 7.228565 8.034223 18 6 0 -0.874600 7.012626 7.765504 19 6 0 2.985449 4.722417 11.278449 20 6 0 0.120961 6.429655 8.682227 21 6 0 -0.114496 6.371188 10.060155 22 6 0 0.818217 5.809882 10.914099 23 6 0 2.013886 5.301709 10.397132 24 6 0 2.264385 5.361702 9.023638 25 6 0 1.322411 5.922184 8.177891 26 6 0 0.070072 9.649270 2.730206 27 6 0 1.179233 9.294618 1.966531 28 6 0 1.283823 9.733941 0.658676 29 6 0 0.321186 10.524503 0.058039 30 6 0 -0.790607 10.885547 0.808429 31 6 0 -0.892529 10.445727 2.114781 32 1 0 4.019172 11.848618 6.079428 33 1 0 0.823861 12.619188 3.527242 34 1 0 0.912126 7.972863 5.323126 35 1 0 -2.207680 8.975051 4.140851 36 1 0 -2.744180 7.002744 8.934825 37 1 0 -1.027582 6.781925 10.475299 38 1 0 0.628877 5.770670 11.980346 39 1 0 3.191629 4.967496 8.624429 40 1 0 1.511137 5.963310 7.112434 41 1 0 1.954114 8.677036 2.399293 42 1 0 0.441622 10.846931 -0.968926 43 1 0 -1.578959 11.502577 0.394475 44 1 0 -0.929809 11.080976 4.841730 45 1 0 -0.239739 10.104714 6.147106 46 1 0 -0.487248 6.499172 3.616944 47 1 0 -2.260343 6.514497 3.627479 48 1 0 -1.377465 7.428138 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918006 0.000000 3 F 8.714978 5.416649 0.000000 4 O 4.647688 4.234244 4.799820 0.000000 5 N 5.482239 3.871083 5.596407 2.847806 0.000000 6 N 5.977748 5.174891 6.188849 3.085208 1.352505 7 N 7.665848 5.319693 5.658216 4.506843 2.188586 8 N 2.551354 5.245485 7.415394 2.764064 4.375499 9 N 9.341985 12.661356 13.162485 9.004841 10.139838 10 C 7.255120 5.837273 6.174181 4.069216 2.084599 11 C 6.630303 4.013998 5.260135 3.820492 1.343540 12 C 4.117954 2.996431 5.825988 2.421317 1.449209 13 C 4.045219 2.869670 4.882134 1.407275 2.499330 14 C 2.847136 2.994439 5.875227 2.438869 3.849320 15 C 3.697726 3.804037 5.594868 2.960440 5.057133 16 C 1.734535 4.218263 7.165788 2.938629 4.278130 17 C 1.718370 6.332997 9.531382 4.986323 5.953874 18 C 2.540023 6.338341 8.789155 4.083023 5.355372 19 C 8.187360 11.551360 12.266434 7.976361 9.148575 20 C 3.984786 7.620189 9.489797 4.756264 6.054340 21 C 4.699642 8.700311 10.839436 6.072308 7.038854 22 C 6.072251 9.922815 11.637165 6.956678 7.940681 23 C 6.758155 10.190898 11.222990 6.760371 7.982939 24 C 6.291549 9.291978 9.926321 5.609510 7.129975 25 C 4.977347 7.977234 8.988287 4.475749 6.116451 26 C 5.273669 2.369966 3.620786 2.360646 3.012763 27 C 6.427590 3.618425 2.346101 2.654525 3.657218 28 C 7.590321 4.070281 1.346371 4.037357 4.668662 29 C 7.836049 3.613990 2.350091 4.948532 5.139285 30 C 6.924168 2.343784 3.605895 4.797234 4.700446 31 C 5.610807 1.356928 4.059894 3.683476 3.672292 32 H 8.043570 6.911474 6.816614 4.792588 3.126666 33 H 6.810128 3.412965 5.072934 4.313373 2.133313 34 H 4.118320 4.772391 5.745001 0.977321 3.240427 35 H 2.847628 2.278107 6.220817 3.355078 4.117233 36 H 2.453609 7.246243 10.609983 6.049188 6.882178 37 H 4.423345 8.706505 11.363622 6.572410 7.290248 38 H 6.768850 10.780698 12.682850 7.975970 8.785754 39 H 7.115211 9.734174 9.768849 5.796884 7.455362 40 H 4.919328 7.364929 7.983782 3.631679 5.625106 41 H 6.569764 4.507229 2.584536 2.261185 3.778259 42 H 8.867647 4.502956 2.590950 5.991512 6.106624 43 H 7.360456 2.554612 4.506179 5.763677 5.426609 44 H 4.183683 2.295774 6.144695 3.359310 2.073718 45 H 3.538514 3.824739 6.766941 2.721894 2.044207 46 H 4.193555 4.642383 5.468552 2.623268 5.181298 47 H 3.433486 4.388089 6.569947 3.939844 5.961137 48 H 4.592870 3.471915 4.882106 3.367048 5.264917 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446289 6.433065 0.000000 9 N 9.149681 11.238045 7.628202 0.000000 10 C 1.317537 1.358380 5.739682 9.921928 0.000000 11 C 2.200613 1.319532 5.666056 11.312294 2.087780 12 C 2.439961 3.603120 3.364701 10.017240 3.477301 13 C 3.301191 4.419308 2.967042 9.999655 4.296968 14 C 4.615596 5.900731 2.476407 10.045315 5.734073 15 C 5.743593 6.938579 3.180569 10.374820 6.788856 16 C 4.730075 6.442859 1.300684 8.885558 5.999754 17 C 6.069604 8.068481 2.302822 7.749393 7.381724 18 C 5.264925 7.383038 1.381667 6.857043 6.568163 19 C 8.225406 10.371427 6.488109 1.157412 9.082940 20 C 5.638415 7.871987 2.467404 5.383560 6.859864 21 C 6.542048 8.786801 3.729545 4.825831 7.718100 22 C 7.256089 9.501123 4.874460 3.505118 8.324611 23 C 7.174966 9.385381 5.086530 2.591370 8.152627 24 C 6.358919 8.532187 4.254283 3.505622 7.340930 25 C 5.538170 7.736810 2.876146 4.827002 6.653667 26 C 4.022527 4.375427 4.426659 11.337056 4.657470 27 C 4.394851 4.490079 5.188097 11.514250 4.783098 28 C 5.475411 5.062806 6.534028 12.829539 5.626622 29 C 6.165464 5.513485 7.204907 13.912955 6.296386 30 C 5.906844 5.416521 6.681886 13.776345 6.201174 31 C 4.902542 4.865350 5.356508 12.553127 5.429380 32 H 2.098305 2.151006 6.362255 9.626209 1.081065 33 H 3.229542 2.145963 6.159868 12.257979 3.146821 34 H 3.250983 5.040520 1.919406 8.150766 4.394060 35 H 5.092231 6.131473 3.316626 10.936889 6.147820 36 H 6.944563 8.963027 3.345285 7.701483 8.241141 37 H 6.912795 9.107687 4.065514 5.629621 8.111842 38 H 8.083695 10.306774 5.830601 3.487353 9.119279 39 H 6.614309 8.679236 4.894436 3.488308 7.477576 40 H 5.132535 7.229329 2.532387 5.639946 6.226908 41 H 4.190521 4.564307 4.939431 10.715980 4.592718 42 H 7.110782 6.237332 8.277523 14.915199 7.119292 43 H 6.700316 6.081461 7.437698 14.683027 6.966177 44 H 3.266166 3.955063 4.073601 10.944301 4.121106 45 H 2.527587 4.182786 2.756323 9.188840 3.751504 46 H 5.641504 6.970080 3.005503 9.657302 6.672231 47 H 6.642026 7.926297 3.474375 10.554391 7.748523 48 H 6.090395 6.952453 4.187069 11.338853 6.994736 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391209 1.551710 0.000000 14 C 4.799091 2.544395 1.563218 0.000000 15 C 5.897949 3.918817 2.562574 1.535153 0.000000 16 C 5.462753 2.976868 2.526381 1.506942 2.481669 17 C 7.239330 4.809232 4.825230 3.916771 4.664977 18 C 6.686726 4.391037 4.274911 3.672836 4.350951 19 C 10.358909 8.947564 8.922163 8.919691 9.277960 20 C 7.392119 5.362223 5.284756 4.937131 5.489372 21 C 8.368832 6.395420 6.521804 6.142932 6.775335 22 C 9.241307 7.469270 7.585907 7.340149 7.892916 23 C 9.242797 7.657932 7.619936 7.538551 7.942938 24 C 8.368299 6.821632 6.596021 6.599897 6.886221 25 C 7.400596 5.630719 5.344955 5.240322 5.575347 26 C 3.313262 2.515618 1.525463 2.537333 2.997962 27 C 3.739379 3.584014 2.536381 3.621030 3.662617 28 C 4.396830 4.719117 3.806072 4.763634 4.651816 29 C 4.696339 5.076621 4.348426 5.118538 5.091745 30 C 4.358703 4.386320 3.844262 4.417079 4.634075 31 C 3.668587 3.103781 2.557277 3.122685 3.614835 32 H 3.131498 4.464129 5.221920 6.638112 7.639209 33 H 1.080374 2.860539 3.598411 4.874903 5.922677 34 H 4.402961 2.664278 1.930553 2.481553 3.076697 35 H 4.909630 2.738047 2.163825 1.091717 2.153292 36 H 8.162199 5.770374 5.884767 4.952556 5.661489 37 H 8.609247 6.547662 6.810497 6.305245 7.047572 38 H 10.073074 8.327201 8.544902 8.268953 8.869977 39 H 8.618399 7.278163 6.937971 7.076277 7.229317 40 H 6.860574 5.149759 4.633872 4.619321 4.804913 41 H 4.035640 3.830587 2.733478 3.865113 3.816578 42 H 5.526364 6.123578 5.431235 6.168403 6.054535 43 H 4.998967 5.062659 4.689748 5.088639 5.344828 44 H 2.720011 1.089653 2.184922 2.812923 4.225007 45 H 3.297557 1.089277 2.176728 2.737810 4.183528 46 H 6.080233 4.222730 2.784163 2.169376 1.091283 47 H 6.848249 4.710693 3.511988 2.171191 1.091842 48 H 5.884071 4.244454 2.834366 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605416 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226148 0.000000 21 C 4.717553 3.027118 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320139 5.196310 4.265684 1.433958 2.792190 24 C 5.542436 4.933608 3.763201 2.452100 2.418957 25 C 4.161076 3.753900 2.487164 3.717338 1.398343 26 C 3.869690 6.254439 5.761816 10.288137 6.767205 27 C 4.877258 7.243171 6.561539 10.529922 7.377569 28 C 6.126792 8.530546 7.910205 11.865517 8.754881 29 C 6.576016 8.989350 8.553841 12.909691 9.549057 30 C 5.870178 8.219176 7.962880 12.722582 9.092999 31 C 4.531500 6.861742 6.611896 11.479016 7.764492 32 H 6.786241 7.985516 7.083691 8.881506 7.164898 33 H 5.739792 7.647131 7.230571 11.274425 8.085682 34 H 2.440167 4.189448 3.174848 7.094360 3.780344 35 H 2.120360 4.267171 4.332011 9.797898 5.703131 36 H 3.489465 1.079296 2.205162 6.597054 2.932793 37 H 4.820201 2.742017 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644114 2.673000 3.401445 39 H 6.184528 5.870671 4.631904 2.673275 3.401508 40 H 3.784647 4.022178 2.686877 4.590108 2.148096 41 H 4.899686 7.145389 6.290319 9.774563 6.920003 42 H 7.639165 10.054615 9.629361 13.927632 10.618847 43 H 6.510983 8.775597 8.659552 13.611220 9.864639 44 H 3.387401 5.160526 5.010286 9.858594 6.122771 45 H 2.569727 3.956289 3.547290 8.105656 4.479175 46 H 2.769318 4.791352 4.198122 8.597392 5.102142 47 H 2.685117 4.464717 4.392227 9.448133 5.588227 48 H 3.436937 5.698732 5.407184 10.257761 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031689 9.070652 9.025600 7.924994 6.718392 27 C 8.702121 9.608990 9.365628 8.151573 7.069285 28 C 10.082223 10.990393 10.724514 9.489498 8.430277 29 C 10.838919 11.846043 11.706394 10.526752 9.387001 30 C 10.316539 11.422576 11.444983 10.360284 9.132841 31 C 8.963044 10.091863 10.173765 9.140335 7.882239 32 H 7.933199 8.371768 8.094798 7.336738 6.840957 33 H 9.088287 10.046508 10.107277 9.217189 8.168656 34 H 5.104778 5.995522 5.839048 4.726580 3.538828 35 H 6.797034 8.065435 8.393814 7.543028 6.170837 36 H 2.929244 4.246307 5.260329 5.271303 4.275246 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263467 9.056090 8.681120 7.414152 6.432764 42 H 11.915627 12.912009 12.743970 11.543896 10.425602 43 H 11.040887 12.199005 12.304977 11.266947 10.007013 44 H 7.076637 8.228833 8.539775 7.771829 6.543363 45 H 5.409885 6.503005 6.797824 6.086152 4.904891 46 H 6.455253 7.444987 7.325336 6.172331 4.940650 47 H 6.782662 7.941589 8.097412 7.135869 5.821787 48 H 7.837330 8.942422 8.944948 7.838036 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625817 5.612850 6.429506 7.189264 7.200341 33 H 3.166051 3.689834 4.094495 4.083597 3.606100 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762724 4.037446 4.989194 5.046318 4.094280 36 H 7.308995 8.318832 9.600984 10.029785 9.215797 37 H 8.331445 9.142362 10.508239 11.151026 10.504487 38 H 10.045939 10.630033 12.013189 12.838809 12.368857 39 H 8.148926 8.191540 9.476916 10.606734 10.581653 40 H 5.904819 6.139063 7.477990 8.484395 8.322675 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740087 3.988220 4.920631 4.975777 4.040431 45 H 3.461014 4.488535 5.708028 6.129242 5.423525 46 H 3.319643 3.649047 4.727767 5.433476 5.217286 47 H 4.007834 4.724246 5.633802 5.956958 5.404928 48 H 2.671942 3.194754 3.927312 4.236440 3.850223 31 32 33 34 35 31 C 0.000000 32 H 6.466168 0.000000 33 H 3.108854 4.161423 0.000000 34 H 4.434559 5.024659 4.982100 0.000000 35 H 2.827980 7.126651 4.779800 3.483582 0.000000 36 H 7.861026 8.796517 8.574223 5.230113 5.211526 37 H 9.129071 8.394330 9.261586 5.632556 6.806443 38 H 11.022713 9.124494 10.880955 7.017726 8.931506 39 H 9.437525 7.383204 9.494000 5.012681 8.081801 40 H 7.130653 6.480293 7.591223 2.756582 5.632982 41 H 3.363420 5.278901 4.253270 3.182829 4.521324 42 H 3.383811 7.967530 4.847941 6.933365 6.052484 43 H 2.132504 7.986082 4.102998 6.554082 4.562786 44 H 2.800211 5.158836 2.677561 3.644836 2.561075 45 H 4.099032 4.602619 3.783848 2.559400 3.028859 46 H 4.242174 7.415405 6.259525 2.653502 3.060121 47 H 4.428740 8.596349 6.840293 3.881573 2.514091 48 H 3.069383 7.887879 5.750517 3.754520 2.473942 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282708 4.951729 4.298252 0.000000 40 H 4.744392 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814978 10.099495 7.351493 5.456578 42 H 11.091050 12.233279 13.909966 11.582865 9.502736 43 H 9.723364 11.145026 13.113418 11.541142 9.239218 44 H 6.056182 7.087207 9.032646 8.286719 6.107767 45 H 4.864753 5.513155 7.318820 6.656007 4.598767 46 H 5.798895 6.885415 8.468940 6.399615 4.061914 47 H 5.351673 6.963035 8.869682 7.555575 5.164569 48 H 6.691892 8.110846 9.929632 8.105686 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.479000 5.974891 4.514113 0.000000 45 H 4.571363 7.187006 6.069621 1.770110 0.000000 46 H 3.490848 6.387176 6.050637 4.763286 4.411680 47 H 4.893533 6.870047 5.983106 4.908916 4.829184 48 H 3.557972 5.131486 4.544779 4.417732 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298970 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493549125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000039 -0.000007 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000042 0.000018 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2205 1118. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 0.000000091 0.000000546 0.000000168 2 9 0.000000372 0.000001056 0.000000663 3 9 -0.000000401 0.000000428 -0.000000053 4 8 -0.000000182 -0.000000174 -0.000000028 5 7 0.000000970 -0.000000094 0.000000466 6 7 0.000000531 -0.000000541 -0.000000040 7 7 0.000001104 -0.000000373 0.000000361 8 7 -0.000000110 0.000000094 -0.000000171 9 7 -0.000000398 -0.000002200 -0.000001086 10 6 0.000000975 -0.000000916 0.000000559 11 6 0.000000692 -0.000000280 0.000000540 12 6 0.000000534 0.000000224 0.000000391 13 6 0.000000136 0.000000332 0.000000138 14 6 -0.000000175 0.000000548 0.000000195 15 6 -0.000000718 0.000000822 -0.000000097 16 6 -0.000000484 0.000000544 -0.000000060 17 6 -0.000000093 0.000000404 0.000000101 18 6 -0.000000287 -0.000000126 -0.000000027 19 6 -0.000000675 -0.000001596 -0.000001173 20 6 -0.000000183 -0.000000486 -0.000000307 21 6 -0.000000091 -0.000000694 -0.000000242 22 6 0.000000074 -0.000001105 -0.000000552 23 6 -0.000000340 -0.000001377 -0.000000732 24 6 -0.000000524 -0.000001296 -0.000000599 25 6 -0.000000309 -0.000000799 -0.000000589 26 6 -0.000000018 0.000000521 0.000000228 27 6 -0.000000206 0.000000404 0.000000056 28 6 -0.000000088 0.000000540 0.000000095 29 6 -0.000000077 0.000000970 0.000000328 30 6 0.000000127 0.000001135 0.000000547 31 6 0.000000140 0.000000910 0.000000562 32 1 0.000001053 -0.000001106 0.000000187 33 1 0.000000964 0.000000210 0.000000667 34 1 -0.000000100 0.000000030 -0.000000220 35 1 0.000000064 0.000001085 0.000000434 36 1 0.000000004 0.000000283 0.000000084 37 1 0.000000097 -0.000000418 -0.000000162 38 1 -0.000000012 -0.000001159 -0.000000537 39 1 -0.000000714 -0.000001438 -0.000000967 40 1 -0.000000593 -0.000000703 -0.000000610 41 1 -0.000000286 0.000000110 -0.000000157 42 1 -0.000000065 0.000001115 0.000000396 43 1 0.000000269 0.000001428 0.000000734 44 1 0.000000685 0.000000462 0.000000585 45 1 0.000000491 0.000000038 0.000000299 46 1 -0.000000800 0.000000569 -0.000000317 47 1 -0.000000770 0.000001049 -0.000000047 48 1 -0.000000675 0.000001024 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000632 RMS 0.000000135 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= -7.23D-11 DEPred=-2.65D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.80777647D-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= 2.87415802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.693996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926438 6.673791 2 9 0 -1.988854 10.819392 2.821670 3 9 0 2.368156 9.375495 -0.054390 4 8 0 1.084420 8.418273 4.470435 5 7 0 1.125773 11.197756 5.089112 6 7 0 2.143732 10.918689 5.934778 7 7 0 2.701423 12.623952 4.566429 8 7 0 -0.492434 7.381492 6.490001 9 7 0 3.769466 4.254662 11.989873 10 6 0 3.060350 11.797191 5.582713 11 6 0 1.479440 12.213724 4.284234 12 6 0 -0.101783 10.427959 5.116086 13 6 0 -0.055048 9.191343 4.179923 14 6 0 -1.351267 8.339405 4.374014 15 6 0 -1.369223 7.118131 3.444034 16 6 0 -1.478481 7.879635 5.803456 17 6 0 -2.193900 7.228576 8.034223 18 6 0 -0.874596 7.012628 7.765499 19 6 0 2.985452 4.722413 11.278442 20 6 0 0.120967 6.429658 8.682222 21 6 0 -0.114459 6.371255 10.060158 22 6 0 0.818254 5.809948 10.914102 23 6 0 2.013890 5.301708 10.397125 24 6 0 2.264358 5.361635 9.023623 25 6 0 1.322385 5.922120 8.177876 26 6 0 0.070073 9.649267 2.730204 27 6 0 1.179242 9.294628 1.966534 28 6 0 1.283835 9.733956 0.658680 29 6 0 0.321194 10.524509 0.058040 30 6 0 -0.790607 10.885542 0.808426 31 6 0 -0.892531 10.445718 2.114777 32 1 0 4.019141 11.848629 6.079479 33 1 0 0.823859 12.619188 3.527254 34 1 0 0.912126 7.972862 5.323125 35 1 0 -2.207680 8.975040 4.140843 36 1 0 -2.744168 7.002764 8.934830 37 1 0 -1.027518 6.782046 10.475307 38 1 0 0.628940 5.770789 11.980356 39 1 0 3.191576 4.967375 8.624407 40 1 0 1.511085 5.963196 7.112413 41 1 0 1.954127 8.677052 2.399298 42 1 0 0.441632 10.846941 -0.968923 43 1 0 -1.578962 11.502567 0.394469 44 1 0 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6.332986 9.531384 4.986316 5.953848 18 C 2.540022 6.338333 8.789154 4.083017 5.355355 19 C 8.187359 11.551357 12.266429 7.976356 9.148567 20 C 3.984786 7.620183 9.489795 4.756258 6.054324 21 C 4.699644 8.700286 10.839414 6.072281 7.038792 22 C 6.072253 9.922793 11.637144 6.956654 7.940627 23 C 6.758154 10.190894 11.222986 6.760366 7.982928 24 C 6.291546 9.291993 9.926337 5.609528 7.130012 25 C 4.977344 7.977250 8.988306 4.475771 6.116491 26 C 5.273665 2.369966 3.620787 2.360646 3.012767 27 C 6.427591 3.618424 2.346101 2.654526 3.657218 28 C 7.590322 4.070281 1.346371 4.037358 4.668663 29 C 7.836048 3.613990 2.350091 4.948533 5.139289 30 C 6.924164 2.343784 3.605895 4.797234 4.700452 31 C 5.610802 1.356928 4.059894 3.683476 3.672299 32 H 8.043540 6.911487 6.816634 4.792594 3.126667 33 H 6.810117 3.412985 5.072926 4.313372 2.133313 34 H 4.118315 4.772389 5.745003 0.977321 3.240424 35 H 2.847627 2.278099 6.220822 3.355078 4.117231 36 H 2.453611 7.246231 10.609985 6.049180 6.882147 37 H 4.423350 8.706462 11.363586 6.572367 7.290148 38 H 6.768853 10.780666 12.682818 7.975935 8.785674 39 H 7.115207 9.734203 9.768882 5.796920 7.455435 40 H 4.919321 7.364963 7.983822 3.631734 5.625196 41 H 6.569767 4.507229 2.584536 2.261187 3.778256 42 H 8.867647 4.502956 2.590950 5.991513 6.106628 43 H 7.360451 2.554612 4.506179 5.763677 5.426617 44 H 4.183671 2.295773 6.144687 3.359310 2.073718 45 H 3.538489 3.824735 6.766940 2.721897 2.044206 46 H 4.193569 4.642372 5.468558 2.623274 5.181301 47 H 3.433501 4.388078 6.569960 3.939848 5.961138 48 H 4.592878 3.471900 4.882121 3.367055 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433059 0.000000 9 N 9.149669 11.238028 7.628201 0.000000 10 C 1.317537 1.358380 5.739672 9.921909 0.000000 11 C 2.200613 1.319532 5.666053 11.312284 2.087780 12 C 2.439961 3.603120 3.364701 10.017241 3.477301 13 C 3.301193 4.419313 2.967040 9.999653 4.296972 14 C 4.615594 5.900735 2.476406 10.045314 5.734074 15 C 5.743596 6.938587 3.180571 10.374822 6.788863 16 C 4.730065 6.442855 1.300684 8.885558 5.999746 17 C 6.069568 8.068449 2.302822 7.749391 7.381686 18 C 5.264898 7.383016 1.381667 6.857042 6.568135 19 C 8.225392 10.371408 6.488109 1.157412 9.082919 20 C 5.638389 7.871963 2.467405 5.383559 6.859835 21 C 6.541967 8.786721 3.729539 4.825830 7.718011 22 C 7.256017 9.501049 4.874456 3.505117 8.324528 23 C 7.174948 9.385360 5.086530 2.591370 8.152603 24 C 6.358959 8.532225 4.254288 3.505621 7.340970 25 C 5.538213 7.736850 2.876154 4.827001 6.653709 26 C 4.022535 4.375440 4.426657 11.337052 4.657482 27 C 4.394858 4.490088 5.188096 11.514245 4.783110 28 C 5.475420 5.062819 6.534028 12.829534 5.626637 29 C 6.165474 5.513504 7.204906 13.912951 6.296405 30 C 5.906854 5.416542 6.681883 13.776342 6.201192 31 C 4.902551 4.865369 5.356505 12.553124 5.429395 32 H 2.098306 2.151006 6.362244 9.626185 1.081066 33 H 3.229541 2.145963 6.159867 12.257970 3.146822 34 H 3.250980 5.040518 1.919403 8.150763 4.394058 35 H 5.092226 6.131475 3.316626 10.936888 6.147818 36 H 6.944519 8.962988 3.345285 7.701479 8.241095 37 H 6.912673 9.107564 4.065503 5.629621 8.111709 38 H 8.083593 10.306665 5.830595 3.487353 9.119161 39 H 6.614395 8.679321 4.894444 3.488307 7.477667 40 H 5.132639 7.229427 2.532400 5.639946 6.227014 41 H 4.190526 4.564311 4.939432 10.715975 4.592726 42 H 7.110794 6.237351 8.277522 14.915195 7.119312 43 H 6.700327 6.081484 7.437695 14.683024 6.966197 44 H 3.266165 3.955062 4.073605 10.944307 4.121105 45 H 2.527584 4.182784 2.756324 9.188847 3.751502 46 H 5.641510 6.970089 3.005508 9.657308 6.672240 47 H 6.642027 7.926304 3.474376 10.554392 7.748527 48 H 6.090402 6.952466 4.187071 11.338857 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799095 2.544394 1.563219 0.000000 15 C 5.897955 3.918816 2.562575 1.535152 0.000000 16 C 5.462752 2.976866 2.526380 1.506942 2.481672 17 C 7.239305 4.809213 4.825223 3.916771 4.664989 18 C 6.686710 4.391027 4.274905 3.672835 4.350959 19 C 10.358897 8.947564 8.922161 8.919690 9.277963 20 C 7.392102 5.362216 5.284751 4.937131 5.489378 21 C 8.368766 6.395378 6.521778 6.142925 6.775348 22 C 9.241248 7.469236 7.585885 7.340144 7.892927 23 C 9.242783 7.657931 7.619933 7.538551 7.942942 24 C 8.368335 6.821665 6.596040 6.599902 6.886218 25 C 7.400635 5.630755 5.344977 5.240329 5.575343 26 C 3.313271 2.515617 1.525462 2.537334 2.997962 27 C 3.739382 3.584012 2.536381 3.621034 3.662624 28 C 4.396834 4.719114 3.806072 4.763638 4.651822 29 C 4.696349 5.076619 4.348426 5.118539 5.091746 30 C 4.358717 4.386318 3.844261 4.417078 4.634071 31 C 3.668601 3.103780 2.557276 3.122683 3.614829 32 H 3.131499 4.464129 5.221926 6.638114 7.639218 33 H 1.080373 2.860539 3.598413 4.874908 5.922682 34 H 4.402960 2.664279 1.930553 2.481555 3.076702 35 H 4.909632 2.738042 2.163825 1.091717 2.153291 36 H 8.162170 5.770353 5.884759 4.952557 5.661503 37 H 8.609143 6.547589 6.810453 6.305232 7.047589 38 H 10.072986 8.327148 8.544869 8.268944 8.869993 39 H 8.618474 7.278222 6.938005 7.076287 7.229308 40 H 6.860663 5.149833 4.633919 4.619335 4.804899 41 H 4.035636 3.830584 2.733479 3.865119 3.816591 42 H 5.526373 6.123575 5.431235 6.168404 6.054537 43 H 4.998983 5.062657 4.689747 5.088636 5.344821 44 H 2.720011 1.089653 2.184922 2.812923 4.225006 45 H 3.297556 1.089277 2.176728 2.737805 4.183526 46 H 6.080238 4.222732 2.784164 2.169377 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244453 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717550 3.027125 2.500925 3.716496 1.399122 22 C 5.973048 4.402190 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433958 2.792189 24 C 5.542440 4.933603 3.763201 2.452099 2.418956 25 C 4.161080 3.753894 2.487164 3.717337 1.398344 26 C 3.869689 6.254434 5.761811 10.288134 6.767201 27 C 4.877260 7.243170 6.561537 10.529918 7.377565 28 C 6.126794 8.530545 7.910203 11.865513 8.754877 29 C 6.576016 8.989348 8.553838 12.909687 9.549054 30 C 5.870176 8.219171 7.962875 12.722578 9.092994 31 C 4.531498 6.861735 6.611890 11.479013 7.764487 32 H 6.786233 7.985474 7.083659 8.881479 7.164865 33 H 5.739793 7.647113 7.230560 11.274416 8.085670 34 H 2.440166 4.189441 3.174841 7.094357 3.780337 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820194 2.742029 2.723897 4.581599 2.158321 38 H 6.858757 5.066116 4.644115 2.672999 3.401445 39 H 6.184534 5.870664 4.631904 2.673274 3.401507 40 H 3.784655 4.022168 2.686875 4.590108 2.148096 41 H 4.899690 7.145390 6.290318 9.774559 6.920000 42 H 7.639166 10.054613 9.629358 13.927628 10.618843 43 H 6.510980 8.775590 8.659547 13.611216 9.864635 44 H 3.387402 5.160514 5.010282 9.858599 6.122769 45 H 2.569721 3.956263 3.547278 8.105661 4.479169 46 H 2.769324 4.791369 4.198134 8.597399 5.102153 47 H 2.685119 4.464734 4.392237 9.448135 5.588235 48 H 3.436939 5.698742 5.407191 10.257766 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031665 9.070630 9.025596 7.925011 6.718411 27 C 8.702098 9.608968 9.365624 8.151589 7.069305 28 C 10.082200 10.990372 10.724510 9.489514 8.430296 29 C 10.838896 11.846022 11.706390 10.526768 9.387018 30 C 10.316516 11.422555 11.444979 10.360300 9.132857 31 C 8.963020 10.091842 10.173761 9.140350 7.882256 32 H 7.933100 8.371674 8.094769 7.336780 6.840999 33 H 9.088231 10.046457 10.107266 9.217223 8.168693 34 H 5.104753 5.995501 5.839043 4.726597 3.538850 35 H 6.797026 8.065427 8.393813 7.543034 6.170844 36 H 2.929256 4.246314 5.260325 5.271292 4.275234 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263445 9.056068 8.681116 7.414170 6.432785 42 H 11.915604 12.911988 12.743966 11.543912 10.425619 43 H 11.040863 12.198984 12.304973 11.266962 10.007029 44 H 7.076603 8.228805 8.539778 7.771863 6.543400 45 H 5.409840 6.502972 6.797826 6.086191 4.904934 46 H 6.455273 7.445005 7.325343 6.172328 4.940647 47 H 6.782686 7.941609 8.097416 7.135856 5.821772 48 H 7.837340 8.942432 8.944952 7.838036 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625831 5.612866 6.429526 7.189286 7.200362 33 H 3.166056 3.689830 4.094492 4.083601 3.606113 34 H 3.200411 3.617336 4.999666 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046319 4.094278 36 H 7.308989 8.318830 9.600983 10.029782 9.215791 37 H 8.331404 9.142323 10.508201 11.150987 10.504446 38 H 10.045907 10.630000 12.013156 12.838776 12.368825 39 H 8.148958 8.191573 9.476949 10.606766 10.581684 40 H 5.904862 6.139106 7.478030 8.484433 8.322711 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144094 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920623 4.975769 4.040424 45 H 3.461013 4.488535 5.708027 6.129239 5.423522 46 H 3.319640 3.649051 4.727769 5.433473 5.217279 47 H 4.007835 4.724255 5.633811 5.956961 5.404926 48 H 2.671944 3.194766 3.927322 4.236443 3.850218 31 32 33 34 35 31 C 0.000000 32 H 6.466185 0.000000 33 H 3.108868 4.161424 0.000000 34 H 4.434558 5.024658 4.982098 0.000000 35 H 2.827977 7.126649 4.779805 3.483582 0.000000 36 H 7.861019 8.796465 8.574201 5.230105 5.211526 37 H 9.129030 8.394185 9.261494 5.632517 6.806426 38 H 11.022681 9.124360 10.880878 7.017695 8.931495 39 H 9.437556 7.383304 9.494067 5.012714 8.081813 40 H 7.130690 6.480403 7.591303 2.756639 5.632997 41 H 3.363420 5.278913 4.253261 3.182831 4.521329 42 H 3.383811 7.967555 4.847944 6.933366 6.052485 43 H 2.132504 7.986104 4.103015 6.554081 4.562783 44 H 2.800206 5.158835 2.677561 3.644838 2.561071 45 H 4.099029 4.602617 3.783848 2.559403 3.028850 46 H 4.242167 7.415416 6.259528 2.653510 3.060122 47 H 4.428736 8.596354 6.840300 3.881577 2.514092 48 H 3.069376 7.887894 5.750524 3.754527 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317040 0.000000 38 H 4.708594 2.455946 0.000000 39 H 6.282693 4.951729 4.298252 0.000000 40 H 4.744374 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814941 10.099463 7.351528 5.456625 42 H 11.091048 12.233241 13.909933 11.582896 9.502773 43 H 9.723358 11.144985 13.113385 11.541171 9.239252 44 H 6.056167 7.087142 9.032600 8.286776 6.107836 45 H 4.864724 5.513075 7.318767 6.656072 4.598848 46 H 5.798915 6.885441 8.468963 6.399605 4.061896 47 H 5.351694 6.963072 8.869711 7.555549 5.164533 48 H 6.691904 8.110858 9.929644 8.105682 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524179 0.000000 44 H 4.478994 5.974882 4.514108 0.000000 45 H 4.571365 7.187003 6.069617 1.770110 0.000000 46 H 3.490858 6.387173 6.050628 4.763286 4.411683 47 H 4.893546 6.870050 5.983100 4.908915 4.829181 48 H 3.557990 5.131488 4.544770 4.417728 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495591231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000046 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2367 79. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 -0.000000207 0.000000734 0.000000343 2 9 0.000000197 0.000001219 0.000000633 3 9 -0.000000405 0.000000407 -0.000000066 4 8 -0.000000168 0.000000103 -0.000000350 5 7 0.000000427 -0.000000366 0.000000509 6 7 0.000000929 -0.000000704 0.000000409 7 7 0.000001044 -0.000000671 0.000000572 8 7 -0.000000314 0.000000069 -0.000000332 9 7 -0.000000501 -0.000002124 -0.000001146 10 6 0.000000855 -0.000000527 -0.000000007 11 6 0.000001060 0.000000009 0.000000387 12 6 0.000000678 0.000000388 0.000000362 13 6 -0.000000152 0.000000022 0.000000227 14 6 -0.000000099 0.000000745 0.000000002 15 6 -0.000000747 0.000000774 -0.000000079 16 6 0.000000315 0.000000401 0.000000328 17 6 -0.000000033 0.000000217 0.000000101 18 6 -0.000000121 -0.000000000 -0.000000058 19 6 -0.000000363 -0.000001788 -0.000000983 20 6 -0.000000278 -0.000000550 -0.000000415 21 6 -0.000000056 -0.000000660 -0.000000332 22 6 -0.000000354 -0.000001040 -0.000000584 23 6 -0.000000213 -0.000001429 -0.000000692 24 6 -0.000000528 -0.000001129 -0.000000863 25 6 -0.000000552 -0.000000721 -0.000000546 26 6 0.000000270 0.000000593 0.000000203 27 6 -0.000000254 0.000000362 0.000000134 28 6 -0.000000286 0.000000614 0.000000036 29 6 0.000000029 0.000000942 0.000000436 30 6 0.000000080 0.000001128 0.000000548 31 6 0.000000304 0.000000934 0.000000305 32 1 0.000000937 -0.000001220 0.000000171 33 1 0.000000948 0.000000217 0.000000686 34 1 -0.000000165 -0.000000215 0.000000022 35 1 0.000000019 0.000000934 0.000000427 36 1 -0.000000091 0.000000233 0.000000092 37 1 0.000000051 -0.000000518 -0.000000142 38 1 -0.000000076 -0.000001267 -0.000000513 39 1 -0.000000618 -0.000001332 -0.000000961 40 1 -0.000000479 -0.000000582 -0.000000619 41 1 -0.000000306 0.000000069 -0.000000115 42 1 -0.000000057 0.000001096 0.000000387 43 1 0.000000257 0.000001447 0.000000741 44 1 0.000000656 0.000000456 0.000000613 45 1 0.000000506 0.000000045 0.000000393 46 1 -0.000000745 0.000000602 -0.000000230 47 1 -0.000000744 0.000001071 -0.000000051 48 1 -0.000000654 0.000001013 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000078 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= 5.28D-11 DEPred=-6.69D-11 R=-7.88D-01 Trust test=-7.88D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.77757191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415802D-03 Quartic linear search produced a step of -0.78565. Iteration 1 RMS(Cart)= 0.00003289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 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0.00000 -0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 -0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.12677 D102 0.01497 -0.00000 -0.00000 0.00000 -0.00000 0.01496 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 -0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 -0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D114 0.00053 0.00000 -0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000033 0.000004 NO Predicted change in Energy=-1.197052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978123 7.926464 6.673805 2 9 0 -1.988848 10.819397 2.821669 3 9 0 2.368156 9.375477 -0.054387 4 8 0 1.084420 8.418272 4.470439 5 7 0 1.125776 11.197763 5.089101 6 7 0 2.143744 10.918701 5.934758 7 7 0 2.701421 12.623957 4.566393 8 7 0 -0.492437 7.381495 6.490008 9 7 0 3.769462 4.254642 11.989866 10 6 0 3.060358 11.797201 5.582678 11 6 0 1.479434 12.213726 4.284213 12 6 0 -0.101777 10.427962 5.116087 13 6 0 -0.055047 9.191344 4.179926 14 6 0 -1.351268 8.339410 4.374022 15 6 0 -1.369227 7.118132 3.444048 16 6 0 -1.478481 7.879647 5.803465 17 6 0 -2.193899 7.228598 8.034236 18 6 0 -0.874598 7.012636 7.765507 19 6 0 2.985449 4.722397 11.278437 20 6 0 0.120963 6.429658 8.682228 21 6 0 -0.114487 6.371195 10.060156 22 6 0 0.818226 5.809884 10.914096 23 6 0 2.013886 5.301697 10.397124 24 6 0 2.264378 5.361683 9.023629 25 6 0 1.322405 5.922174 8.177885 26 6 0 0.070075 9.649265 2.730206 27 6 0 1.179242 9.294619 1.966537 28 6 0 1.283836 9.733943 0.658682 29 6 0 0.321198 10.524500 0.058041 30 6 0 -0.790601 10.885538 0.808426 31 6 0 -0.892527 10.445717 2.114777 32 1 0 4.019154 11.848642 6.079434 33 1 0 0.823845 12.619187 3.527238 34 1 0 0.912126 7.972861 5.323129 35 1 0 -2.207680 8.975046 4.140849 36 1 0 -2.744168 7.002795 8.934845 37 1 0 -1.027567 6.781943 10.475305 38 1 0 0.628892 5.770678 11.980345 39 1 0 3.191615 4.967466 8.624415 40 1 0 1.511125 5.963295 7.112428 41 1 0 1.954125 8.677041 2.399302 42 1 0 0.441638 10.846930 -0.968923 43 1 0 -1.578954 11.502565 0.394467 44 1 0 -0.929820 11.080967 4.841728 45 1 0 -0.239743 10.104711 6.147105 46 1 0 -0.487252 6.499163 3.616948 47 1 0 -2.260346 6.514493 3.627477 48 1 0 -1.377460 7.428130 2.397812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917995 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647683 4.234244 4.799820 0.000000 5 N 5.482214 3.871084 5.596401 2.847811 0.000000 6 N 5.977725 5.174891 6.188842 3.085214 1.352505 7 N 7.665823 5.319692 5.658206 4.506848 2.188586 8 N 2.551354 5.245486 7.415393 2.764063 4.375506 9 N 9.341985 12.661358 13.162471 9.004835 10.139851 10 C 7.255096 5.837273 6.174172 4.069222 2.084599 11 C 6.630278 4.013997 5.260127 3.820496 1.343540 12 C 4.117930 2.996434 5.825985 2.421318 1.449209 13 C 4.045210 2.869669 4.882134 1.407275 2.499332 14 C 2.847137 2.994435 5.875232 2.438871 3.849320 15 C 3.697740 3.804030 5.594880 2.960444 5.057137 16 C 1.734535 4.218259 7.165791 2.938628 4.278126 17 C 1.718370 6.332987 9.531383 4.986316 5.953850 18 C 2.540023 6.338337 8.789154 4.083019 5.355365 19 C 8.187360 11.551361 12.266422 7.976355 9.148586 20 C 3.984787 7.620187 9.489793 4.756259 6.054340 21 C 4.699643 8.700311 10.839429 6.072301 7.038849 22 C 6.072252 9.922815 11.637155 6.956671 7.940680 23 C 6.758155 10.190898 11.222980 6.760366 7.982947 24 C 6.291549 9.291979 9.926313 5.609507 7.129989 25 C 4.977347 7.977233 8.988282 4.475746 6.116461 26 C 5.273664 2.369966 3.620786 2.360646 3.012762 27 C 6.427590 3.618425 2.346101 2.654524 3.657216 28 C 7.590322 4.070281 1.346371 4.037356 4.668658 29 C 7.836049 3.613990 2.350091 4.948531 5.139280 30 C 6.924164 2.343784 3.605894 4.797233 4.700443 31 C 5.610801 1.356928 4.059894 3.683476 3.672291 32 H 8.043547 6.911474 6.816606 4.792596 3.126666 33 H 6.810103 3.412963 5.072928 4.313376 2.133313 34 H 4.118315 4.772391 5.745000 0.977321 3.240433 35 H 2.847626 2.278102 6.220822 3.355078 4.117229 36 H 2.453609 7.246231 10.609984 6.049180 6.882148 37 H 4.423347 8.706505 11.363616 6.572403 7.290236 38 H 6.768851 10.780699 12.682839 7.975961 8.785750 39 H 7.115211 9.734175 9.768841 5.796883 7.455384 40 H 4.919326 7.364927 7.983779 3.631679 5.625123 41 H 6.569765 4.507230 2.584536 2.261184 3.778256 42 H 8.867648 4.502956 2.590950 5.991511 6.106619 43 H 7.360452 2.554612 4.506179 5.763676 5.426606 44 H 4.183652 2.295779 6.144696 3.359310 2.073718 45 H 3.538488 3.824744 6.766936 2.721892 2.044206 46 H 4.193567 4.642379 5.468568 2.623276 5.181307 47 H 3.433508 4.388078 6.569961 3.939850 5.961139 48 H 4.592884 3.471907 4.882118 3.367049 5.264918 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446300 6.433073 0.000000 9 N 9.149698 11.238064 7.628200 0.000000 10 C 1.317537 1.358380 5.739692 9.921949 0.000000 11 C 2.200613 1.319532 5.666062 11.312309 2.087780 12 C 2.439961 3.603120 3.364704 10.017245 3.477301 13 C 3.301194 4.419310 2.967042 9.999653 4.296970 14 C 4.615598 5.900732 2.476406 10.045312 5.734075 15 C 5.743599 6.938584 3.180565 10.374812 6.788863 16 C 4.730074 6.442856 1.300684 8.885557 5.999753 17 C 6.069581 8.068456 2.302822 7.749393 7.381699 18 C 5.264919 7.383032 1.381667 6.857042 6.568157 19 C 8.225421 10.371444 6.488108 1.157412 9.082958 20 C 5.638416 7.871988 2.467404 5.383559 6.859866 21 C 6.542043 8.786797 3.729546 4.825831 7.718095 22 C 7.256089 9.501124 4.874460 3.505118 8.324611 23 C 7.174978 9.385393 5.086529 2.591370 8.152641 24 C 6.358940 8.532208 4.254281 3.505622 7.340954 25 C 5.538186 7.736824 2.876144 4.827002 6.653685 26 C 4.022527 4.375426 4.426659 11.337051 4.657469 27 C 4.394848 4.490075 5.188096 11.514241 4.783095 28 C 5.475406 5.062798 6.534028 12.829529 5.626615 29 C 6.165458 5.513476 7.204907 13.912947 6.296379 30 C 5.906840 5.416515 6.681885 13.776341 6.201169 31 C 4.902541 4.865347 5.356507 12.553125 5.429378 32 H 2.098305 2.151006 6.362266 9.626234 1.081066 33 H 3.229541 2.145963 6.159872 12.257991 3.146822 34 H 3.250991 5.040527 1.919406 8.150761 4.394068 35 H 5.092229 6.131468 3.316626 10.936888 6.147817 36 H 6.944532 8.962994 3.345285 7.701485 8.241108 37 H 6.912781 9.107673 4.065516 5.629621 8.111827 38 H 8.083690 10.306769 5.830602 3.487353 9.119274 39 H 6.614340 8.679268 4.894433 3.488307 7.477611 40 H 5.132559 7.229351 2.532382 5.639946 6.226935 41 H 4.190518 4.564305 4.939431 10.715969 4.592715 42 H 7.110776 6.237321 8.277523 14.915190 7.119284 43 H 6.700313 6.081455 7.437697 14.683024 6.966173 44 H 3.266165 3.955064 4.073601 10.944306 4.121106 45 H 2.527584 4.182786 2.756328 9.188846 3.751502 46 H 5.641516 6.970092 3.005496 9.657289 6.672244 47 H 6.642033 7.926300 3.474374 10.554385 7.748529 48 H 6.090399 6.952455 4.187064 11.338842 6.994740 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391209 1.551710 0.000000 14 C 4.799090 2.544394 1.563219 0.000000 15 C 5.897951 3.918817 2.562576 1.535153 0.000000 16 C 5.462749 2.976863 2.526379 1.506942 2.481671 17 C 7.239306 4.809209 4.825221 3.916771 4.664988 18 C 6.686719 4.391028 4.274906 3.672835 4.350954 19 C 10.358921 8.947569 8.922161 8.919688 9.277953 20 C 7.392119 5.362220 5.284752 4.937130 5.489371 21 C 8.368827 6.395415 6.521800 6.142932 6.775336 22 C 9.241306 7.469268 7.585903 7.340149 7.892914 23 C 9.242806 7.657935 7.619934 7.538549 7.942932 24 C 8.368314 6.821638 6.596021 6.599893 6.886213 25 C 7.400606 5.630722 5.344954 5.240318 5.575341 26 C 3.313260 2.515617 1.525462 2.537335 2.997966 27 C 3.739375 3.584012 2.536381 3.621034 3.662626 28 C 4.396823 4.719115 3.806072 4.763638 4.651825 29 C 4.696331 5.076619 4.348426 5.118540 5.091751 30 C 4.358697 4.386320 3.844262 4.417079 4.634076 31 C 3.668584 3.103782 2.557277 3.122685 3.614834 32 H 3.131499 4.464128 5.221923 6.638115 7.639218 33 H 1.080374 2.860539 3.598411 4.874900 5.922677 34 H 4.402967 2.664279 1.930554 2.481555 3.076700 35 H 4.909624 2.738044 2.163825 1.091717 2.153292 36 H 8.162168 5.770347 5.884757 4.952557 5.661503 37 H 8.609236 6.547653 6.810492 6.305247 7.047577 38 H 10.073070 8.327197 8.544897 8.268953 8.869977 39 H 8.618422 7.278174 6.937971 7.076273 7.229305 40 H 6.860590 5.149765 4.633871 4.619316 4.804903 41 H 4.035636 3.830584 2.733478 3.865117 3.816590 42 H 5.526355 6.123576 5.431235 6.168406 6.054542 43 H 4.998961 5.062659 4.689747 5.088638 5.344827 44 H 2.720013 1.089653 2.184922 2.812918 4.225003 45 H 3.297557 1.089277 2.176728 2.737809 4.183528 46 H 6.080241 4.222733 2.784167 2.169376 1.091283 47 H 6.848249 4.710692 3.511990 2.171191 1.091842 48 H 5.884071 4.244453 2.834366 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605416 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717555 3.027118 2.500925 3.716497 1.399122 22 C 5.973051 4.402186 3.771721 2.451984 2.418995 23 C 6.320139 5.196311 4.265684 1.433958 2.792190 24 C 5.542435 4.933609 3.763201 2.452099 2.418957 25 C 4.161074 3.753901 2.487164 3.717337 1.398343 26 C 3.869689 6.254434 5.761812 10.288133 6.767202 27 C 4.877259 7.243169 6.561537 10.529913 7.377564 28 C 6.126794 8.530545 7.910203 11.865508 8.754876 29 C 6.576017 8.989348 8.553839 12.909683 9.549054 30 C 5.870177 8.219172 7.962877 12.722578 9.092996 31 C 4.531499 6.861736 6.611892 11.479013 7.764490 32 H 6.786241 7.985492 7.083686 8.881528 7.164902 33 H 5.739787 7.647108 7.230564 11.274436 8.085681 34 H 2.440167 4.189442 3.174843 7.094355 3.780339 35 H 2.120360 4.267169 4.332010 9.797896 5.703131 36 H 3.489466 1.079296 2.205162 6.597056 2.932793 37 H 4.820204 2.742016 2.723898 4.581598 2.158321 38 H 6.858762 5.066109 4.644115 2.673000 3.401445 39 H 6.184525 5.870672 4.631904 2.673274 3.401507 40 H 3.784644 4.022179 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290316 9.774552 6.919998 42 H 7.639167 10.054614 9.629359 13.927624 10.618843 43 H 6.510982 8.775592 8.659550 13.611217 9.864637 44 H 3.387391 5.160499 5.010275 9.858598 6.122765 45 H 2.569722 3.956262 3.547280 8.105661 4.479171 46 H 2.769319 4.791362 4.198123 8.597380 5.102138 47 H 2.685122 4.464738 4.392236 9.448129 5.588231 48 H 3.436939 5.698742 5.407186 10.257752 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031685 9.070647 9.025596 7.924991 6.718389 27 C 8.702115 9.608982 9.365621 8.151567 7.069281 28 C 10.082217 10.990385 10.724506 9.489491 8.430272 29 C 10.838915 11.846037 11.706388 10.526747 9.386997 30 C 10.316537 11.422573 11.444980 10.360281 9.132837 31 C 8.963042 10.091861 10.173763 9.140332 7.882236 32 H 7.933194 8.371768 8.094815 7.336767 6.840978 33 H 9.088283 10.046508 10.107284 9.217202 8.168664 34 H 5.104772 5.995516 5.839043 4.726577 3.538825 35 H 6.797036 8.065435 8.393813 7.543025 6.170834 36 H 2.929243 4.246307 5.260330 5.271305 4.275248 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388173 2.140564 1.082823 41 H 8.263460 9.056080 8.681110 7.414146 6.432759 42 H 11.915623 12.912003 12.743963 11.543890 10.425597 43 H 11.040885 12.199003 12.304975 11.266945 10.007010 44 H 7.076631 8.228830 8.539777 7.771833 6.543364 45 H 5.409880 6.503003 6.797827 6.086158 4.904895 46 H 6.455250 7.444981 7.325326 6.172318 4.940640 47 H 6.782669 7.941593 8.097410 7.135863 5.821783 48 H 7.837329 8.942419 8.944940 7.838025 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625817 5.612848 6.429500 7.189257 7.200336 33 H 3.166049 3.689831 4.094489 4.083589 3.606094 34 H 3.200410 3.617334 4.999664 5.880579 5.636090 35 H 2.762726 4.037450 4.989198 5.046321 4.094281 36 H 7.308988 8.318829 9.600982 10.029782 9.215791 37 H 8.331441 9.142356 10.508234 11.151022 10.504485 38 H 10.045934 10.630024 12.013180 12.838803 12.368854 39 H 8.148923 8.191535 9.476910 10.606729 10.581650 40 H 5.904817 6.139060 7.477986 8.484391 8.322671 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740089 3.988221 4.920632 4.975778 4.040434 45 H 3.461014 4.488532 5.708025 6.129240 5.423526 46 H 3.319649 3.649059 4.727779 5.433485 5.217290 47 H 4.007837 4.724255 5.633812 5.956963 5.404927 48 H 2.671945 3.194762 3.927321 4.236447 3.850224 31 32 33 34 35 31 C 0.000000 32 H 6.466167 0.000000 33 H 3.108850 4.161424 0.000000 34 H 4.434558 5.024669 4.982104 0.000000 35 H 2.827979 7.126649 4.779793 3.483583 0.000000 36 H 7.861018 8.796484 8.574193 5.230106 5.211525 37 H 9.129069 8.394314 9.261575 5.632550 6.806446 38 H 11.022711 9.124488 10.880952 7.017718 8.931508 39 H 9.437523 7.383247 9.494019 5.012680 8.081798 40 H 7.130649 6.480324 7.591235 2.756583 5.632977 41 H 3.363420 5.278899 4.253268 3.182828 4.521328 42 H 3.383811 7.967521 4.847933 6.933365 6.052487 43 H 2.132504 7.986078 4.102992 6.554082 4.562786 44 H 2.800213 5.158835 2.677563 3.644836 2.561066 45 H 4.099034 4.602617 3.783849 2.559399 3.028858 46 H 4.242176 7.415421 6.259531 2.653507 3.060122 47 H 4.428737 8.596357 6.840290 3.881578 2.514090 48 H 3.069382 7.887885 5.750515 3.754520 2.473943 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708579 2.455944 0.000000 39 H 6.282710 4.951729 4.298252 0.000000 40 H 4.744394 4.292328 4.950965 2.470188 0.000000 41 H 8.221336 8.814970 10.099484 7.351487 5.456576 42 H 11.091048 12.233276 13.909959 11.582858 9.502732 43 H 9.723358 11.145025 13.113416 11.541139 9.239215 44 H 6.056150 7.087196 9.032641 8.286727 6.107770 45 H 4.864722 5.513145 7.318816 6.656018 4.598773 46 H 5.798908 6.885416 8.468936 6.399600 4.061901 47 H 5.351698 6.963046 8.869688 7.555565 5.164561 48 H 6.691906 8.110850 9.929630 8.105671 5.719901 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.479000 5.974893 4.514117 0.000000 45 H 4.571359 7.187004 6.069623 1.770110 0.000000 46 H 3.490865 6.387185 6.050639 4.763285 4.411681 47 H 4.893546 6.870053 5.983102 4.908909 4.829184 48 H 3.557983 5.131492 4.544778 4.417729 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298971 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4498233199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000044 -0.000001 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000050 -0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000122 0.000000787 0.000000255 2 9 0.000000414 0.000001117 0.000000693 3 9 -0.000000399 0.000000385 -0.000000070 4 8 -0.000000143 -0.000000077 -0.000000141 5 7 0.000001082 -0.000000489 0.000000355 6 7 0.000000498 -0.000000608 0.000000072 7 7 0.000001198 -0.000000486 0.000000434 8 7 0.000000012 0.000000333 0.000000089 9 7 -0.000000481 -0.000002130 -0.000001144 10 6 0.000000955 -0.000000715 0.000000327 11 6 0.000000644 -0.000000055 0.000000649 12 6 0.000000413 0.000000423 0.000000473 13 6 0.000000182 0.000000261 0.000000262 14 6 -0.000000109 0.000000679 0.000000219 15 6 -0.000000647 0.000000927 -0.000000032 16 6 -0.000000545 0.000000317 -0.000000094 17 6 -0.000000071 0.000000037 -0.000000084 18 6 -0.000000272 -0.000000114 0.000000076 19 6 -0.000000325 -0.000001828 -0.000000866 20 6 -0.000000191 -0.000000491 -0.000000438 21 6 0.000000025 -0.000000423 -0.000000251 22 6 -0.000000291 -0.000001066 -0.000000467 23 6 -0.000000370 -0.000001338 -0.000000829 24 6 -0.000000453 -0.000001167 -0.000000866 25 6 -0.000000543 -0.000001025 -0.000000621 26 6 -0.000000108 0.000000433 0.000000162 27 6 -0.000000143 0.000000442 0.000000091 28 6 -0.000000133 0.000000619 0.000000032 29 6 -0.000000046 0.000000896 0.000000324 30 6 0.000000127 0.000001176 0.000000605 31 6 0.000000075 0.000000939 0.000000437 32 1 0.000001030 -0.000001156 0.000000169 33 1 0.000000988 0.000000187 0.000000622 34 1 -0.000000248 -0.000000063 -0.000000193 35 1 0.000000015 0.000001000 0.000000348 36 1 -0.000000051 0.000000252 0.000000049 37 1 0.000000118 -0.000000479 -0.000000150 38 1 -0.000000014 -0.000001189 -0.000000499 39 1 -0.000000665 -0.000001428 -0.000000960 40 1 -0.000000540 -0.000000672 -0.000000542 41 1 -0.000000317 0.000000093 -0.000000167 42 1 -0.000000072 0.000001105 0.000000393 43 1 0.000000277 0.000001427 0.000000738 44 1 0.000000695 0.000000489 0.000000567 45 1 0.000000453 0.000000030 0.000000292 46 1 -0.000000721 0.000000543 -0.000000291 47 1 -0.000000740 0.000001070 -0.000000024 48 1 -0.000000688 0.000001030 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000631 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 0.000000080 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= -1.41D-11 DEPred=-1.20D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.14205195D-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= 2.87415801D-03 Quartic linear search produced a step of -0.31825. Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 0.00000 -0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 -0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15217 0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 -0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 0.00000 1.91519 A22 1.92451 0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 0.00000 -0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 -0.00000 0.00000 -0.00000 1.92795 A27 1.94770 0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 0.00000 -0.00000 0.00000 0.00000 1.90142 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 -0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 -0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 0.00000 -0.00000 0.00000 0.00000 1.88807 A39 1.98332 -0.00000 -0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15740 0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 -0.00000 0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 -0.00000 0.00000 -0.00000 2.11242 A49 2.09403 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 -0.00000 0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 0.00000 2.07745 A54 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 -0.00000 0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 -0.00000 0.00000 -0.00000 2.09320 A58 2.09435 0.00000 -0.00000 0.00000 -0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A60 2.08959 -0.00000 -0.00000 0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 -0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08386 0.00000 -0.00000 0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 -0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 -0.00000 -0.00000 0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 -0.00000 0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 0.00000 -0.00000 2.14057 A75 2.06134 0.00000 -0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 -0.00000 0.00000 2.09971 A77 2.12214 -0.00000 -0.00000 0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 0.00000 2.07932 A79 2.12242 -0.00000 -0.00000 0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 0.00000 2.08144 A81 2.07796 -0.00000 -0.00000 0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 -0.00000 0.00000 2.05367 A83 2.15155 0.00000 -0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27170 -0.00000 -0.00000 0.00000 0.00000 1.27170 D6 -0.83567 0.00000 -0.00000 0.00000 0.00000 -0.83567 D7 -2.93453 0.00000 -0.00000 0.00000 0.00000 -2.93453 D8 0.00092 0.00000 -0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 -0.00000 0.00000 3.11832 D10 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.185707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.926476 6.673808 2 9 0 -1.988852 10.819390 2.821666 3 9 0 2.368161 9.375486 -0.054385 4 8 0 1.084423 8.418277 4.470441 5 7 0 1.125769 11.197769 5.089101 6 7 0 2.143736 10.918711 5.934760 7 7 0 2.701410 12.623968 4.566396 8 7 0 -0.492436 7.381491 6.490006 9 7 0 3.769456 4.254625 11.989864 10 6 0 3.060348 11.797214 5.582682 11 6 0 1.479425 12.213733 4.284214 12 6 0 -0.101781 10.427964 5.116086 13 6 0 -0.055046 9.191346 4.179926 14 6 0 -1.351264 8.339406 4.374020 15 6 0 -1.369215 7.118127 3.444049 16 6 0 -1.478478 7.879646 5.803464 17 6 0 -2.193894 7.228608 8.034239 18 6 0 -0.874595 7.012638 7.765508 19 6 0 2.985445 4.722384 11.278435 20 6 0 0.120964 6.429656 8.682227 21 6 0 -0.114475 6.371217 10.060159 22 6 0 0.818237 5.809901 10.914099 23 6 0 2.013884 5.301688 10.397123 24 6 0 2.264364 5.361650 9.023624 25 6 0 1.322393 5.922145 8.177881 26 6 0 0.070076 9.649266 2.730206 27 6 0 1.179246 9.294624 1.966538 28 6 0 1.283840 9.733948 0.658683 29 6 0 0.321199 10.524501 0.058040 30 6 0 -0.790603 10.885535 0.808424 31 6 0 -0.892528 10.445714 2.114775 32 1 0 4.019143 11.848659 6.079440 33 1 0 0.823836 12.619191 3.527237 34 1 0 0.912128 7.972864 5.323129 35 1 0 -2.207678 8.975039 4.140844 36 1 0 -2.744163 7.002810 8.934849 37 1 0 -1.027544 6.781986 10.475310 38 1 0 0.628912 5.770714 11.980350 39 1 0 3.191591 4.967411 8.624407 40 1 0 1.511104 5.963248 7.112421 41 1 0 1.954130 8.677050 2.399305 42 1 0 0.441638 10.846930 -0.968924 43 1 0 -1.578958 11.502558 0.394464 44 1 0 -0.929826 11.080966 4.841726 45 1 0 -0.239748 10.104713 6.147104 46 1 0 -0.487239 6.499160 3.616955 47 1 0 -2.260333 6.514486 3.627475 48 1 0 -1.377444 7.428123 2.397812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917987 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647680 4.234243 4.799821 0.000000 5 N 5.482202 3.871084 5.596401 2.847810 0.000000 6 N 5.977713 5.174891 6.188843 3.085214 1.352505 7 N 7.665811 5.319693 5.658207 4.506849 2.188586 8 N 2.551354 5.245487 7.415395 2.764064 4.375511 9 N 9.341985 12.661362 13.162476 9.004839 10.139864 10 C 7.255084 5.837274 6.174173 4.069223 2.084599 11 C 6.630266 4.013998 5.260127 3.820496 1.343540 12 C 4.117918 2.996433 5.825985 2.421317 1.449209 13 C 4.045206 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994435 5.875232 2.438870 3.849320 15 C 3.697748 3.804032 5.594880 2.960441 5.057136 16 C 1.734535 4.218257 7.165791 2.938628 4.278125 17 C 1.718370 6.332982 9.531383 4.986314 5.953842 18 C 2.540023 6.338336 8.789155 4.083019 5.355365 19 C 8.187360 11.551365 12.266426 7.976359 9.148599 20 C 3.984787 7.620188 9.489794 4.756260 6.054345 21 C 4.699644 8.700305 10.839424 6.072294 7.038837 22 C 6.072253 9.922811 11.637151 6.956666 7.940673 23 C 6.758155 10.190901 11.222983 6.760369 7.982958 24 C 6.291548 9.291988 9.926323 5.609519 7.130017 25 C 4.977346 7.977242 8.988292 4.475759 6.116489 26 C 5.273660 2.369966 3.620786 2.360646 3.012762 27 C 6.427588 3.618425 2.346101 2.654525 3.657214 28 C 7.590321 4.070281 1.346371 4.037357 4.668657 29 C 7.836046 3.613990 2.350091 4.948532 5.139280 30 C 6.924160 2.343784 3.605895 4.797233 4.700443 31 C 5.610796 1.356928 4.059894 3.683476 3.672291 32 H 8.043535 6.911475 6.816607 4.792596 3.126666 33 H 6.810091 3.412964 5.072926 4.313377 2.133313 34 H 4.118312 4.772390 5.745001 0.977321 3.240436 35 H 2.847625 2.278101 6.220820 3.355078 4.117231 36 H 2.453610 7.246225 10.609985 6.049178 6.882138 37 H 4.423348 8.706492 11.363605 6.572389 7.290208 38 H 6.768852 10.780691 12.682831 7.975952 8.785733 39 H 7.115210 9.734190 9.768858 5.796902 7.455426 40 H 4.919324 7.364943 7.983798 3.631706 5.625168 41 H 6.569765 4.507229 2.584536 2.261186 3.778255 42 H 8.867646 4.502956 2.590950 5.991512 6.106619 43 H 7.360446 2.554612 4.506179 5.763677 5.426606 44 H 4.183639 2.295778 6.144696 3.359310 2.073718 45 H 3.538475 3.824744 6.766936 2.721892 2.044206 46 H 4.193574 4.642382 5.468573 2.623274 5.181306 47 H 3.433522 4.388078 6.569960 3.939848 5.961139 48 H 4.592892 3.471911 4.882115 3.367044 5.264916 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446305 6.433078 0.000000 9 N 9.149715 11.238082 7.628200 0.000000 10 C 1.317537 1.358380 5.739697 9.921968 0.000000 11 C 2.200613 1.319532 5.666067 11.312324 2.087780 12 C 2.439961 3.603120 3.364709 10.017255 3.477300 13 C 3.301194 4.419310 2.967045 9.999658 4.296971 14 C 4.615598 5.900732 2.476406 10.045311 5.734075 15 C 5.743597 6.938583 3.180560 10.374803 6.788861 16 C 4.730073 6.442856 1.300684 8.885557 5.999752 17 C 6.069572 8.068447 2.302822 7.749393 7.381690 18 C 5.264919 7.383032 1.381667 6.857042 6.568156 19 C 8.225436 10.371460 6.488108 1.157412 9.082975 20 C 5.638421 7.871993 2.467404 5.383559 6.859871 21 C 6.542028 8.786782 3.729544 4.825831 7.718079 22 C 7.256080 9.501114 4.874459 3.505118 8.324601 23 C 7.174990 9.385406 5.086529 2.591370 8.152655 24 C 6.358974 8.532242 4.254282 3.505622 7.340991 25 C 5.538219 7.736856 2.876146 4.827002 6.653719 26 C 4.022527 4.375427 4.426660 11.337055 4.657470 27 C 4.394848 4.490075 5.188098 11.514245 4.783095 28 C 5.475406 5.062799 6.534029 12.829533 5.626616 29 C 6.165459 5.513478 7.204908 13.912952 6.296381 30 C 5.906841 5.416517 6.681886 13.776345 6.201171 31 C 4.902542 4.865349 5.356509 12.553129 5.429379 32 H 2.098306 2.151006 6.362271 9.626256 1.081066 33 H 3.229542 2.145963 6.159876 12.258005 3.146822 34 H 3.250995 5.040530 1.919407 8.150765 4.394072 35 H 5.092230 6.131470 3.316627 10.936890 6.147818 36 H 6.944521 8.962983 3.345285 7.701484 8.241097 37 H 6.912749 9.107640 4.065512 5.629621 8.111792 38 H 8.083670 10.306748 5.830600 3.487353 9.119251 39 H 6.614391 8.679320 4.894436 3.488307 7.477668 40 H 5.132614 7.229403 2.532387 5.639946 6.226991 41 H 4.190518 4.564304 4.939433 10.715973 4.592715 42 H 7.110777 6.237323 8.277524 14.915195 7.119286 43 H 6.700314 6.081457 7.437698 14.683029 6.966174 44 H 3.266165 3.955064 4.073605 10.944316 4.121106 45 H 2.527584 4.182785 2.756333 9.188856 3.751502 46 H 5.641514 6.970092 3.005488 9.657277 6.672243 47 H 6.642032 7.926300 3.474369 10.554377 7.748528 48 H 6.090395 6.952453 4.187059 11.338833 6.994737 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799091 2.544394 1.563219 0.000000 15 C 5.897951 3.918816 2.562575 1.535152 0.000000 16 C 5.462749 2.976862 2.526379 1.506942 2.481671 17 C 7.239298 4.809202 4.825219 3.916771 4.664992 18 C 6.686719 4.391028 4.274907 3.672835 4.350952 19 C 10.358935 8.947578 8.922165 8.919688 9.277945 20 C 7.392123 5.362224 5.284754 4.937130 5.489366 21 C 8.368814 6.395405 6.521794 6.142930 6.775335 22 C 9.241299 7.469262 7.585899 7.340147 7.892911 23 C 9.242817 7.657943 7.619937 7.538549 7.942925 24 C 8.368344 6.821659 6.596032 6.599895 6.886201 25 C 7.400634 5.630743 5.344966 5.240320 5.575330 26 C 3.313260 2.515617 1.525462 2.537334 2.997965 27 C 3.739375 3.584012 2.536381 3.621034 3.662626 28 C 4.396823 4.719115 3.806072 4.763638 4.651826 29 C 4.696333 5.076619 4.348426 5.118540 5.091752 30 C 4.358698 4.386320 3.844262 4.417079 4.634077 31 C 3.668585 3.103782 2.557277 3.122684 3.614835 32 H 3.131498 4.464128 5.221923 6.638116 7.639216 33 H 1.080374 2.860540 3.598411 4.874901 5.922677 34 H 4.402970 2.664281 1.930554 2.481552 3.076694 35 H 4.909626 2.738045 2.163825 1.091717 2.153292 36 H 8.162158 5.770339 5.884754 4.952557 5.661508 37 H 8.609207 6.547631 6.810479 6.305243 7.047579 38 H 10.073052 8.327185 8.544889 8.268950 8.869976 39 H 8.618467 7.278204 6.937989 7.076275 7.229291 40 H 6.860636 5.149800 4.633894 4.619320 4.804887 41 H 4.035635 3.830584 2.733478 3.865118 3.816590 42 H 5.526356 6.123576 5.431235 6.168405 6.054543 43 H 4.998963 5.062659 4.689747 5.088638 5.344828 44 H 2.720013 1.089653 2.184922 2.812918 4.225004 45 H 3.297557 1.089277 2.176728 2.737810 4.183527 46 H 6.080242 4.222732 2.784168 2.169376 1.091283 47 H 6.848249 4.710692 3.511989 2.171191 1.091842 48 H 5.884069 4.244452 2.834364 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605416 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402188 3.771721 2.451984 2.418995 23 C 6.320139 5.196310 4.265684 1.433958 2.792190 24 C 5.542436 4.933608 3.763201 2.452099 2.418957 25 C 4.161075 3.753899 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761812 10.288137 6.767203 27 C 4.877260 7.243168 6.561538 10.529917 7.377566 28 C 6.126794 8.530544 7.910204 11.865512 8.754878 29 C 6.576017 8.989346 8.553839 12.909687 9.549055 30 C 5.870176 8.219169 7.962877 12.722582 9.092997 31 C 4.531497 6.861732 6.611892 11.479017 7.764491 32 H 6.786241 7.985483 7.083686 8.881547 7.164907 33 H 5.739786 7.647100 7.230564 11.274448 8.085685 34 H 2.440165 4.189440 3.174843 7.094359 3.780340 35 H 2.120360 4.267169 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205162 6.597055 2.932793 37 H 4.820201 2.742020 2.723898 4.581599 2.158321 38 H 6.858761 5.066111 4.644115 2.673000 3.401445 39 H 6.184527 5.870670 4.631904 2.673274 3.401508 40 H 3.784647 4.022176 2.686876 4.590108 2.148096 41 H 4.899690 7.145389 6.290318 9.774556 6.920000 42 H 7.639166 10.054612 9.629360 13.927628 10.618845 43 H 6.510980 8.775588 8.659549 13.611221 9.864638 44 H 3.387390 5.160491 5.010274 9.858607 6.122769 45 H 2.569720 3.956254 3.547279 8.105670 4.479175 46 H 2.769318 4.791364 4.198118 8.597368 5.102130 47 H 2.685123 4.464745 4.392236 9.448121 5.588228 48 H 3.436939 5.698746 5.407184 10.257743 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031679 9.070643 9.025599 7.925002 6.718400 27 C 8.702110 9.608978 9.365624 8.151578 7.069292 28 C 10.082212 10.990381 10.724509 9.489502 8.430283 29 C 10.838909 11.846033 11.706391 10.526757 9.387007 30 C 10.316531 11.422569 11.444983 10.360291 9.132847 31 C 8.963036 10.091856 10.173766 9.140343 7.882247 32 H 7.933177 8.371757 8.094830 7.336808 6.841015 33 H 9.088271 10.046501 10.107294 9.217228 8.168689 34 H 5.104766 5.995512 5.839046 4.726589 3.538838 35 H 6.797034 8.065435 8.393814 7.543029 6.170838 36 H 2.929247 4.246310 5.260329 5.271302 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263455 9.056076 8.681114 7.414157 6.432771 42 H 11.915617 12.911999 12.743967 11.543900 10.425607 43 H 11.040879 12.198999 12.304978 11.266954 10.007019 44 H 7.076622 8.228825 8.539784 7.771853 6.543383 45 H 5.409869 6.502997 6.797835 6.086180 4.904918 46 H 6.455246 7.444975 7.325314 6.172302 4.940624 47 H 6.782673 7.941594 8.097403 7.135848 5.821769 48 H 7.837327 8.942415 8.944932 7.838014 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625818 5.612849 6.429501 7.189259 7.200338 33 H 3.166049 3.689830 4.094488 4.083589 3.606095 34 H 3.200410 3.617334 4.999665 5.880579 5.636090 35 H 2.762725 4.037449 4.989197 5.046319 4.094279 36 H 7.308986 8.318828 9.600981 10.029780 9.215787 37 H 8.331428 9.142345 10.508222 11.151010 10.504472 38 H 10.045926 10.630016 12.013172 12.838795 12.368846 39 H 8.148941 8.191552 9.476928 10.606745 10.581666 40 H 5.904837 6.139081 7.478005 8.484409 8.322688 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740089 3.988221 4.920632 4.975778 4.040434 45 H 3.461014 4.488532 5.708025 6.129240 5.423526 46 H 3.319652 3.649063 4.727784 5.433490 5.217294 47 H 4.007835 4.724255 5.633811 5.956962 5.404926 48 H 2.671943 3.194759 3.927318 4.236446 3.850225 31 32 33 34 35 31 C 0.000000 32 H 6.466168 0.000000 33 H 3.108851 4.161423 0.000000 34 H 4.434558 5.024673 4.982106 0.000000 35 H 2.827978 7.126650 4.779795 3.483582 0.000000 36 H 7.861014 8.796472 8.574183 5.230104 5.211525 37 H 9.129056 8.394278 9.261549 5.632537 6.806442 38 H 11.022702 9.124463 10.880935 7.017711 8.931506 39 H 9.437539 7.383311 9.494059 5.012698 8.081803 40 H 7.130667 6.480384 7.591276 2.756609 5.632983 41 H 3.363420 5.278899 4.253266 3.182829 4.521328 42 H 3.383811 7.967524 4.847933 6.933365 6.052485 43 H 2.132504 7.986079 4.102993 6.554081 4.562784 44 H 2.800214 5.158835 2.677564 3.644838 2.561068 45 H 4.099034 4.602616 3.783849 2.559401 3.028860 46 H 4.242180 7.415419 6.259532 2.653499 3.060122 47 H 4.428736 8.596357 6.840290 3.881574 2.514088 48 H 3.069383 7.887881 5.750515 3.754512 2.473944 36 37 38 39 40 36 H 0.000000 37 H 2.317016 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744389 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814959 10.099476 7.351506 5.456598 42 H 11.091046 12.233264 13.909951 11.582875 9.502749 43 H 9.723354 11.145012 13.113408 11.541154 9.239230 44 H 6.056140 7.087175 9.032629 8.286755 6.107801 45 H 4.864711 5.513121 7.318803 6.656049 4.598810 46 H 5.798911 6.885416 8.468932 6.399580 4.061879 47 H 5.351707 6.963057 8.869693 7.555544 5.164537 48 H 6.691911 8.110850 9.929627 8.105657 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.479000 5.974893 4.514117 0.000000 45 H 4.571359 7.187004 6.069623 1.770110 0.000000 46 H 3.490868 6.387190 6.050643 4.763286 4.411680 47 H 4.893546 6.870051 5.983100 4.908910 4.829184 48 H 3.557978 5.131492 4.544780 4.417730 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298972 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4496521806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1619 1400. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000106 0.000000718 0.000000269 2 9 0.000000326 0.000001143 0.000000704 3 9 -0.000000402 0.000000387 -0.000000062 4 8 -0.000000070 -0.000000006 -0.000000167 5 7 0.000000623 -0.000000285 0.000000274 6 7 0.000000987 -0.000000754 0.000000429 7 7 0.000000872 -0.000000783 0.000000619 8 7 -0.000000181 0.000000275 -0.000000023 9 7 -0.000000412 -0.000002162 -0.000001094 10 6 0.000000981 -0.000000520 0.000000059 11 6 0.000001145 0.000000266 0.000000404 12 6 0.000000307 0.000000186 0.000000427 13 6 0.000000041 0.000000206 0.000000224 14 6 -0.000000116 0.000000732 0.000000133 15 6 -0.000000670 0.000000812 -0.000000067 16 6 -0.000000104 0.000000329 0.000000177 17 6 -0.000000090 0.000000049 0.000000024 18 6 -0.000000133 0.000000020 -0.000000206 19 6 -0.000000591 -0.000001672 -0.000001110 20 6 -0.000000234 -0.000000528 -0.000000421 21 6 -0.000000003 -0.000000565 -0.000000238 22 6 -0.000000189 -0.000001213 -0.000000559 23 6 -0.000000264 -0.000001391 -0.000000741 24 6 -0.000000445 -0.000001087 -0.000000664 25 6 -0.000000526 -0.000000884 -0.000000593 26 6 -0.000000046 0.000000545 0.000000209 27 6 -0.000000168 0.000000375 0.000000048 28 6 -0.000000212 0.000000611 0.000000028 29 6 -0.000000031 0.000000923 0.000000396 30 6 0.000000142 0.000001137 0.000000587 31 6 0.000000185 0.000000971 0.000000367 32 1 0.000000969 -0.000001205 0.000000173 33 1 0.000000951 0.000000145 0.000000692 34 1 -0.000000178 -0.000000140 -0.000000112 35 1 0.000000014 0.000001006 0.000000369 36 1 -0.000000065 0.000000250 0.000000084 37 1 0.000000029 -0.000000569 -0.000000164 38 1 -0.000000086 -0.000001311 -0.000000542 39 1 -0.000000623 -0.000001284 -0.000000948 40 1 -0.000000488 -0.000000533 -0.000000566 41 1 -0.000000300 0.000000059 -0.000000146 42 1 -0.000000068 0.000001101 0.000000402 43 1 0.000000283 0.000001436 0.000000747 44 1 0.000000707 0.000000518 0.000000548 45 1 0.000000467 0.000000033 0.000000356 46 1 -0.000000770 0.000000588 -0.000000300 47 1 -0.000000759 0.000001047 -0.000000024 48 1 -0.000000701 0.000001023 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002162 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000115 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= 3.37D-11 DEPred=-3.19D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.95074345D-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= 2.87415803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -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 0.000267 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.906824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978137 7.926415 6.673790 2 9 0 -1.988846 10.819410 2.821676 3 9 0 2.368138 9.375463 -0.054399 4 8 0 1.084414 8.418266 4.470432 5 7 0 1.125796 11.197751 5.089102 6 7 0 2.143762 10.918675 5.934757 7 7 0 2.701454 12.623932 4.566400 8 7 0 -0.492436 7.381511 6.490013 9 7 0 3.769470 4.254684 11.989885 10 6 0 3.060384 11.797168 5.582681 11 6 0 1.479464 12.213714 4.284218 12 6 0 -0.101766 10.427965 5.116087 13 6 0 -0.055049 9.191346 4.179925 14 6 0 -1.351274 8.339421 4.374025 15 6 0 -1.369251 7.118149 3.444042 16 6 0 -1.478484 7.879646 5.803465 17 6 0 -2.193911 7.228549 8.034219 18 6 0 -0.874601 7.012625 7.765503 19 6 0 2.985456 4.722432 11.278451 20 6 0 0.120963 6.429659 8.682228 21 6 0 -0.114505 6.371169 10.060152 22 6 0 0.818209 5.809867 10.914097 23 6 0 2.013892 5.301721 10.397134 24 6 0 2.264402 5.361737 9.023643 25 6 0 1.322426 5.922215 8.177895 26 6 0 0.070071 9.649267 2.730204 27 6 0 1.179232 9.294614 1.966531 28 6 0 1.283824 9.733937 0.658675 29 6 0 0.321187 10.524498 0.058037 30 6 0 -0.790607 10.885543 0.808427 31 6 0 -0.892529 10.445724 2.114779 32 1 0 4.019181 11.848597 6.079437 33 1 0 0.823878 12.619185 3.527246 34 1 0 0.912125 7.972867 5.323129 35 1 0 -2.207683 8.975066 4.140863 36 1 0 -2.744185 7.002719 8.934818 37 1 0 -1.027602 6.781885 10.475294 38 1 0 0.628860 5.770637 11.980342 39 1 0 3.191656 4.967552 8.624436 40 1 0 1.511161 5.963358 7.112441 41 1 0 1.954113 8.677033 2.399294 42 1 0 0.441624 10.846926 -0.968928 43 1 0 -1.578958 11.502574 0.394471 44 1 0 -0.929800 11.080980 4.841726 45 1 0 -0.239739 10.104715 6.147104 46 1 0 -0.487273 6.499178 3.616926 47 1 0 -2.260368 6.514511 3.627483 48 1 0 -1.377500 7.428154 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918018 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647691 4.234244 4.799819 0.000000 5 N 5.482257 3.871093 5.596404 2.847806 0.000000 6 N 5.977762 5.174899 6.188847 3.085208 1.352505 7 N 7.665867 5.319707 5.658218 4.506845 2.188586 8 N 2.551354 5.245483 7.415392 2.764059 4.375490 9 N 9.341984 12.661354 13.162479 9.004838 10.139822 10 C 7.255136 5.837285 6.174182 4.069218 2.084599 11 C 6.630324 4.014012 5.260134 3.820493 1.343540 12 C 4.117973 2.996435 5.825985 2.421318 1.449209 13 C 4.045227 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875231 2.438870 3.849319 15 C 3.697712 3.804020 5.594875 2.960448 5.057136 16 C 1.734535 4.218264 7.165789 2.938628 4.278131 17 C 1.718370 6.333005 9.531383 4.986324 5.953884 18 C 2.540023 6.338343 8.789154 4.083022 5.355370 19 C 8.187360 11.551358 12.266429 7.976357 9.148559 20 C 3.984786 7.620189 9.489794 4.756261 6.054332 21 C 4.699641 8.700319 10.839439 6.072313 7.038862 22 C 6.072251 9.922820 11.637167 6.956682 7.940684 23 C 6.758155 10.190896 11.222985 6.760368 7.982924 24 C 6.291550 9.291970 9.926308 5.609498 7.129943 25 C 4.977348 7.977225 8.988275 4.475735 6.116419 26 C 5.273676 2.369966 3.620786 2.360646 3.012766 27 C 6.427595 3.618425 2.346101 2.654524 3.657217 28 C 7.590326 4.070281 1.346371 4.037356 4.668662 29 C 7.836055 3.613990 2.350091 4.948531 5.139288 30 C 6.924176 2.343784 3.605895 4.797233 4.700452 31 C 5.610816 1.356928 4.059894 3.683476 3.672299 32 H 8.043584 6.911485 6.816617 4.792591 3.126666 33 H 6.810151 3.412981 5.072932 4.313375 2.133313 34 H 4.118323 4.772391 5.745003 0.977321 3.240417 35 H 2.847629 2.278102 6.220825 3.355078 4.117228 36 H 2.453609 7.246253 10.609985 6.049189 6.882193 37 H 4.423344 8.706519 11.363632 6.572422 7.290272 38 H 6.768848 10.780708 12.682856 7.975978 8.785767 39 H 7.115212 9.734160 9.768830 5.796865 7.455316 40 H 4.919329 7.364914 7.983762 3.631652 5.625057 41 H 6.569767 4.507229 2.584536 2.261183 3.778253 42 H 8.867654 4.502956 2.590949 5.991511 6.106627 43 H 7.360466 2.554612 4.506179 5.763676 5.426617 44 H 4.183710 2.295779 6.144690 3.359310 2.073718 45 H 3.538533 3.824740 6.766939 2.721896 2.044207 46 H 4.193546 4.642365 5.468548 2.623276 5.181301 47 H 3.433461 4.388075 6.569959 3.939849 5.961138 48 H 4.592855 3.471890 4.882124 3.367062 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433055 0.000000 9 N 9.149659 11.238019 7.628202 0.000000 10 C 1.317537 1.358380 5.739670 9.921901 0.000000 11 C 2.200613 1.319532 5.666048 11.312275 2.087780 12 C 2.439962 3.603119 3.364696 10.017233 3.477301 13 C 3.301192 4.419312 2.967038 9.999652 4.296971 14 C 4.615594 5.900733 2.476408 10.045318 5.734073 15 C 5.743597 6.938585 3.180581 10.374840 6.788863 16 C 4.730074 6.442861 1.300683 8.885558 5.999754 17 C 6.069611 8.068490 2.302822 7.749392 7.381730 18 C 5.264919 7.383035 1.381667 6.857042 6.568157 19 C 8.225384 10.371402 6.488110 1.157412 9.082913 20 C 5.638401 7.871974 2.467405 5.383560 6.859850 21 C 6.542053 8.786807 3.729547 4.825830 7.718104 22 C 7.256089 9.501123 4.874462 3.505118 8.324609 23 C 7.174945 9.385359 5.086531 2.591370 8.152603 24 C 6.358877 8.532145 4.254282 3.505622 7.340884 25 C 5.538129 7.736771 2.876145 4.827002 6.653624 26 C 4.022530 4.375434 4.426657 11.337052 4.657476 27 C 4.394850 4.490082 5.188094 11.514245 4.783101 28 C 5.475412 5.062812 6.534026 12.829534 5.626626 29 C 6.165468 5.513495 7.204905 13.912951 6.296394 30 C 5.906850 5.416535 6.681884 13.776342 6.201185 31 C 4.902549 4.865363 5.356505 12.553124 5.429390 32 H 2.098305 2.151006 6.362242 9.626176 1.081065 33 H 3.229542 2.145963 6.159862 12.257962 3.146822 34 H 3.250970 5.040510 1.919403 8.150762 4.394049 35 H 5.092224 6.131470 3.316624 10.936887 6.147815 36 H 6.944573 8.963040 3.345285 7.701482 8.241152 37 H 6.912818 9.107711 4.065516 5.629620 8.111865 38 H 8.083707 10.306786 5.830603 3.487353 9.119290 39 H 6.614251 8.679176 4.894435 3.488308 7.477510 40 H 5.132474 7.229271 2.532384 5.639946 6.226845 41 H 4.190516 4.564305 4.939429 10.715975 4.592716 42 H 7.110786 6.237342 8.277521 14.915194 7.119301 43 H 6.700325 6.081477 7.437696 14.683024 6.966190 44 H 3.266166 3.955061 4.073599 10.944296 4.121105 45 H 2.527588 4.182786 2.756317 9.188835 3.751505 46 H 5.641511 6.970086 3.005523 9.657332 6.672239 47 H 6.642027 7.926302 3.474385 10.554408 7.748527 48 H 6.090404 6.952464 4.187081 11.338877 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391211 1.551711 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897953 3.918817 2.562576 1.535153 0.000000 16 C 5.462757 2.976872 2.526382 1.506942 2.481670 17 C 7.239341 4.809245 4.825234 3.916771 4.664973 18 C 6.686725 4.391040 4.274911 3.672837 4.350958 19 C 10.358891 8.947557 8.922160 8.919694 9.277979 20 C 7.392110 5.362221 5.284754 4.937133 5.489384 21 C 8.368840 6.395431 6.521810 6.142935 6.775343 22 C 9.241310 7.469277 7.585911 7.340153 7.892927 23 C 9.242780 7.657926 7.619933 7.538554 7.942955 24 C 8.368265 6.821613 6.596011 6.599898 6.886244 25 C 7.400563 5.630699 5.344943 5.240323 5.575369 26 C 3.313267 2.515618 1.525463 2.537334 2.997960 27 C 3.739379 3.584012 2.536381 3.621033 3.662623 28 C 4.396832 4.719115 3.806072 4.763637 4.651819 29 C 4.696346 5.076620 4.348426 5.118539 5.091741 30 C 4.358714 4.386321 3.844262 4.417078 4.634065 31 C 3.668598 3.103783 2.557277 3.122684 3.614825 32 H 3.131499 4.464129 5.221923 6.638112 7.639217 33 H 1.080374 2.860538 3.598414 4.874905 5.922679 34 H 4.402953 2.664272 1.930552 2.481559 3.076716 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162215 5.770390 5.884773 4.952556 5.661483 37 H 8.609272 6.547685 6.810509 6.305249 7.047574 38 H 10.073087 8.327216 8.544910 8.268957 8.869986 39 H 8.618350 7.278135 6.937954 7.076278 7.229344 40 H 6.860525 5.149725 4.633850 4.619321 4.804941 41 H 4.035635 3.830583 2.733478 3.865117 3.816591 42 H 5.526370 6.123577 5.431235 6.168404 6.054531 43 H 4.998980 5.062661 4.689748 5.088637 5.344814 44 H 2.720010 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183528 46 H 6.080235 4.222732 2.784162 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717555 3.027116 2.500925 3.716496 1.399122 22 C 5.973051 4.402184 3.771720 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542436 4.933609 3.763201 2.452099 2.418957 25 C 4.161075 3.753901 2.487165 3.717337 1.398343 26 C 3.869691 6.254443 5.761816 10.288134 6.767203 27 C 4.877259 7.243174 6.561539 10.529917 7.377566 28 C 6.126794 8.530549 7.910205 11.865512 8.754878 29 C 6.576017 8.989354 8.553841 12.909686 9.549055 30 C 5.870179 8.219182 7.962881 12.722579 9.092997 31 C 4.531502 6.861748 6.611897 11.479013 7.764491 32 H 6.786240 7.985521 7.083682 8.881473 7.164880 33 H 5.739797 7.647145 7.230572 11.274410 8.085676 34 H 2.440169 4.189448 3.174846 7.094356 3.780340 35 H 2.120359 4.267170 4.332009 9.797895 5.703129 36 H 3.489466 1.079296 2.205162 6.597053 2.932793 37 H 4.820203 2.742013 2.723897 4.581598 2.158322 38 H 6.858763 5.066106 4.644114 2.672999 3.401445 39 H 6.184527 5.870672 4.631904 2.673275 3.401507 40 H 3.784647 4.022181 2.686878 4.590108 2.148096 41 H 4.899687 7.145390 6.290317 9.774558 6.919999 42 H 7.639167 10.054619 9.629361 13.927627 10.618845 43 H 6.510984 8.775603 8.659554 13.611217 9.864639 44 H 3.387408 5.160544 5.010293 9.858590 6.122772 45 H 2.569729 3.956302 3.547293 8.105651 4.479173 46 H 2.769323 4.791354 4.198136 8.597421 5.102163 47 H 2.685114 4.464705 4.392230 9.448150 5.588236 48 H 3.436938 5.698727 5.407191 10.257784 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031695 9.070656 9.025597 7.924984 6.718381 27 C 8.702126 9.608992 9.365624 8.151561 7.069273 28 C 10.082227 10.990396 10.724510 9.489486 8.430266 29 C 10.838924 11.846046 11.706390 10.526741 9.386990 30 C 10.316545 11.422581 11.444981 10.360274 9.132831 31 C 8.963051 10.091868 10.173763 9.140325 7.882229 32 H 7.933201 8.371763 8.094768 7.336685 6.840908 33 H 9.088296 10.046513 10.107263 9.217160 8.168629 34 H 5.104781 5.995524 5.839044 4.726569 3.538814 35 H 6.797033 8.065433 8.393812 7.543025 6.170834 36 H 2.929240 4.246304 5.260328 5.271305 4.275248 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388172 2.140564 1.082823 41 H 8.263470 9.056091 8.681114 7.414140 6.432751 42 H 11.915632 12.912012 12.743966 11.543885 10.425591 43 H 11.040893 12.199010 12.304975 11.266938 10.007003 44 H 7.076651 8.228843 8.539772 7.771814 6.543348 45 H 5.409898 6.503014 6.797819 6.086134 4.904872 46 H 6.455270 7.445008 7.325363 6.172364 4.940682 47 H 6.782662 7.941593 8.097427 7.135893 5.821810 48 H 7.837339 8.942435 8.944968 7.838061 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612854 6.429512 7.189273 7.200353 33 H 3.166057 3.689834 4.094497 4.083604 3.606113 34 H 3.200411 3.617335 4.999666 5.880580 5.636091 35 H 2.762728 4.037453 4.989202 5.046324 4.094284 36 H 7.309000 8.318835 9.600987 10.029790 9.215803 37 H 8.331457 9.142373 10.508250 11.151037 10.504499 38 H 10.045948 10.630039 12.013195 12.838817 12.368866 39 H 8.148909 8.191521 9.476898 10.606717 10.581637 40 H 5.904799 6.139041 7.477970 8.484377 8.322658 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920627 4.975773 4.040430 45 H 3.461014 4.488533 5.708027 6.129241 5.423525 46 H 3.319634 3.649042 4.727758 5.433461 5.217268 47 H 4.007835 4.724254 5.633810 5.956959 5.404923 48 H 2.671944 3.194769 3.927322 4.236439 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108866 4.161424 0.000000 34 H 4.434559 5.024648 4.982094 0.000000 35 H 2.827982 7.126646 4.779800 3.483584 0.000000 36 H 7.861034 8.796525 8.574241 5.230113 5.211525 37 H 9.129084 8.394352 9.261610 5.632564 6.806442 38 H 11.022722 9.124503 10.880969 7.017730 8.931505 39 H 9.437509 7.383129 9.493956 5.012665 8.081798 40 H 7.130635 6.480224 7.591180 2.756557 5.632979 41 H 3.363420 5.278899 4.253266 3.182830 4.521331 42 H 3.383811 7.967540 4.847948 6.933366 6.052491 43 H 2.132504 7.986096 4.103013 6.554082 4.562789 44 H 2.800211 5.158835 2.677558 3.644832 2.561068 45 H 4.099033 4.602620 3.783847 2.559394 3.028847 46 H 4.242158 7.415415 6.259525 2.653527 3.060121 47 H 4.428734 8.596353 6.840297 3.881588 2.514093 48 H 3.069370 7.887893 5.750521 3.754543 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708575 2.455944 0.000000 39 H 6.282711 4.951729 4.298252 0.000000 40 H 4.744397 4.292329 4.950965 2.470187 0.000000 41 H 8.221339 8.814987 10.099501 7.351473 5.456555 42 H 11.091055 12.233291 13.909973 11.582847 9.502718 43 H 9.723372 11.145039 13.113427 11.541126 9.239202 44 H 6.056204 7.087233 9.032663 8.286694 6.107740 45 H 4.864769 5.513180 7.318836 6.655981 4.598734 46 H 5.798895 6.885426 8.468958 6.399653 4.061953 47 H 5.351658 6.963026 8.869681 7.555607 5.164603 48 H 6.691885 8.110848 9.929642 8.105716 5.719942 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974888 4.514114 0.000000 45 H 4.571361 7.187005 6.069621 1.770110 0.000000 46 H 3.490852 6.387160 6.050617 4.763285 4.411686 47 H 4.893546 6.870048 5.983097 4.908914 4.829181 48 H 3.557997 5.131484 4.544760 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724520 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491910909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000014 -0.000020 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1365 732. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000035 0.000000761 0.000000241 2 9 0.000000455 0.000001102 0.000000662 3 9 -0.000000316 0.000000382 -0.000000127 4 8 -0.000000173 -0.000000142 -0.000000019 5 7 0.000000856 0.000000000 0.000000007 6 7 0.000000754 -0.000000522 0.000000453 7 7 0.000000942 -0.000000412 0.000000228 8 7 -0.000000180 0.000000031 0.000000099 9 7 -0.000000451 -0.000002114 -0.000001135 10 6 0.000000864 -0.000001083 0.000000348 11 6 0.000000988 0.000000003 0.000000756 12 6 0.000000277 -0.000000149 0.000000441 13 6 0.000000185 0.000000556 0.000000140 14 6 -0.000000276 0.000000532 0.000000295 15 6 -0.000000557 0.000000963 -0.000000056 16 6 -0.000000254 0.000000512 -0.000000055 17 6 -0.000000165 0.000000290 0.000000007 18 6 -0.000000110 -0.000000096 -0.000000236 19 6 -0.000000458 -0.000001807 -0.000000983 20 6 -0.000000218 -0.000000503 -0.000000257 21 6 -0.000000153 -0.000000728 -0.000000384 22 6 0.000000018 -0.000001103 -0.000000510 23 6 -0.000000437 -0.000001296 -0.000000730 24 6 -0.000000510 -0.000001247 -0.000000750 25 6 -0.000000338 -0.000000750 -0.000000598 26 6 -0.000000140 0.000000555 0.000000252 27 6 -0.000000105 0.000000401 -0.000000042 28 6 -0.000000226 0.000000563 0.000000256 29 6 -0.000000095 0.000000986 0.000000292 30 6 0.000000208 0.000001136 0.000000531 31 6 0.000000120 0.000000931 0.000000601 32 1 0.000001042 -0.000001105 0.000000162 33 1 0.000000955 0.000000142 0.000000677 34 1 -0.000000203 -0.000000128 -0.000000299 35 1 -0.000000021 0.000000996 0.000000314 36 1 0.000000005 0.000000289 0.000000074 37 1 0.000000119 -0.000000460 -0.000000158 38 1 -0.000000017 -0.000001200 -0.000000519 39 1 -0.000000667 -0.000001404 -0.000000947 40 1 -0.000000595 -0.000000664 -0.000000564 41 1 -0.000000300 0.000000089 -0.000000184 42 1 -0.000000081 0.000001108 0.000000408 43 1 0.000000271 0.000001427 0.000000743 44 1 0.000000666 0.000000480 0.000000549 45 1 0.000000518 0.000000101 0.000000368 46 1 -0.000000773 0.000000530 -0.000000263 47 1 -0.000000782 0.000001024 -0.000000081 48 1 -0.000000676 0.000001024 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000071 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= -4.73D-11 DEPred=-6.91D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-9.68054176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415796D-03 Quartic linear search produced a step of -0.25796. 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 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 -0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 0.00000 -0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 -0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 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0.00000 1.00825 D46 3.13812 0.00000 0.00000 -0.00000 0.00000 3.13813 D47 -1.07962 0.00000 0.00000 -0.00000 0.00000 -1.07961 D48 -0.00995 -0.00000 -0.00000 -0.00000 -0.00000 -0.00995 D49 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13613 D50 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 D51 -1.05847 0.00000 0.00000 0.00000 0.00000 -1.05847 D52 -2.10662 -0.00000 0.00000 -0.00000 -0.00000 -2.10662 D53 1.05039 -0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00373 -0.00000 0.00000 -0.00001 -0.00000 1.00372 D55 3.09776 -0.00000 0.00000 -0.00001 -0.00000 3.09775 D56 -1.09494 -0.00000 0.00000 -0.00001 -0.00000 -1.09494 D57 -1.14028 0.00000 0.00000 -0.00001 -0.00000 -1.14028 D58 0.95375 0.00000 0.00000 -0.00001 -0.00000 0.95375 D59 3.04425 0.00000 0.00000 -0.00001 -0.00000 3.04424 D60 3.08035 -0.00000 0.00000 -0.00001 -0.00000 3.08035 D61 -1.10880 -0.00000 0.00000 -0.00001 -0.00000 -1.10881 D62 0.98169 -0.00000 0.00000 -0.00001 -0.00000 0.98169 D63 2.38685 -0.00000 -0.00001 0.00001 -0.00001 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0.00000 -0.00000 0.00000 0.00000 0.00429 D101 -3.12678 0.00000 0.00000 -0.00000 0.00000 -3.12678 D102 0.01496 0.00000 0.00000 0.00000 0.00000 0.01496 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000013 0.000004 NO Predicted change in Energy=-1.578127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.926419 6.673790 2 9 0 -1.988847 10.819407 2.821675 3 9 0 2.368142 9.375469 -0.054396 4 8 0 1.084415 8.418266 4.470432 5 7 0 1.125790 11.197752 5.089104 6 7 0 2.143754 10.918679 5.934762 7 7 0 2.701445 12.623938 4.566407 8 7 0 -0.492435 7.381506 6.490010 9 7 0 3.769469 4.254679 11.989883 10 6 0 3.060375 11.797174 5.582689 11 6 0 1.479457 12.213717 4.284223 12 6 0 -0.101770 10.427962 5.116086 13 6 0 -0.055049 9.191345 4.179924 14 6 0 -1.351272 8.339417 4.374022 15 6 0 -1.369246 7.118146 3.444039 16 6 0 -1.478483 7.879643 5.803463 17 6 0 -2.193908 7.228555 8.034220 18 6 0 -0.874599 7.012625 7.765502 19 6 0 2.985455 4.722427 11.278450 20 6 0 0.120965 6.429659 8.682226 21 6 0 -0.114493 6.371190 10.060153 22 6 0 0.818221 5.809887 10.914098 23 6 0 2.013891 5.301718 10.397132 24 6 0 2.264391 5.361712 9.023638 25 6 0 1.322416 5.922191 8.177891 26 6 0 0.070072 9.649266 2.730204 27 6 0 1.179235 9.294616 1.966532 28 6 0 1.283827 9.733941 0.658677 29 6 0 0.321190 10.524501 0.058038 30 6 0 -0.790605 10.885544 0.808427 31 6 0 -0.892529 10.445723 2.114779 32 1 0 4.019171 11.848606 6.079446 33 1 0 0.823872 12.619186 3.527249 34 1 0 0.912124 7.972864 5.323128 35 1 0 -2.207682 8.975061 4.140859 36 1 0 -2.744180 7.002730 8.934821 37 1 0 -1.027581 6.781925 10.475297 38 1 0 0.628881 5.770675 11.980346 39 1 0 3.191637 4.967508 8.624430 40 1 0 1.511142 5.963317 7.112434 41 1 0 1.954117 8.677036 2.399294 42 1 0 0.441627 10.846929 -0.968926 43 1 0 -1.578957 11.502573 0.394471 44 1 0 -0.929805 11.080976 4.841724 45 1 0 -0.239744 10.104712 6.147104 46 1 0 -0.487266 6.499177 3.616921 47 1 0 -2.260360 6.514505 3.627479 48 1 0 -1.377496 7.428152 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918014 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647688 4.234243 4.799820 0.000000 5 N 5.482248 3.871091 5.596405 2.847807 0.000000 6 N 5.977752 5.174897 6.188850 3.085211 1.352505 7 N 7.665857 5.319705 5.658221 4.506847 2.188586 8 N 2.551354 5.245483 7.415392 2.764059 4.375491 9 N 9.341984 12.661354 13.162480 9.004838 10.139824 10 C 7.255125 5.837283 6.174186 4.069220 2.084599 11 C 6.630315 4.014010 5.260136 3.820495 1.343540 12 C 4.117964 2.996433 5.825985 2.421318 1.449209 13 C 4.045223 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875231 2.438870 3.849319 15 C 3.697718 3.804021 5.594875 2.960447 5.057136 16 C 1.734535 4.218263 7.165789 2.938628 4.278130 17 C 1.718370 6.333001 9.531383 4.986321 5.953875 18 C 2.540023 6.338341 8.789153 4.083020 5.355366 19 C 8.187360 11.551358 12.266429 7.976357 9.148561 20 C 3.984787 7.620188 9.489794 4.756260 6.054330 21 C 4.699642 8.700311 10.839432 6.072305 7.038844 22 C 6.072251 9.922814 11.637161 6.956675 7.940670 23 C 6.758155 10.190896 11.222985 6.760368 7.982925 24 C 6.291549 9.291976 9.926315 5.609506 7.129960 25 C 4.977347 7.977232 8.988282 4.475744 6.116437 26 C 5.273673 2.369966 3.620786 2.360646 3.012766 27 C 6.427594 3.618425 2.346101 2.654524 3.657217 28 C 7.590325 4.070281 1.346371 4.037356 4.668662 29 C 7.836054 3.613990 2.350091 4.948531 5.139288 30 C 6.924174 2.343784 3.605895 4.797233 4.700451 31 C 5.610813 1.356928 4.059894 3.683476 3.672298 32 H 8.043574 6.911483 6.816621 4.792593 3.126666 33 H 6.810142 3.412979 5.072933 4.313375 2.133313 34 H 4.118320 4.772390 5.745003 0.977321 3.240420 35 H 2.847628 2.278102 6.220825 3.355077 4.117227 36 H 2.453609 7.246248 10.609984 6.049186 6.882181 37 H 4.423346 8.706505 11.363620 6.572408 7.290240 38 H 6.768850 10.780698 12.682846 7.975967 8.785743 39 H 7.115211 9.734172 9.768843 5.796879 7.455346 40 H 4.919328 7.364927 7.983777 3.631672 5.625092 41 H 6.569767 4.507229 2.584536 2.261184 3.778255 42 H 8.867653 4.502956 2.590950 5.991511 6.106627 43 H 7.360463 2.554612 4.506179 5.763676 5.426615 44 H 4.183700 2.295776 6.144690 3.359310 2.073718 45 H 3.538522 3.824739 6.766939 2.721897 2.044207 46 H 4.193554 4.642364 5.468545 2.623274 5.181301 47 H 3.433469 4.388077 6.569959 3.939848 5.961138 48 H 4.592859 3.471891 4.882125 3.367063 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433056 0.000000 9 N 9.149662 11.238022 7.628203 0.000000 10 C 1.317537 1.358380 5.739670 9.921904 0.000000 11 C 2.200613 1.319532 5.666049 11.312278 2.087780 12 C 2.439962 3.603120 3.364696 10.017235 3.477301 13 C 3.301193 4.419312 2.967038 9.999653 4.296971 14 C 4.615595 5.900733 2.476408 10.045318 5.734073 15 C 5.743598 6.938586 3.180580 10.374838 6.788863 16 C 4.730072 6.442860 1.300684 8.885559 5.999752 17 C 6.069601 8.068480 2.302822 7.749391 7.381720 18 C 5.264914 7.383030 1.381667 6.857042 6.568151 19 C 8.225386 10.371405 6.488110 1.157412 9.082915 20 C 5.638398 7.871972 2.467405 5.383559 6.859846 21 C 6.542032 8.786786 3.729545 4.825830 7.718082 22 C 7.256071 9.501105 4.874460 3.505118 8.324589 23 C 7.174946 9.385360 5.086531 2.591370 8.152604 24 C 6.358899 8.532166 4.254284 3.505622 7.340906 25 C 5.538150 7.736791 2.876148 4.827002 6.653646 26 C 4.022532 4.375436 4.426656 11.337052 4.657477 27 C 4.394853 4.490084 5.188094 11.514245 4.783103 28 C 5.475414 5.062814 6.534026 12.829535 5.626629 29 C 6.165469 5.513496 7.204905 13.912951 6.296396 30 C 5.906850 5.416534 6.681883 13.776342 6.201185 31 C 4.902548 4.865362 5.356505 12.553124 5.429390 32 H 2.098305 2.151006 6.362242 9.626179 1.081065 33 H 3.229542 2.145963 6.159863 12.257965 3.146822 34 H 3.250974 5.040514 1.919402 8.150763 4.394053 35 H 5.092223 6.131470 3.316625 10.936888 6.147815 36 H 6.944560 8.963027 3.345285 7.701481 8.241138 37 H 6.912782 9.107674 4.065513 5.629620 8.111826 38 H 8.083679 10.306756 5.830602 3.487353 9.119258 39 H 6.614288 8.679214 4.894438 3.488307 7.477551 40 H 5.132515 7.229311 2.532389 5.639946 6.226888 41 H 4.190520 4.564308 4.939429 10.715975 4.592719 42 H 7.110788 6.237344 8.277521 14.915195 7.119303 43 H 6.700324 6.081476 7.437696 14.683024 6.966190 44 H 3.266166 3.955061 4.073600 10.944299 4.121105 45 H 2.527587 4.182785 2.756318 9.188838 3.751504 46 H 5.641511 6.970086 3.005523 9.657331 6.672239 47 H 6.642028 7.926302 3.474382 10.554404 7.748527 48 H 6.090406 6.952466 4.187080 11.338876 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976870 2.526382 1.506942 2.481671 17 C 7.239332 4.809236 4.825231 3.916771 4.664978 18 C 6.686721 4.391036 4.274909 3.672837 4.350960 19 C 10.358893 8.947559 8.922160 8.919694 9.277978 20 C 7.392108 5.362219 5.284753 4.937133 5.489385 21 C 8.368821 6.395417 6.521802 6.142933 6.775346 22 C 9.241294 7.469266 7.585905 7.340151 7.892929 23 C 9.242782 7.657927 7.619933 7.538554 7.942955 24 C 8.368283 6.821626 6.596018 6.599900 6.886240 25 C 7.400582 5.630713 5.344952 5.240325 5.575366 26 C 3.313269 2.515617 1.525463 2.537334 2.997960 27 C 3.739382 3.584012 2.536381 3.621034 3.662623 28 C 4.396834 4.719115 3.806072 4.763637 4.651819 29 C 4.696347 5.076620 4.348426 5.118539 5.091741 30 C 4.358714 4.386320 3.844262 4.417078 4.634065 31 C 3.668597 3.103782 2.557277 3.122684 3.614825 32 H 3.131498 4.464129 5.221924 6.638113 7.639218 33 H 1.080373 2.860538 3.598414 4.874905 5.922679 34 H 4.402956 2.664274 1.930552 2.481557 3.076713 35 H 4.909627 2.738039 2.163824 1.091717 2.153292 36 H 8.162203 5.770380 5.884769 4.952556 5.661488 37 H 8.609239 6.547660 6.810495 6.305245 7.047579 38 H 10.073062 8.327198 8.544900 8.268954 8.869990 39 H 8.618382 7.278157 6.937968 7.076281 7.229339 40 H 6.860560 5.149752 4.633868 4.619326 4.804934 41 H 4.035638 3.830584 2.733478 3.865117 3.816591 42 H 5.526371 6.123577 5.431235 6.168404 6.054531 43 H 4.998979 5.062660 4.689747 5.088637 5.344815 44 H 2.720010 1.089653 2.184922 2.812921 4.225003 45 H 3.297556 1.089277 2.176728 2.737805 4.183528 46 H 6.080235 4.222731 2.784161 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884079 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717554 3.027118 2.500925 3.716496 1.399122 22 C 5.973051 4.402185 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933608 3.763201 2.452099 2.418957 25 C 4.161077 3.753900 2.487165 3.717337 1.398343 26 C 3.869691 6.254441 5.761814 10.288134 6.767203 27 C 4.877259 7.243172 6.561538 10.529917 7.377566 28 C 6.126794 8.530547 7.910204 11.865512 8.754877 29 C 6.576017 8.989352 8.553840 12.909686 9.549055 30 C 5.870179 8.219179 7.962879 12.722579 9.092996 31 C 4.531501 6.861745 6.611895 11.479013 7.764490 32 H 6.786239 7.985510 7.083677 8.881476 7.164877 33 H 5.739796 7.647136 7.230569 11.274412 8.085674 34 H 2.440167 4.189445 3.174844 7.094357 3.780339 35 H 2.120359 4.267169 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820201 2.742017 2.723897 4.581598 2.158321 38 H 6.858762 5.066109 4.644114 2.672999 3.401445 39 H 6.184530 5.870670 4.631904 2.673275 3.401507 40 H 3.784650 4.022178 2.686877 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774558 6.919999 42 H 7.639167 10.054617 9.629360 13.927627 10.618844 43 H 6.510984 8.775600 8.659553 13.611217 9.864638 44 H 3.387406 5.160536 5.010290 9.858592 6.122771 45 H 2.569727 3.956292 3.547289 8.105653 4.479171 46 H 2.769325 4.791361 4.198140 8.597421 5.102165 47 H 2.685114 4.464711 4.392231 9.448146 5.588235 48 H 3.436938 5.698731 5.407193 10.257784 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031687 9.070649 9.025597 7.924991 6.718388 27 C 8.702119 9.608986 9.365624 8.151568 7.069281 28 C 10.082220 10.990389 10.724510 9.489493 8.430273 29 C 10.838917 11.846040 11.706390 10.526748 9.386997 30 C 10.316538 11.422574 11.444980 10.360281 9.132838 31 C 8.963043 10.091861 10.173763 9.140332 7.882236 32 H 7.933177 8.371742 8.094770 7.336710 6.840931 33 H 9.088280 10.046498 10.107264 9.217176 8.168645 34 H 5.104774 5.995518 5.839044 4.726577 3.538823 35 H 6.797031 8.065432 8.393812 7.543028 6.170837 36 H 2.929244 4.246306 5.260327 5.271301 4.275245 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263464 9.056085 8.681115 7.414147 6.432759 42 H 11.915625 12.912006 12.743966 11.543892 10.425598 43 H 11.040886 12.199004 12.304974 11.266945 10.007010 44 H 7.076639 8.228833 8.539773 7.771826 6.543361 45 H 5.409883 6.503003 6.797821 6.086148 4.904888 46 H 6.455275 7.445012 7.325364 6.172361 4.940679 47 H 6.782668 7.941597 8.097424 7.135884 5.821801 48 H 7.837341 8.942438 8.944968 7.838060 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612857 6.429515 7.189275 7.200353 33 H 3.166057 3.689835 4.094497 4.083604 3.606112 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308997 8.318833 9.600986 10.029788 9.215800 37 H 8.331444 9.142360 10.508237 11.151024 10.504486 38 H 10.045937 10.630029 12.013185 12.838807 12.368855 39 H 8.148922 8.191534 9.476911 10.606729 10.581649 40 H 5.904815 6.139058 7.477985 8.484391 8.322672 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975772 4.040428 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319632 3.649040 4.727756 5.433460 5.217266 47 H 4.007836 4.724255 5.633810 5.956961 5.404925 48 H 2.671945 3.194771 3.927324 4.236440 3.850211 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434558 5.024653 4.982096 0.000000 35 H 2.827981 7.126646 4.779799 3.483582 0.000000 36 H 7.861030 8.796511 8.574230 5.230110 5.211525 37 H 9.129071 8.394311 9.261580 5.632552 6.806438 38 H 11.022712 9.124468 10.880945 7.017722 8.931502 39 H 9.437521 7.383175 9.493985 5.012678 8.081803 40 H 7.130649 6.480270 7.591211 2.756578 5.632985 41 H 3.363420 5.278904 4.253267 3.182830 4.521331 42 H 3.383811 7.967543 4.847948 6.933366 6.052490 43 H 2.132504 7.986096 4.103012 6.554082 4.562788 44 H 2.800209 5.158835 2.677558 3.644834 2.561066 45 H 4.099032 4.602619 3.783847 2.559397 3.028846 46 H 4.242157 7.415416 6.259523 2.653523 3.060121 47 H 4.428736 8.596353 6.840297 3.881584 2.514095 48 H 3.069370 7.887896 5.750522 3.754541 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708579 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744391 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814975 10.099491 7.351487 5.456572 42 H 11.091053 12.233278 13.909963 11.582860 9.502732 43 H 9.723369 11.145025 13.113417 11.541138 9.239215 44 H 6.056194 7.087210 9.032647 8.286715 6.107764 45 H 4.864757 5.513153 7.318818 6.656004 4.598763 46 H 5.798904 6.885434 8.468965 6.399647 4.061944 47 H 5.351665 6.963036 8.869688 7.555593 5.164586 48 H 6.691889 8.110852 9.929645 8.105713 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514112 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490850 6.387158 6.050615 4.763283 4.411686 47 H 4.893546 6.870050 5.983099 4.908913 4.829181 48 H 3.557999 5.131485 4.544760 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492658397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000010 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3109. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3109. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2852 2398. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000077 0.000000726 0.000000300 2 9 0.000000346 0.000001138 0.000000670 3 9 -0.000000370 0.000000398 -0.000000085 4 8 -0.000000138 0.000000006 -0.000000083 5 7 0.000000593 -0.000000145 0.000000428 6 7 0.000000744 -0.000000552 0.000000124 7 7 0.000001108 -0.000000455 0.000000540 8 7 -0.000000244 0.000000078 -0.000000090 9 7 -0.000000557 -0.000002072 -0.000001216 10 6 0.000000987 -0.000000821 0.000000264 11 6 0.000000944 -0.000000268 0.000000516 12 6 0.000000560 0.000000207 0.000000405 13 6 0.000000056 0.000000357 0.000000142 14 6 -0.000000239 0.000000690 0.000000162 15 6 -0.000000624 0.000000849 -0.000000048 16 6 -0.000000010 0.000000415 0.000000120 17 6 -0.000000113 0.000000220 0.000000049 18 6 -0.000000111 -0.000000029 -0.000000198 19 6 -0.000000155 -0.000001937 -0.000000749 20 6 -0.000000247 -0.000000525 -0.000000316 21 6 -0.000000117 -0.000000679 -0.000000395 22 6 -0.000000303 -0.000001067 -0.000000497 23 6 -0.000000415 -0.000001310 -0.000000819 24 6 -0.000000465 -0.000001136 -0.000000928 25 6 -0.000000476 -0.000000726 -0.000000574 26 6 0.000000001 0.000000596 0.000000232 27 6 -0.000000163 0.000000378 0.000000024 28 6 -0.000000224 0.000000574 0.000000126 29 6 -0.000000053 0.000000968 0.000000359 30 6 0.000000154 0.000001137 0.000000519 31 6 0.000000183 0.000000929 0.000000474 32 1 0.000001012 -0.000001148 0.000000167 33 1 0.000000904 0.000000216 0.000000631 34 1 -0.000000144 -0.000000200 -0.000000139 35 1 -0.000000039 0.000000923 0.000000360 36 1 -0.000000041 0.000000248 0.000000079 37 1 0.000000072 -0.000000539 -0.000000153 38 1 -0.000000052 -0.000001278 -0.000000497 39 1 -0.000000611 -0.000001340 -0.000000936 40 1 -0.000000521 -0.000000590 -0.000000578 41 1 -0.000000305 0.000000080 -0.000000156 42 1 -0.000000069 0.000001103 0.000000398 43 1 0.000000270 0.000001439 0.000000747 44 1 0.000000635 0.000000454 0.000000578 45 1 0.000000515 0.000000054 0.000000357 46 1 -0.000000773 0.000000551 -0.000000242 47 1 -0.000000775 0.000001052 -0.000000078 48 1 -0.000000656 0.000001030 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000624 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 0.000000062 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= -1.50D-11 DEPred=-1.58D-11 R= 9.51D-01 Trust test= 9.51D-01 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.42533980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 -0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 -0.00000 0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 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0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11458 D5 1.27169 0.00000 0.00000 -0.00000 -0.00000 1.27169 D6 -0.83569 -0.00000 0.00000 -0.00000 -0.00000 -0.83569 D7 -2.93454 0.00000 0.00000 -0.00000 -0.00000 -2.93455 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 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-0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.397130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978140 7.926408 6.673788 2 9 0 -1.988845 10.819413 2.821677 3 9 0 2.368135 9.375460 -0.054399 4 8 0 1.084413 8.418265 4.470432 5 7 0 1.125799 11.197749 5.089101 6 7 0 2.143764 10.918672 5.934757 7 7 0 2.701460 12.623926 4.566398 8 7 0 -0.492435 7.381514 6.490014 9 7 0 3.769472 4.254689 11.989886 10 6 0 3.060388 11.797163 5.582680 11 6 0 1.479469 12.213711 4.284216 12 6 0 -0.101765 10.427966 5.116087 13 6 0 -0.055050 9.191347 4.179926 14 6 0 -1.351275 8.339423 4.374026 15 6 0 -1.369255 7.118153 3.444042 16 6 0 -1.478485 7.879647 5.803466 17 6 0 -2.193913 7.228542 8.034217 18 6 0 -0.874602 7.012624 7.765503 19 6 0 2.985457 4.722436 11.278453 20 6 0 0.120963 6.429660 8.682228 21 6 0 -0.114510 6.371161 10.060151 22 6 0 0.818206 5.809860 10.914096 23 6 0 2.013892 5.301724 10.397135 24 6 0 2.264407 5.361749 9.023645 25 6 0 1.322431 5.922225 8.177897 26 6 0 0.070070 9.649267 2.730205 27 6 0 1.179231 9.294613 1.966531 28 6 0 1.283822 9.733935 0.658675 29 6 0 0.321186 10.524497 0.058037 30 6 0 -0.790607 10.885544 0.808427 31 6 0 -0.892529 10.445726 2.114779 32 1 0 4.019185 11.848591 6.079435 33 1 0 0.823884 12.619181 3.527243 34 1 0 0.912124 7.972867 5.323129 35 1 0 -2.207684 8.975070 4.140865 36 1 0 -2.744188 7.002709 8.934815 37 1 0 -1.027610 6.781870 10.475293 38 1 0 0.628853 5.770624 11.980341 39 1 0 3.191665 4.967571 8.624440 40 1 0 1.511168 5.963375 7.112443 41 1 0 1.954112 8.677031 2.399293 42 1 0 0.441623 10.846924 -0.968928 43 1 0 -1.578958 11.502575 0.394472 44 1 0 -0.929797 11.080982 4.841725 45 1 0 -0.239739 10.104717 6.147104 46 1 0 -0.487276 6.499181 3.616923 47 1 0 -2.260371 6.514514 3.627484 48 1 0 -1.377507 7.428159 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918023 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647692 4.234244 4.799819 0.000000 5 N 5.482264 3.871093 5.596404 2.847806 0.000000 6 N 5.977768 5.174899 6.188848 3.085208 1.352505 7 N 7.665874 5.319707 5.658215 4.506843 2.188586 8 N 2.551354 5.245483 7.415392 2.764058 4.375487 9 N 9.341985 12.661354 13.162479 9.004838 10.139819 10 C 7.255142 5.837285 6.174181 4.069217 2.084599 11 C 6.630331 4.014012 5.260131 3.820491 1.343540 12 C 4.117980 2.996435 5.825984 2.421318 1.449209 13 C 4.045229 2.869670 4.882134 1.407275 2.499331 14 C 2.847134 2.994434 5.875231 2.438870 3.849319 15 C 3.697708 3.804019 5.594874 2.960448 5.057135 16 C 1.734535 4.218265 7.165789 2.938628 4.278132 17 C 1.718370 6.333008 9.531383 4.986324 5.953890 18 C 2.540023 6.338344 8.789153 4.083021 5.355372 19 C 8.187360 11.551359 12.266428 7.976357 9.148557 20 C 3.984786 7.620190 9.489793 4.756261 6.054332 21 C 4.699641 8.700322 10.839441 6.072316 7.038868 22 C 6.072251 9.922823 11.637168 6.956685 7.940688 23 C 6.758155 10.190897 11.222985 6.760368 7.982922 24 C 6.291550 9.291968 9.926305 5.609495 7.129935 25 C 4.977348 7.977223 8.988272 4.475731 6.116410 26 C 5.273678 2.369966 3.620786 2.360646 3.012765 27 C 6.427596 3.618425 2.346101 2.654524 3.657216 28 C 7.590327 4.070281 1.346371 4.037356 4.668662 29 C 7.836057 3.613990 2.350091 4.948531 5.139288 30 C 6.924178 2.343784 3.605895 4.797233 4.700453 31 C 5.610819 1.356928 4.059894 3.683476 3.672299 32 H 8.043589 6.911485 6.816617 4.792590 3.126666 33 H 6.810158 3.412981 5.072928 4.313372 2.133313 34 H 4.118323 4.772391 5.745002 0.977321 3.240416 35 H 2.847629 2.278103 6.220826 3.355077 4.117227 36 H 2.453609 7.246257 10.609984 6.049190 6.882200 37 H 4.423344 8.706525 11.363636 6.572426 7.290283 38 H 6.768848 10.780712 12.682859 7.975981 8.785774 39 H 7.115212 9.734156 9.768825 5.796860 7.455303 40 H 4.919330 7.364909 7.983756 3.631643 5.625042 41 H 6.569767 4.507229 2.584536 2.261183 3.778252 42 H 8.867655 4.502956 2.590950 5.991511 6.106627 43 H 7.360469 2.554612 4.506179 5.763676 5.426617 44 H 4.183719 2.295778 6.144689 3.359310 2.073718 45 H 3.538540 3.824740 6.766939 2.721898 2.044207 46 H 4.193543 4.642362 5.468543 2.623275 5.181300 47 H 3.433454 4.388076 6.569958 3.939849 5.961138 48 H 4.592851 3.471888 4.882125 3.367064 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446273 6.433052 0.000000 9 N 9.149655 11.238014 7.628203 0.000000 10 C 1.317537 1.358380 5.739666 9.921895 0.000000 11 C 2.200613 1.319532 5.666046 11.312271 2.087780 12 C 2.439962 3.603119 3.364694 10.017232 3.477301 13 C 3.301192 4.419311 2.967037 9.999652 4.296970 14 C 4.615594 5.900732 2.476409 10.045319 5.734072 15 C 5.743597 6.938583 3.180584 10.374844 6.788862 16 C 4.730074 6.442861 1.300683 8.885559 5.999754 17 C 6.069616 8.068496 2.302822 7.749392 7.381736 18 C 5.264920 7.383035 1.381667 6.857043 6.568157 19 C 8.225380 10.371398 6.488111 1.157412 9.082908 20 C 5.638400 7.871973 2.467405 5.383560 6.859848 21 C 6.542059 8.786813 3.729547 4.825831 7.718110 22 C 7.256093 9.501128 4.874462 3.505118 8.324613 23 C 7.174942 9.385355 5.086531 2.591370 8.152598 24 C 6.358867 8.532133 4.254282 3.505622 7.340871 25 C 5.538118 7.736759 2.876145 4.827002 6.653611 26 C 4.022531 4.375433 4.426656 11.337052 4.657475 27 C 4.394851 4.490080 5.188094 11.514245 4.783100 28 C 5.475413 5.062810 6.534026 12.829534 5.626626 29 C 6.165469 5.513495 7.204905 13.912951 6.296395 30 C 5.906851 5.416535 6.681883 13.776342 6.201186 31 C 4.902549 4.865362 5.356505 12.553124 5.429390 32 H 2.098305 2.151006 6.362238 9.626169 1.081065 33 H 3.229542 2.145963 6.159860 12.257959 3.146822 34 H 3.250969 5.040508 1.919402 8.150763 4.394047 35 H 5.092223 6.131470 3.316624 10.936888 6.147814 36 H 6.944580 8.963048 3.345285 7.701482 8.241159 37 H 6.912830 9.107724 4.065517 5.629620 8.111878 38 H 8.083715 10.306794 5.830604 3.487353 9.119299 39 H 6.614235 8.679158 4.894435 3.488308 7.477491 40 H 5.132456 7.229252 2.532384 5.639946 6.226825 41 H 4.190517 4.564302 4.939429 10.715975 4.592714 42 H 7.110788 6.237342 8.277521 14.915194 7.119301 43 H 6.700326 6.081478 7.437695 14.683024 6.966191 44 H 3.266166 3.955062 4.073599 10.944296 4.121106 45 H 2.527588 4.182786 2.756316 9.188835 3.751505 46 H 5.641510 6.970082 3.005527 9.657338 6.672237 47 H 6.642027 7.926300 3.474387 10.554411 7.748525 48 H 6.090405 6.952463 4.187084 11.338882 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918817 2.562575 1.535153 0.000000 16 C 5.462757 2.976874 2.526382 1.506942 2.481670 17 C 7.239347 4.809250 4.825236 3.916771 4.664971 18 C 6.686727 4.391042 4.274912 3.672837 4.350959 19 C 10.358887 8.947557 8.922160 8.919695 9.277983 20 C 7.392110 5.362222 5.284754 4.937133 5.489386 21 C 8.368846 6.395436 6.521813 6.142936 6.775344 22 C 9.241314 7.469281 7.585914 7.340154 7.892929 23 C 9.242778 7.657926 7.619933 7.538555 7.942959 24 C 8.368255 6.821608 6.596008 6.599898 6.886249 25 C 7.400554 5.630693 5.344940 5.240323 5.575374 26 C 3.313266 2.515617 1.525463 2.537334 2.997959 27 C 3.739377 3.584011 2.536381 3.621034 3.662622 28 C 4.396830 4.719115 3.806072 4.763637 4.651817 29 C 4.696345 5.076620 4.348426 5.118539 5.091739 30 C 4.358713 4.386321 3.844262 4.417078 4.634063 31 C 3.668597 3.103783 2.557277 3.122684 3.614823 32 H 3.131498 4.464129 5.221922 6.638111 7.639216 33 H 1.080374 2.860538 3.598412 4.874904 5.922676 34 H 4.402951 2.664272 1.930552 2.481559 3.076717 35 H 4.909627 2.738039 2.163824 1.091717 2.153292 36 H 8.162223 5.770396 5.884775 4.952555 5.661480 37 H 8.609284 6.547694 6.810514 6.305251 7.047573 38 H 10.073095 8.327222 8.544914 8.268958 8.869987 39 H 8.618335 7.278127 6.937949 7.076278 7.229350 40 H 6.860508 5.149715 4.633843 4.619320 4.804947 41 H 4.035632 3.830583 2.733478 3.865117 3.816591 42 H 5.526369 6.123577 5.431235 6.168404 6.054529 43 H 4.998980 5.062661 4.689748 5.088637 5.344812 44 H 2.720010 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183529 46 H 6.080232 4.222731 2.784160 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171192 1.091842 48 H 5.884076 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226148 0.000000 21 C 4.717555 3.027116 2.500925 3.716497 1.399122 22 C 5.973052 4.402184 3.771721 2.451984 2.418995 23 C 6.320141 5.196310 4.265684 1.433958 2.792190 24 C 5.542436 4.933609 3.763201 2.452100 2.418957 25 C 4.161075 3.753902 2.487165 3.717338 1.398343 26 C 3.869692 6.254445 5.761816 10.288134 6.767203 27 C 4.877259 7.243174 6.561538 10.529917 7.377566 28 C 6.126794 8.530549 7.910205 11.865512 8.754878 29 C 6.576018 8.989355 8.553842 12.909686 9.549055 30 C 5.870180 8.219183 7.962881 12.722579 9.092998 31 C 4.531502 6.861750 6.611898 11.479013 7.764492 32 H 6.786240 7.985525 7.083682 8.881467 7.164878 33 H 5.739798 7.647151 7.230574 11.274407 8.085676 34 H 2.440168 4.189449 3.174846 7.094357 3.780340 35 H 2.120359 4.267170 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205162 6.597053 2.932793 37 H 4.820204 2.742012 2.723898 4.581598 2.158322 38 H 6.858763 5.066106 4.644114 2.673000 3.401445 39 H 6.184527 5.870673 4.631904 2.673275 3.401508 40 H 3.784646 4.022181 2.686878 4.590108 2.148096 41 H 4.899687 7.145390 6.290317 9.774558 6.919999 42 H 7.639167 10.054619 9.629361 13.927627 10.618845 43 H 6.510985 8.775605 8.659555 13.611217 9.864639 44 H 3.387411 5.160552 5.010296 9.858590 6.122774 45 H 2.569730 3.956308 3.547296 8.105651 4.479174 46 H 2.769324 4.791354 4.198139 8.597427 5.102167 47 H 2.685113 4.464700 4.392229 9.448152 5.588237 48 H 3.436937 5.698725 5.407192 10.257789 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031698 9.070658 9.025597 7.924981 6.718378 27 C 8.702128 9.608994 9.365624 8.151558 7.069270 28 C 10.082229 10.990397 10.724509 9.489483 8.430262 29 C 10.838927 11.846048 11.706390 10.526738 9.386987 30 C 10.316548 11.422583 11.444981 10.360272 9.132828 31 C 8.963053 10.091870 10.173763 9.140322 7.882227 32 H 7.933207 8.371767 8.094763 7.336671 6.840894 33 H 9.088302 10.046517 10.107261 9.217151 8.168620 34 H 5.104784 5.995526 5.839044 4.726566 3.538811 35 H 6.797033 8.065433 8.393812 7.543025 6.170834 36 H 2.929239 4.246303 5.260328 5.271305 4.275249 37 H 1.083871 2.131756 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388172 2.140564 1.082823 41 H 8.263473 9.056093 8.681114 7.414136 6.432747 42 H 11.915634 12.912014 12.743966 11.543882 10.425588 43 H 11.040896 12.199012 12.304975 11.266936 10.007001 44 H 7.076658 8.228848 8.539773 7.771810 6.543344 45 H 5.409904 6.503019 6.797820 6.086130 4.904868 46 H 6.455273 7.445011 7.325369 6.172371 4.940689 47 H 6.782660 7.941592 8.097429 7.135898 5.821815 48 H 7.837340 8.942438 8.944972 7.838067 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612853 6.429512 7.189274 7.200353 33 H 3.166054 3.689830 4.094492 4.083601 3.606111 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.309002 8.318836 9.600987 10.029791 9.215805 37 H 8.331462 9.142377 10.508254 11.151042 10.504504 38 H 10.045951 10.630043 12.013199 12.838820 12.368870 39 H 8.148904 8.191516 9.476893 10.606712 10.581633 40 H 5.904793 6.139035 7.477964 8.484371 8.322652 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975772 4.040428 45 H 3.461014 4.488534 5.708027 6.129241 5.423525 46 H 3.319630 3.649038 4.727754 5.433457 5.217263 47 H 4.007835 4.724254 5.633809 5.956959 5.404923 48 H 2.671944 3.194771 3.927323 4.236437 3.850208 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108865 4.161424 0.000000 34 H 4.434559 5.024646 4.982092 0.000000 35 H 2.827982 7.126645 4.779800 3.483584 0.000000 36 H 7.861036 8.796532 8.574249 5.230114 5.211525 37 H 9.129089 8.394365 9.261622 5.632569 6.806443 38 H 11.022726 9.124512 10.880977 7.017734 8.931506 39 H 9.437505 7.383107 9.493943 5.012660 8.081797 40 H 7.130630 6.480202 7.591165 2.756548 5.632978 41 H 3.363420 5.278898 4.253262 3.182829 4.521332 42 H 3.383811 7.967541 4.847945 6.933366 6.052492 43 H 2.132504 7.986097 4.103013 6.554082 4.562789 44 H 2.800209 5.158835 2.677559 3.644833 2.561067 45 H 4.099032 4.602620 3.783847 2.559396 3.028845 46 H 4.242155 7.415413 6.259520 2.653528 3.060121 47 H 4.428734 8.596352 6.840295 3.881588 2.514094 48 H 3.069368 7.887894 5.750518 3.754545 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708574 2.455944 0.000000 39 H 6.282712 4.951729 4.298252 0.000000 40 H 4.744398 4.292329 4.950966 2.470187 0.000000 41 H 8.221339 8.814991 10.099504 7.351468 5.456548 42 H 11.091055 12.233295 13.909977 11.582842 9.502713 43 H 9.723375 11.145044 13.113431 11.541122 9.239197 44 H 6.056213 7.087244 9.032671 8.286687 6.107732 45 H 4.864776 5.513191 7.318843 6.655974 4.598725 46 H 5.798894 6.885428 8.468962 6.399662 4.061962 47 H 5.351652 6.963021 8.869679 7.555613 5.164611 48 H 6.691881 8.110848 9.929644 8.105723 5.719949 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974886 4.514113 0.000000 45 H 4.571362 7.187005 6.069621 1.770110 0.000000 46 H 3.490849 6.387155 6.050612 4.763283 4.411687 47 H 4.893546 6.870047 5.983097 4.908914 4.829182 48 H 3.558000 5.131482 4.544756 4.417724 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491958386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2968 2762. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000072 0.000000739 0.000000239 2 9 0.000000428 0.000001085 0.000000671 3 9 -0.000000352 0.000000390 -0.000000102 4 8 -0.000000155 -0.000000105 -0.000000034 5 7 0.000000869 -0.000000072 0.000000150 6 7 0.000000777 -0.000000551 0.000000401 7 7 0.000000975 -0.000000556 0.000000294 8 7 -0.000000164 0.000000026 -0.000000001 9 7 -0.000000411 -0.000002149 -0.000001097 10 6 0.000000889 -0.000000932 0.000000369 11 6 0.000000905 0.000000094 0.000000620 12 6 0.000000336 -0.000000033 0.000000387 13 6 0.000000152 0.000000439 0.000000138 14 6 -0.000000213 0.000000601 0.000000256 15 6 -0.000000568 0.000000897 -0.000000043 16 6 -0.000000344 0.000000512 -0.000000059 17 6 -0.000000115 0.000000288 0.000000018 18 6 -0.000000176 -0.000000109 -0.000000136 19 6 -0.000000589 -0.000001702 -0.000001100 20 6 -0.000000219 -0.000000486 -0.000000300 21 6 -0.000000093 -0.000000696 -0.000000330 22 6 0.000000033 -0.000001150 -0.000000536 23 6 -0.000000400 -0.000001321 -0.000000745 24 6 -0.000000500 -0.000001221 -0.000000667 25 6 -0.000000342 -0.000000804 -0.000000578 26 6 -0.000000110 0.000000561 0.000000237 27 6 -0.000000133 0.000000388 -0.000000016 28 6 -0.000000179 0.000000566 0.000000183 29 6 -0.000000083 0.000000978 0.000000310 30 6 0.000000181 0.000001145 0.000000545 31 6 0.000000122 0.000000942 0.000000571 32 1 0.000001017 -0.000001127 0.000000163 33 1 0.000000957 0.000000166 0.000000692 34 1 -0.000000206 -0.000000100 -0.000000255 35 1 -0.000000022 0.000000966 0.000000340 36 1 -0.000000010 0.000000274 0.000000081 37 1 0.000000088 -0.000000471 -0.000000154 38 1 -0.000000023 -0.000001198 -0.000000533 39 1 -0.000000681 -0.000001398 -0.000000951 40 1 -0.000000575 -0.000000661 -0.000000577 41 1 -0.000000304 0.000000084 -0.000000176 42 1 -0.000000074 0.000001109 0.000000402 43 1 0.000000275 0.000001432 0.000000743 44 1 0.000000661 0.000000485 0.000000579 45 1 0.000000533 0.000000065 0.000000355 46 1 -0.000000790 0.000000535 -0.000000278 47 1 -0.000000781 0.000001050 -0.000000070 48 1 -0.000000657 0.000001023 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002149 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000063 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 DE= 3.14D-11 DEPred=-1.40D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-7.75348227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -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 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.590282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978133 7.926422 6.673790 2 9 0 -1.988846 10.819408 2.821676 3 9 0 2.368141 9.375469 -0.054398 4 8 0 1.084416 8.418267 4.470433 5 7 0 1.125789 11.197753 5.089104 6 7 0 2.143753 10.918682 5.934763 7 7 0 2.701444 12.623938 4.566404 8 7 0 -0.492434 7.381506 6.490010 9 7 0 3.769467 4.254676 11.989883 10 6 0 3.060374 11.797177 5.582687 11 6 0 1.479455 12.213718 4.284221 12 6 0 -0.101770 10.427962 5.116087 13 6 0 -0.055048 9.191345 4.179925 14 6 0 -1.351271 8.339416 4.374022 15 6 0 -1.369242 7.118145 3.444040 16 6 0 -1.478482 7.879643 5.803463 17 6 0 -2.193907 7.228557 8.034220 18 6 0 -0.874599 7.012626 7.765502 19 6 0 2.985454 4.722425 11.278450 20 6 0 0.120964 6.429658 8.682227 21 6 0 -0.114493 6.371191 10.060154 22 6 0 0.818221 5.809887 10.914099 23 6 0 2.013890 5.301716 10.397133 24 6 0 2.264390 5.361708 9.023639 25 6 0 1.322415 5.922189 8.177891 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179235 9.294617 1.966531 28 6 0 1.283826 9.733941 0.658676 29 6 0 0.321189 10.524502 0.058038 30 6 0 -0.790606 10.885545 0.808428 31 6 0 -0.892529 10.445724 2.114779 32 1 0 4.019170 11.848610 6.079445 33 1 0 0.823870 12.619185 3.527246 34 1 0 0.912124 7.972863 5.323127 35 1 0 -2.207681 8.975059 4.140857 36 1 0 -2.744180 7.002733 8.934822 37 1 0 -1.027580 6.781928 10.475298 38 1 0 0.628881 5.770676 11.980346 39 1 0 3.191634 4.967503 8.624430 40 1 0 1.511141 5.963314 7.112434 41 1 0 1.954116 8.677035 2.399293 42 1 0 0.441625 10.846930 -0.968926 43 1 0 -1.578958 11.502575 0.394473 44 1 0 -0.929806 11.080975 4.841725 45 1 0 -0.239744 10.104712 6.147104 46 1 0 -0.487263 6.499175 3.616925 47 1 0 -2.260357 6.514503 3.627478 48 1 0 -1.377489 7.428149 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918012 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647688 4.234243 4.799820 0.000000 5 N 5.482246 3.871088 5.596406 2.847808 0.000000 6 N 5.977751 5.174895 6.188853 3.085212 1.352506 7 N 7.665855 5.319702 5.658220 4.506846 2.188586 8 N 2.551354 5.245483 7.415393 2.764060 4.375492 9 N 9.341984 12.661354 13.162482 9.004839 10.139828 10 C 7.255124 5.837280 6.174187 4.069220 2.084599 11 C 6.630312 4.014007 5.260136 3.820494 1.343540 12 C 4.117962 2.996432 5.825986 2.421318 1.449209 13 C 4.045222 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994435 5.875231 2.438870 3.849319 15 C 3.697720 3.804024 5.594874 2.960446 5.057135 16 C 1.734535 4.218263 7.165789 2.938628 4.278129 17 C 1.718370 6.332999 9.531383 4.986321 5.953874 18 C 2.540023 6.338340 8.789154 4.083020 5.355367 19 C 8.187360 11.551359 12.266432 7.976359 9.148565 20 C 3.984787 7.620187 9.489795 4.756261 6.054332 21 C 4.699642 8.700310 10.839433 6.072305 7.038845 22 C 6.072252 9.922813 11.637162 6.956676 7.940671 23 C 6.758155 10.190896 11.222987 6.760369 7.982928 24 C 6.291549 9.291977 9.926318 5.609508 7.129965 25 C 4.977347 7.977233 8.988285 4.475745 6.116441 26 C 5.273672 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654525 3.657218 28 C 7.590324 4.070281 1.346371 4.037357 4.668663 29 C 7.836053 3.613990 2.350091 4.948532 5.139287 30 C 6.924172 2.343784 3.605895 4.797233 4.700450 31 C 5.610812 1.356928 4.059894 3.683476 3.672296 32 H 8.043572 6.911481 6.816623 4.792593 3.126666 33 H 6.810139 3.412975 5.072932 4.313374 2.133313 34 H 4.118319 4.772389 5.745003 0.977321 3.240422 35 H 2.847628 2.278102 6.220823 3.355077 4.117228 36 H 2.453609 7.246246 10.609984 6.049186 6.882180 37 H 4.423346 8.706504 11.363620 6.572408 7.290240 38 H 6.768850 10.780697 12.682848 7.975967 8.785744 39 H 7.115211 9.734173 9.768847 5.796882 7.455352 40 H 4.919328 7.364928 7.983780 3.631675 5.625097 41 H 6.569766 4.507229 2.584536 2.261185 3.778257 42 H 8.867651 4.502956 2.590950 5.991512 6.106626 43 H 7.360461 2.554612 4.506179 5.763676 5.426613 44 H 4.183696 2.295774 6.144690 3.359310 2.073718 45 H 3.538520 3.824738 6.766940 2.721897 2.044207 46 H 4.193554 4.642368 5.468547 2.623273 5.181301 47 H 3.433473 4.388079 6.569956 3.939847 5.961138 48 H 4.592861 3.471896 4.882121 3.367060 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446279 6.433057 0.000000 9 N 9.149667 11.238027 7.628203 0.000000 10 C 1.317537 1.358380 5.739672 9.921909 0.000000 11 C 2.200613 1.319532 5.666050 11.312282 2.087780 12 C 2.439962 3.603120 3.364696 10.017236 3.477301 13 C 3.301193 4.419311 2.967039 9.999654 4.296971 14 C 4.615595 5.900732 2.476408 10.045317 5.734073 15 C 5.743598 6.938584 3.180579 10.374836 6.788862 16 C 4.730073 6.442859 1.300684 8.885559 5.999752 17 C 6.069600 8.068479 2.302822 7.749392 7.381719 18 C 5.264916 7.383031 1.381667 6.857042 6.568153 19 C 8.225391 10.371410 6.488110 1.157412 9.082921 20 C 5.638401 7.871974 2.467405 5.383559 6.859849 21 C 6.542033 8.786788 3.729545 4.825830 7.718083 22 C 7.256074 9.501108 4.874460 3.505118 8.324592 23 C 7.174950 9.385364 5.086531 2.591370 8.152608 24 C 6.358904 8.532171 4.254284 3.505622 7.340912 25 C 5.538155 7.736795 2.876148 4.827002 6.653651 26 C 4.022532 4.375434 4.426657 11.337054 4.657476 27 C 4.394855 4.490083 5.188095 11.514247 4.783104 28 C 5.475416 5.062812 6.534027 12.829537 5.626629 29 C 6.165470 5.513494 7.204906 13.912953 6.296395 30 C 5.906850 5.416531 6.681884 13.776343 6.201183 31 C 4.902547 4.865359 5.356505 12.553125 5.429388 32 H 2.098305 2.151006 6.362245 9.626186 1.081065 33 H 3.229542 2.145963 6.159863 12.257968 3.146822 34 H 3.250978 5.040515 1.919402 8.150765 4.394056 35 H 5.092225 6.131470 3.316625 10.936888 6.147815 36 H 6.944559 8.963026 3.345285 7.701481 8.241137 37 H 6.912781 9.107674 4.065513 5.629620 8.111826 38 H 8.083680 10.306758 5.830602 3.487353 9.119260 39 H 6.614295 8.679220 4.894438 3.488307 7.477558 40 H 5.132522 7.229316 2.532389 5.639946 6.226894 41 H 4.190524 4.564309 4.939430 10.715978 4.592722 42 H 7.110789 6.237341 8.277522 14.915197 7.119302 43 H 6.700323 6.081473 7.437696 14.683025 6.966187 44 H 3.266166 3.955062 4.073599 10.944300 4.121105 45 H 2.527586 4.182786 2.756319 9.188839 3.751503 46 H 5.641512 6.970085 3.005520 9.657326 6.672239 47 H 6.642028 7.926301 3.474382 10.554403 7.748527 48 H 6.090405 6.952463 4.187079 11.338872 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976870 2.526381 1.506942 2.481671 17 C 7.239331 4.809235 4.825231 3.916771 4.664978 18 C 6.686722 4.391036 4.274909 3.672836 4.350959 19 C 10.358897 8.947560 8.922161 8.919694 9.277975 20 C 7.392110 5.362220 5.284753 4.937133 5.489383 21 C 8.368822 6.395417 6.521802 6.142933 6.775345 22 C 9.241296 7.469267 7.585905 7.340151 7.892928 23 C 9.242785 7.657928 7.619934 7.538554 7.942952 24 C 8.368287 6.821628 6.596020 6.599900 6.886237 25 C 7.400585 5.630714 5.344953 5.240325 5.575363 26 C 3.313267 2.515617 1.525463 2.537334 2.997960 27 C 3.739381 3.584013 2.536381 3.621033 3.662621 28 C 4.396833 4.719116 3.806072 4.763637 4.651818 29 C 4.696345 5.076620 4.348426 5.118539 5.091742 30 C 4.358711 4.386320 3.844262 4.417078 4.634067 31 C 3.668595 3.103781 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221924 6.638113 7.639217 33 H 1.080373 2.860539 3.598413 4.874904 5.922677 34 H 4.402958 2.664275 1.930552 2.481556 3.076709 35 H 4.909627 2.738040 2.163824 1.091717 2.153292 36 H 8.162202 5.770378 5.884768 4.952556 5.661489 37 H 8.609239 6.547659 6.810495 6.305245 7.047578 38 H 10.073063 8.327198 8.544900 8.268954 8.869988 39 H 8.618387 7.278160 6.937969 7.076281 7.229335 40 H 6.860564 5.149755 4.633870 4.619325 4.804930 41 H 4.035639 3.830585 2.733478 3.865117 3.816588 42 H 5.526369 6.123577 5.431235 6.168404 6.054532 43 H 4.998976 5.062659 4.689747 5.088637 5.344817 44 H 2.720010 1.089653 2.184922 2.812921 4.225003 45 H 3.297557 1.089277 2.176728 2.737806 4.183528 46 H 6.080235 4.222731 2.784162 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244453 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717554 3.027118 2.500925 3.716497 1.399122 22 C 5.973051 4.402186 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933608 3.763201 2.452099 2.418957 25 C 4.161077 3.753900 2.487165 3.717337 1.398343 26 C 3.869691 6.254440 5.761815 10.288135 6.767203 27 C 4.877259 7.243172 6.561538 10.529919 7.377567 28 C 6.126794 8.530547 7.910205 11.865515 8.754879 29 C 6.576017 8.989352 8.553841 12.909688 9.549056 30 C 5.870178 8.219178 7.962879 12.722580 9.092997 31 C 4.531501 6.861744 6.611895 11.479014 7.764491 32 H 6.786239 7.985510 7.083679 8.881483 7.164880 33 H 5.739795 7.647135 7.230569 11.274415 8.085675 34 H 2.440167 4.189446 3.174844 7.094359 3.780340 35 H 2.120359 4.267170 4.332009 9.797897 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820201 2.742017 2.723897 4.581598 2.158321 38 H 6.858762 5.066109 4.644115 2.672999 3.401445 39 H 6.184530 5.870671 4.631904 2.673275 3.401508 40 H 3.784649 4.022177 2.686877 4.590108 2.148096 41 H 4.899688 7.145390 6.290317 9.774561 6.920000 42 H 7.639166 10.054616 9.629361 13.927630 10.618845 43 H 6.510983 8.775599 8.659552 13.611218 9.864638 44 H 3.387405 5.160534 5.010289 9.858593 6.122771 45 H 2.569727 3.956291 3.547289 8.105654 4.479172 46 H 2.769324 4.791360 4.198137 8.597416 5.102161 47 H 2.685116 4.464714 4.392231 9.448145 5.588236 48 H 3.436938 5.698731 5.407191 10.257780 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031688 9.070650 9.025598 7.924992 6.718390 27 C 8.702119 9.608987 9.365626 8.151570 7.069283 28 C 10.082221 10.990390 10.724512 9.489496 8.430275 29 C 10.838917 11.846041 11.706392 10.526750 9.386999 30 C 10.316538 11.422574 11.444981 10.360283 9.132839 31 C 8.963043 10.091861 10.173763 9.140333 7.882237 32 H 7.933179 8.371745 8.094775 7.336717 6.840937 33 H 9.088280 10.046500 10.107267 9.217179 8.168647 34 H 5.104775 5.995519 5.839045 4.726578 3.538825 35 H 6.797032 8.065432 8.393813 7.543028 6.170838 36 H 2.929244 4.246306 5.260327 5.271301 4.275245 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263465 9.056087 8.681117 7.414150 6.432761 42 H 11.915625 12.912007 12.743968 11.543894 10.425600 43 H 11.040885 12.199004 12.304975 11.266946 10.007011 44 H 7.076638 8.228833 8.539774 7.771828 6.543362 45 H 5.409883 6.503003 6.797822 6.086150 4.904889 46 H 6.455272 7.445008 7.325359 6.172355 4.940673 47 H 6.782668 7.941597 8.097423 7.135882 5.821800 48 H 7.837339 8.942435 8.944965 7.838055 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612858 6.429515 7.189275 7.200351 33 H 3.166054 3.689833 4.094495 4.083600 3.606108 34 H 3.200410 3.617335 4.999666 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094282 36 H 7.308997 8.318833 9.600985 10.029787 9.215799 37 H 8.331443 9.142360 10.508237 11.151024 10.504485 38 H 10.045937 10.630030 12.013186 12.838807 12.368855 39 H 8.148924 8.191537 9.476914 10.606732 10.581651 40 H 5.904817 6.139060 7.477988 8.484393 8.322673 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920627 4.975772 4.040427 45 H 3.461014 4.488535 5.708027 6.129241 5.423524 46 H 3.319634 3.649042 4.727759 5.433463 5.217271 47 H 4.007835 4.724253 5.633808 5.956959 5.404925 48 H 2.671944 3.194767 3.927321 4.236440 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434558 5.024655 4.982096 0.000000 35 H 2.827980 7.126647 4.779799 3.483582 0.000000 36 H 7.861029 8.796510 8.574228 5.230110 5.211525 37 H 9.129070 8.394312 9.261580 5.632553 6.806439 38 H 11.022712 9.124471 10.880946 7.017722 8.931503 39 H 9.437523 7.383184 9.493989 5.012680 8.081803 40 H 7.130651 6.480277 7.591214 2.756580 5.632985 41 H 3.363420 5.278906 4.253267 3.182830 4.521329 42 H 3.383811 7.967542 4.847944 6.933366 6.052488 43 H 2.132504 7.986093 4.103007 6.554082 4.562787 44 H 2.800208 5.158835 2.677559 3.644834 2.561067 45 H 4.099031 4.602619 3.783847 2.559398 3.028848 46 H 4.242161 7.415415 6.259523 2.653519 3.060121 47 H 4.428737 8.596353 6.840296 3.881582 2.514094 48 H 3.069373 7.887893 5.750519 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282706 4.951729 4.298252 0.000000 40 H 4.744391 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814976 10.099493 7.351491 5.456575 42 H 11.091052 12.233278 13.909964 11.582863 9.502735 43 H 9.723368 11.145024 13.113416 11.541140 9.239217 44 H 6.056191 7.087208 9.032646 8.286717 6.107766 45 H 4.864756 5.513152 7.318818 6.656007 4.598765 46 H 5.798902 6.885431 8.468961 6.399641 4.061939 47 H 5.351668 6.963038 8.869689 7.555590 5.164584 48 H 6.691890 8.110851 9.929643 8.105708 5.719934 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974887 4.514111 0.000000 45 H 4.571364 7.187005 6.069619 1.770110 0.000000 46 H 3.490850 6.387162 6.050620 4.763283 4.411685 47 H 4.893543 6.870048 5.983100 4.908913 4.829182 48 H 3.557993 5.131484 4.544764 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492687033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000007 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3160 1680. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3077 1616. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000242 0.000000708 0.000000319 2 9 0.000000255 0.000001158 0.000000692 3 9 -0.000000411 0.000000410 -0.000000053 4 8 -0.000000117 0.000000024 -0.000000130 5 7 0.000000566 -0.000000183 0.000000633 6 7 0.000000571 -0.000000597 -0.000000121 7 7 0.000001193 -0.000000378 0.000000639 8 7 -0.000000306 0.000000078 -0.000000110 9 7 -0.000000472 -0.000002134 -0.000001136 10 6 0.000001062 -0.000000708 0.000000254 11 6 0.000000868 -0.000000521 0.000000469 12 6 0.000000725 0.000000446 0.000000423 13 6 0.000000000 0.000000288 0.000000184 14 6 -0.000000192 0.000000726 0.000000027 15 6 -0.000000651 0.000000795 -0.000000053 16 6 0.000000188 0.000000308 0.000000327 17 6 -0.000000105 0.000000224 0.000000124 18 6 -0.000000049 0.000000051 -0.000000432 19 6 -0.000000439 -0.000001744 -0.000001010 20 6 -0.000000256 -0.000000546 -0.000000308 21 6 -0.000000108 -0.000000665 -0.000000333 22 6 -0.000000243 -0.000001095 -0.000000538 23 6 -0.000000240 -0.000001416 -0.000000702 24 6 -0.000000479 -0.000001144 -0.000000808 25 6 -0.000000483 -0.000000733 -0.000000599 26 6 0.000000052 0.000000575 0.000000236 27 6 -0.000000191 0.000000374 0.000000050 28 6 -0.000000217 0.000000594 0.000000047 29 6 -0.000000043 0.000000946 0.000000416 30 6 0.000000145 0.000001131 0.000000522 31 6 0.000000259 0.000000914 0.000000365 32 1 0.000001022 -0.000001156 0.000000182 33 1 0.000000911 0.000000250 0.000000621 34 1 -0.000000141 -0.000000186 -0.000000085 35 1 -0.000000044 0.000000941 0.000000381 36 1 -0.000000066 0.000000238 0.000000085 37 1 0.000000060 -0.000000537 -0.000000159 38 1 -0.000000071 -0.000001270 -0.000000512 39 1 -0.000000629 -0.000001330 -0.000000954 40 1 -0.000000516 -0.000000584 -0.000000579 41 1 -0.000000297 0.000000079 -0.000000136 42 1 -0.000000063 0.000001103 0.000000404 43 1 0.000000273 0.000001439 0.000000749 44 1 0.000000637 0.000000443 0.000000602 45 1 0.000000497 0.000000014 0.000000321 46 1 -0.000000782 0.000000575 -0.000000259 47 1 -0.000000777 0.000001063 -0.000000055 48 1 -0.000000655 0.000001033 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000072 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= -5.14D-11 DEPred=-1.59D-11 R= 3.23D+00 Trust test= 3.23D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-9.11930748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.796574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978142 7.926402 6.673786 2 9 0 -1.988846 10.819414 2.821677 3 9 0 2.368134 9.375461 -0.054400 4 8 0 1.084412 8.418265 4.470431 5 7 0 1.125800 11.197746 5.089103 6 7 0 2.143763 10.918668 5.934761 7 7 0 2.701466 12.623920 4.566402 8 7 0 -0.492436 7.381515 6.490013 9 7 0 3.769475 4.254698 11.989888 10 6 0 3.060390 11.797156 5.582686 11 6 0 1.479475 12.213706 4.284218 12 6 0 -0.101765 10.427965 5.116086 13 6 0 -0.055051 9.191347 4.179925 14 6 0 -1.351277 8.339424 4.374026 15 6 0 -1.369257 7.118154 3.444040 16 6 0 -1.478486 7.879646 5.803465 17 6 0 -2.193914 7.228537 8.034215 18 6 0 -0.874602 7.012622 7.765502 19 6 0 2.985459 4.722443 11.278454 20 6 0 0.120963 6.429660 8.682227 21 6 0 -0.114509 6.371162 10.060151 22 6 0 0.818206 5.809863 10.914096 23 6 0 2.013894 5.301729 10.397135 24 6 0 2.264409 5.361753 9.023645 25 6 0 1.322432 5.922227 8.177897 26 6 0 0.070069 9.649267 2.730204 27 6 0 1.179230 9.294614 1.966530 28 6 0 1.283821 9.733936 0.658674 29 6 0 0.321185 10.524499 0.058037 30 6 0 -0.790608 10.885545 0.808427 31 6 0 -0.892530 10.445726 2.114779 32 1 0 4.019186 11.848582 6.079444 33 1 0 0.823893 12.619178 3.527243 34 1 0 0.912123 7.972866 5.323128 35 1 0 -2.207685 8.975071 4.140866 36 1 0 -2.744189 7.002702 8.934812 37 1 0 -1.027610 6.781870 10.475291 38 1 0 0.628854 5.770627 11.980341 39 1 0 3.191667 4.967576 8.624440 40 1 0 1.511170 5.963376 7.112443 41 1 0 1.954110 8.677031 2.399292 42 1 0 0.441621 10.846926 -0.968928 43 1 0 -1.578959 11.502577 0.394472 44 1 0 -0.929796 11.080984 4.841723 45 1 0 -0.239741 10.104717 6.147103 46 1 0 -0.487279 6.499182 3.616919 47 1 0 -2.260374 6.514516 3.627482 48 1 0 -1.377510 7.428161 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918025 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647692 4.234244 4.799819 0.000000 5 N 5.482267 3.871095 5.596404 2.847804 0.000000 6 N 5.977769 5.174901 6.188851 3.085207 1.352505 7 N 7.665878 5.319712 5.658216 4.506840 2.188586 8 N 2.551354 5.245483 7.415391 2.764057 4.375484 9 N 9.341984 12.661352 13.162479 9.004837 10.139811 10 C 7.255143 5.837288 6.174185 4.069215 2.084599 11 C 6.630336 4.014016 5.260129 3.820488 1.343540 12 C 4.117984 2.996435 5.825984 2.421318 1.449209 13 C 4.045230 2.869670 4.882134 1.407275 2.499331 14 C 2.847134 2.994434 5.875231 2.438870 3.849319 15 C 3.697706 3.804017 5.594874 2.960449 5.057135 16 C 1.734535 4.218266 7.165789 2.938628 4.278132 17 C 1.718370 6.333009 9.531383 4.986325 5.953891 18 C 2.540023 6.338344 8.789153 4.083021 5.355370 19 C 8.187360 11.551357 12.266428 7.976356 9.148549 20 C 3.984786 7.620189 9.489793 4.756260 6.054328 21 C 4.699641 8.700321 10.839440 6.072315 7.038863 22 C 6.072250 9.922822 11.637168 6.956684 7.940683 23 C 6.758155 10.190895 11.222984 6.760367 7.982916 24 C 6.291550 9.291967 9.926305 5.609494 7.129928 25 C 4.977348 7.977223 8.988272 4.475730 6.116405 26 C 5.273679 2.369966 3.620786 2.360646 3.012766 27 C 6.427597 3.618425 2.346101 2.654524 3.657216 28 C 7.590327 4.070281 1.346371 4.037356 4.668663 29 C 7.836058 3.613990 2.350091 4.948531 5.139290 30 C 6.924180 2.343784 3.605895 4.797233 4.700455 31 C 5.610821 1.356928 4.059894 3.683476 3.672301 32 H 8.043590 6.911489 6.816622 4.792588 3.126666 33 H 6.810165 3.412986 5.072922 4.313368 2.133313 34 H 4.118324 4.772391 5.745002 0.977321 3.240413 35 H 2.847629 2.278103 6.220827 3.355078 4.117228 36 H 2.453609 7.246258 10.609984 6.049190 6.882201 37 H 4.423344 8.706523 11.363635 6.572426 7.290279 38 H 6.768848 10.780711 12.682859 7.975980 8.785769 39 H 7.115212 9.734156 9.768825 5.796859 7.455296 40 H 4.919330 7.364909 7.983756 3.631643 5.625038 41 H 6.569768 4.507229 2.584536 2.261183 3.778252 42 H 8.867656 4.502956 2.590950 5.991511 6.106629 43 H 7.360470 2.554612 4.506179 5.763676 5.426620 44 H 4.183725 2.295778 6.144686 3.359310 2.073718 45 H 3.538543 3.824738 6.766940 2.721899 2.044207 46 H 4.193541 4.642361 5.468542 2.623275 5.181299 47 H 3.433450 4.388074 6.569958 3.939849 5.961137 48 H 4.592849 3.471886 4.882125 3.367065 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446268 6.433047 0.000000 9 N 9.149644 11.238000 7.628203 0.000000 10 C 1.317537 1.358380 5.739661 9.921881 0.000000 11 C 2.200612 1.319532 5.666042 11.312261 2.087780 12 C 2.439961 3.603119 3.364693 10.017229 3.477301 13 C 3.301192 4.419310 2.967037 9.999651 4.296970 14 C 4.615593 5.900732 2.476409 10.045319 5.734072 15 C 5.743597 6.938583 3.180586 10.374847 6.788861 16 C 4.730072 6.442861 1.300683 8.885559 5.999752 17 C 6.069614 8.068496 2.302822 7.749392 7.381734 18 C 5.264915 7.383032 1.381667 6.857043 6.568152 19 C 8.225370 10.371385 6.488111 1.157412 9.082894 20 C 5.638393 7.871966 2.467405 5.383560 6.859840 21 C 6.542052 8.786806 3.729547 4.825830 7.718101 22 C 7.256084 9.501118 4.874462 3.505118 8.324602 23 C 7.174932 9.385344 5.086531 2.591370 8.152586 24 C 6.358857 8.532122 4.254283 3.505622 7.340859 25 C 5.538110 7.736750 2.876145 4.827002 6.653601 26 C 4.022532 4.375435 4.426655 11.337051 4.657477 27 C 4.394853 4.490080 5.188093 11.514244 4.783102 28 C 5.475416 5.062811 6.534025 12.829533 5.626630 29 C 6.165472 5.513499 7.204905 13.912950 6.296400 30 C 5.906854 5.416540 6.681883 13.776340 6.201190 31 C 4.902551 4.865366 5.356505 12.553123 5.429394 32 H 2.098305 2.151006 6.362231 9.626151 1.081066 33 H 3.229541 2.145963 6.159858 12.257950 3.146822 34 H 3.250966 5.040504 1.919401 8.150762 4.394043 35 H 5.092222 6.131471 3.316624 10.936887 6.147815 36 H 6.944578 8.963049 3.345285 7.701482 8.241158 37 H 6.912823 9.107718 4.065517 5.629620 8.111870 38 H 8.083706 10.306785 5.830604 3.487353 9.119288 39 H 6.614225 8.679146 4.894435 3.488308 7.477478 40 H 5.132448 7.229244 2.532384 5.639946 6.226816 41 H 4.190518 4.564300 4.939428 10.715974 4.592715 42 H 7.110792 6.237346 8.277521 14.915193 7.119307 43 H 6.700329 6.081484 7.437695 14.683022 6.966197 44 H 3.266166 3.955062 4.073600 10.944294 4.121106 45 H 2.527587 4.182786 2.756315 9.188833 3.751505 46 H 5.641510 6.970081 3.005529 9.657342 6.672236 47 H 6.642026 7.926300 3.474389 10.554415 7.748525 48 H 6.090405 6.952464 4.187085 11.338885 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391209 1.551711 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918817 2.562575 1.535153 0.000000 16 C 5.462758 2.976875 2.526383 1.506942 2.481670 17 C 7.239349 4.809252 4.825237 3.916771 4.664970 18 C 6.686725 4.391042 4.274911 3.672837 4.350960 19 C 10.358878 8.947554 8.922159 8.919695 9.277986 20 C 7.392105 5.362221 5.284753 4.937133 5.489388 21 C 8.368841 6.395435 6.521812 6.142936 6.775345 22 C 9.241307 7.469279 7.585913 7.340154 7.892931 23 C 9.242770 7.657923 7.619932 7.538555 7.942962 24 C 8.368247 6.821606 6.596007 6.599899 6.886252 25 C 7.400547 5.630692 5.344939 5.240323 5.575377 26 C 3.313266 2.515617 1.525463 2.537334 2.997959 27 C 3.739375 3.584011 2.536381 3.621034 3.662622 28 C 4.396829 4.719115 3.806072 4.763637 4.651817 29 C 4.696346 5.076620 4.348426 5.118539 5.091738 30 C 4.358716 4.386321 3.844262 4.417078 4.634062 31 C 3.668600 3.103783 2.557277 3.122684 3.614822 32 H 3.131499 4.464129 5.221922 6.638111 7.639216 33 H 1.080374 2.860538 3.598411 4.874905 5.922676 34 H 4.402947 2.664272 1.930552 2.481559 3.076719 35 H 4.909629 2.738039 2.163824 1.091717 2.153292 36 H 8.162225 5.770399 5.884776 4.952555 5.661479 37 H 8.609280 6.547693 6.810513 6.305250 7.047574 38 H 10.073089 8.327220 8.544913 8.268958 8.869989 39 H 8.618326 7.278124 6.937949 7.076279 7.229354 40 H 6.860502 5.149714 4.633843 4.619322 4.804951 41 H 4.035628 3.830582 2.733478 3.865118 3.816591 42 H 5.526371 6.123577 5.431235 6.168404 6.054528 43 H 4.998984 5.062661 4.689748 5.088637 5.344811 44 H 2.720010 1.089653 2.184922 2.812924 4.225004 45 H 3.297557 1.089277 2.176728 2.737805 4.183529 46 H 6.080230 4.222732 2.784160 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171192 1.091842 48 H 5.884075 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226148 0.000000 21 C 4.717555 3.027116 2.500925 3.716497 1.399122 22 C 5.973051 4.402184 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542437 4.933609 3.763202 2.452099 2.418957 25 C 4.161075 3.753902 2.487165 3.717338 1.398343 26 C 3.869692 6.254445 5.761816 10.288133 6.767203 27 C 4.877259 7.243174 6.561538 10.529916 7.377565 28 C 6.126794 8.530549 7.910204 11.865511 8.754877 29 C 6.576018 8.989355 8.553841 12.909685 9.549055 30 C 5.870180 8.219184 7.962881 12.722577 9.092997 31 C 4.531503 6.861751 6.611897 11.479012 7.764491 32 H 6.786237 7.985522 7.083676 8.881450 7.164868 33 H 5.739800 7.647154 7.230573 11.274399 8.085673 34 H 2.440168 4.189449 3.174845 7.094355 3.780339 35 H 2.120359 4.267170 4.332008 9.797895 5.703129 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820203 2.742012 2.723898 4.581598 2.158322 38 H 6.858763 5.066106 4.644114 2.672999 3.401445 39 H 6.184527 5.870673 4.631904 2.673275 3.401508 40 H 3.784647 4.022181 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290316 9.774557 6.919998 42 H 7.639167 10.054620 9.629361 13.927626 10.618844 43 H 6.510985 8.775606 8.659555 13.611216 9.864639 44 H 3.387414 5.160557 5.010298 9.858588 6.122775 45 H 2.569731 3.956310 3.547296 8.105649 4.479174 46 H 2.769324 4.791353 4.198140 8.597431 5.102170 47 H 2.685113 4.464699 4.392229 9.448156 5.588239 48 H 3.436937 5.698724 5.407193 10.257792 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031697 9.070657 9.025596 7.924980 6.718377 27 C 8.702127 9.608994 9.365623 8.151557 7.069269 28 C 10.082228 10.990397 10.724509 9.489483 8.430262 29 C 10.838926 11.846048 11.706389 10.526738 9.386987 30 C 10.316547 11.422582 11.444980 10.360271 9.132828 31 C 8.963053 10.091869 10.173762 9.140322 7.882226 32 H 7.933196 8.371754 8.094748 7.336656 6.840882 33 H 9.088299 10.046512 10.107254 9.217144 8.168615 34 H 5.104783 5.995525 5.839043 4.726565 3.538810 35 H 6.797033 8.065433 8.393812 7.543025 6.170834 36 H 2.929239 4.246303 5.260328 5.271305 4.275248 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867341 3.388172 2.140564 1.082823 41 H 8.263472 9.056093 8.681114 7.414136 6.432747 42 H 11.915633 12.912013 12.743965 11.543882 10.425588 43 H 11.040895 12.199011 12.304974 11.266935 10.007001 44 H 7.076658 8.228848 8.539772 7.771809 6.543344 45 H 5.409903 6.503018 6.797818 6.086129 4.904867 46 H 6.455275 7.445015 7.325373 6.172376 4.940693 47 H 6.782662 7.941595 8.097433 7.135902 5.821819 48 H 7.837341 8.942440 8.944975 7.838070 6.554918 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612857 6.429517 7.189280 7.200359 33 H 3.166052 3.689826 4.094488 4.083599 3.606113 34 H 3.200411 3.617335 4.999666 5.880580 5.636091 35 H 2.762729 4.037454 4.989203 5.046326 4.094285 36 H 7.309002 8.318836 9.600988 10.029791 9.215806 37 H 8.331461 9.142376 10.508253 11.151041 10.504503 38 H 10.045950 10.630042 12.013198 12.838819 12.368868 39 H 8.148904 8.191516 9.476893 10.606712 10.581632 40 H 5.904793 6.139035 7.477964 8.484371 8.322653 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040427 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319630 3.649038 4.727753 5.433455 5.217262 47 H 4.007835 4.724254 5.633809 5.956958 5.404922 48 H 2.671944 3.194771 3.927322 4.236437 3.850206 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434559 5.024642 4.982088 0.000000 35 H 2.827983 7.126645 4.779802 3.483584 0.000000 36 H 7.861037 8.796529 8.574253 5.230114 5.211525 37 H 9.129088 8.394356 9.261620 5.632568 6.806442 38 H 11.022725 9.124499 10.880972 7.017733 8.931504 39 H 9.437504 7.383092 9.493934 5.012659 8.081798 40 H 7.130630 6.480192 7.591160 2.756548 5.632979 41 H 3.363420 5.278900 4.253256 3.182830 4.521332 42 H 3.383811 7.967548 4.847944 6.933366 6.052492 43 H 2.132504 7.986103 4.103016 6.554082 4.562790 44 H 2.800208 5.158835 2.677559 3.644833 2.561068 45 H 4.099031 4.602620 3.783848 2.559397 3.028843 46 H 4.242154 7.415412 6.259518 2.653530 3.060121 47 H 4.428734 8.596351 6.840296 3.881589 2.514094 48 H 3.069366 7.887895 5.750517 3.754547 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708574 2.455944 0.000000 39 H 6.282711 4.951729 4.298252 0.000000 40 H 4.744397 4.292329 4.950965 2.470187 0.000000 41 H 8.221339 8.814991 10.099504 7.351468 5.456548 42 H 11.091056 12.233294 13.909976 11.582842 9.502713 43 H 9.723376 11.145043 13.113429 11.541122 9.239198 44 H 6.056218 7.087245 9.032670 8.286686 6.107732 45 H 4.864779 5.513190 7.318842 6.655973 4.598725 46 H 5.798893 6.885429 8.468965 6.399667 4.061967 47 H 5.351650 6.963022 8.869682 7.555618 5.164615 48 H 6.691880 8.110849 9.929645 8.105727 5.719952 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974884 4.514111 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490849 6.387154 6.050611 4.763284 4.411688 47 H 4.893547 6.870047 5.983095 4.908915 4.829181 48 H 3.558001 5.131481 4.544755 4.417724 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492895000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2669 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000124 0.000000754 0.000000211 2 9 0.000000458 0.000001081 0.000000640 3 9 -0.000000341 0.000000388 -0.000000115 4 8 -0.000000186 -0.000000103 -0.000000061 5 7 0.000000977 -0.000000123 0.000000082 6 7 0.000000806 -0.000000541 0.000000562 7 7 0.000000962 -0.000000630 0.000000170 8 7 -0.000000196 0.000000011 0.000000022 9 7 -0.000000445 -0.000002129 -0.000001126 10 6 0.000000811 -0.000000956 0.000000374 11 6 0.000000836 0.000000285 0.000000665 12 6 0.000000307 -0.000000088 0.000000359 13 6 0.000000120 0.000000420 0.000000133 14 6 -0.000000172 0.000000593 0.000000264 15 6 -0.000000577 0.000000897 -0.000000059 16 6 -0.000000388 0.000000588 -0.000000154 17 6 -0.000000040 0.000000278 0.000000023 18 6 -0.000000196 -0.000000156 0.000000009 19 6 -0.000000465 -0.000001777 -0.000000991 20 6 -0.000000235 -0.000000470 -0.000000349 21 6 -0.000000080 -0.000000705 -0.000000342 22 6 -0.000000019 -0.000001123 -0.000000536 23 6 -0.000000441 -0.000001296 -0.000000777 24 6 -0.000000519 -0.000001204 -0.000000733 25 6 -0.000000356 -0.000000798 -0.000000548 26 6 -0.000000070 0.000000543 0.000000224 27 6 -0.000000149 0.000000382 0.000000013 28 6 -0.000000172 0.000000553 0.000000203 29 6 -0.000000061 0.000000987 0.000000280 30 6 0.000000149 0.000001153 0.000000566 31 6 0.000000082 0.000000952 0.000000617 32 1 0.000001012 -0.000001135 0.000000159 33 1 0.000000983 0.000000160 0.000000716 34 1 -0.000000212 -0.000000092 -0.000000258 35 1 -0.000000009 0.000000971 0.000000344 36 1 -0.000000008 0.000000270 0.000000075 37 1 0.000000085 -0.000000466 -0.000000146 38 1 -0.000000022 -0.000001198 -0.000000529 39 1 -0.000000673 -0.000001406 -0.000000952 40 1 -0.000000567 -0.000000667 -0.000000584 41 1 -0.000000310 0.000000088 -0.000000180 42 1 -0.000000072 0.000001111 0.000000392 43 1 0.000000269 0.000001436 0.000000737 44 1 0.000000669 0.000000482 0.000000583 45 1 0.000000547 0.000000077 0.000000366 46 1 -0.000000783 0.000000537 -0.000000275 47 1 -0.000000778 0.000001049 -0.000000071 48 1 -0.000000654 0.000001017 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000075 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= 4.46D-11 DEPred=-1.80D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.03764009D-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= 2.87415796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14208 A41 2.15741 0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11343 0.00000 0.00000 0.00001 0.00001 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11458 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00001 0.00001 1.27169 D6 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83568 D7 -2.93455 -0.00000 0.00000 0.00001 0.00001 -2.93454 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00146 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0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.037659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978133 7.926422 6.673790 2 9 0 -1.988846 10.819408 2.821676 3 9 0 2.368140 9.375470 -0.054398 4 8 0 1.084416 8.418267 4.470432 5 7 0 1.125789 11.197753 5.089105 6 7 0 2.143751 10.918682 5.934766 7 7 0 2.701445 12.623936 4.566405 8 7 0 -0.492434 7.381505 6.490009 9 7 0 3.769468 4.254678 11.989883 10 6 0 3.060373 11.797176 5.582690 11 6 0 1.479456 12.213717 4.284222 12 6 0 -0.101771 10.427962 5.116087 13 6 0 -0.055048 9.191345 4.179924 14 6 0 -1.351271 8.339416 4.374022 15 6 0 -1.369241 7.118144 3.444039 16 6 0 -1.478482 7.879643 5.803462 17 6 0 -2.193907 7.228556 8.034220 18 6 0 -0.874599 7.012625 7.765502 19 6 0 2.985454 4.722426 11.278450 20 6 0 0.120965 6.429659 8.682226 21 6 0 -0.114492 6.371193 10.060154 22 6 0 0.818222 5.809890 10.914099 23 6 0 2.013891 5.301717 10.397133 24 6 0 2.264389 5.361707 9.023638 25 6 0 1.322415 5.922187 8.177890 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179234 9.294617 1.966531 28 6 0 1.283826 9.733942 0.658676 29 6 0 0.321188 10.524502 0.058038 30 6 0 -0.790606 10.885546 0.808428 31 6 0 -0.892529 10.445725 2.114779 32 1 0 4.019169 11.848608 6.079449 33 1 0 0.823872 12.619183 3.527245 34 1 0 0.912124 7.972863 5.323126 35 1 0 -2.207681 8.975058 4.140856 36 1 0 -2.744179 7.002733 8.934821 37 1 0 -1.027578 6.781931 10.475298 38 1 0 0.628883 5.770681 11.980347 39 1 0 3.191633 4.967500 8.624429 40 1 0 1.511139 5.963310 7.112434 41 1 0 1.954116 8.677036 2.399293 42 1 0 0.441625 10.846931 -0.968926 43 1 0 -1.578958 11.502576 0.394473 44 1 0 -0.929807 11.080975 4.841725 45 1 0 -0.239745 10.104712 6.147104 46 1 0 -0.487262 6.499175 3.616925 47 1 0 -2.260356 6.514503 3.627477 48 1 0 -1.377488 7.428149 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918012 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647688 4.234243 4.799820 0.000000 5 N 5.482245 3.871089 5.596407 2.847807 0.000000 6 N 5.977749 5.174896 6.188856 3.085213 1.352505 7 N 7.665854 5.319702 5.658220 4.506844 2.188586 8 N 2.551354 5.245483 7.415393 2.764059 4.375491 9 N 9.341984 12.661354 13.162483 9.004839 10.139826 10 C 7.255122 5.837281 6.174189 4.069219 2.084599 11 C 6.630312 4.014008 5.260136 3.820493 1.343540 12 C 4.117961 2.996432 5.825986 2.421318 1.449209 13 C 4.045222 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994435 5.875230 2.438870 3.849319 15 C 3.697720 3.804024 5.594873 2.960445 5.057135 16 C 1.734535 4.218263 7.165789 2.938628 4.278129 17 C 1.718370 6.332999 9.531383 4.986321 5.953873 18 C 2.540023 6.338340 8.789154 4.083020 5.355366 19 C 8.187360 11.551358 12.266432 7.976359 9.148563 20 C 3.984787 7.620187 9.489795 4.756260 6.054330 21 C 4.699642 8.700309 10.839433 6.072304 7.038842 22 C 6.072252 9.922813 11.637162 6.956675 7.940669 23 C 6.758155 10.190896 11.222988 6.760369 7.982927 24 C 6.291549 9.291978 9.926319 5.609508 7.129965 25 C 4.977347 7.977234 8.988286 4.475746 6.116441 26 C 5.273672 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654525 3.657219 28 C 7.590324 4.070281 1.346371 4.037357 4.668664 29 C 7.836053 3.613990 2.350091 4.948532 5.139288 30 C 6.924172 2.343784 3.605895 4.797233 4.700450 31 C 5.610812 1.356928 4.059894 3.683476 3.672297 32 H 8.043570 6.911481 6.816626 4.792593 3.126666 33 H 6.810140 3.412976 5.072929 4.313372 2.133313 34 H 4.118319 4.772389 5.745003 0.977321 3.240422 35 H 2.847628 2.278103 6.220823 3.355077 4.117228 36 H 2.453609 7.246246 10.609984 6.049186 6.882179 37 H 4.423346 8.706502 11.363619 6.572406 7.290236 38 H 6.768850 10.780696 12.682847 7.975966 8.785741 39 H 7.115211 9.734174 9.768848 5.796883 7.455353 40 H 4.919328 7.364929 7.983781 3.631677 5.625099 41 H 6.569766 4.507229 2.584536 2.261185 3.778258 42 H 8.867651 4.502956 2.590950 5.991512 6.106627 43 H 7.360461 2.554612 4.506179 5.763676 5.426614 44 H 4.183696 2.295774 6.144690 3.359310 2.073718 45 H 3.538519 3.824737 6.766941 2.721897 2.044207 46 H 4.193554 4.642369 5.468547 2.623273 5.181301 47 H 3.433474 4.388080 6.569956 3.939847 5.961138 48 H 4.592862 3.471896 4.882120 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446278 6.433055 0.000000 9 N 9.149664 11.238024 7.628203 0.000000 10 C 1.317537 1.358380 5.739670 9.921906 0.000000 11 C 2.200613 1.319532 5.666049 11.312280 2.087780 12 C 2.439961 3.603120 3.364696 10.017236 3.477301 13 C 3.301194 4.419311 2.967039 9.999653 4.296971 14 C 4.615595 5.900732 2.476408 10.045318 5.734073 15 C 5.743598 6.938583 3.180579 10.374836 6.788862 16 C 4.730072 6.442858 1.300684 8.885559 5.999751 17 C 6.069598 8.068478 2.302822 7.749392 7.381717 18 C 5.264913 7.383029 1.381667 6.857042 6.568150 19 C 8.225389 10.371406 6.488110 1.157412 9.082917 20 C 5.638399 7.871972 2.467405 5.383559 6.859846 21 C 6.542029 8.786784 3.729545 4.825830 7.718078 22 C 7.256069 9.501103 4.874460 3.505118 8.324587 23 C 7.174948 9.385361 5.086531 2.591370 8.152605 24 C 6.358904 8.532170 4.254285 3.505622 7.340911 25 C 5.538155 7.736795 2.876148 4.827002 6.653650 26 C 4.022534 4.375433 4.426657 11.337054 4.657477 27 C 4.394857 4.490083 5.188095 11.514247 4.783105 28 C 5.475419 5.062812 6.534027 12.829537 5.626631 29 C 6.165472 5.513494 7.204906 13.912953 6.296397 30 C 5.906851 5.416532 6.681884 13.776343 6.201185 31 C 4.902549 4.865360 5.356506 12.553125 5.429389 32 H 2.098305 2.151006 6.362243 9.626182 1.081065 33 H 3.229542 2.145963 6.159862 12.257966 3.146822 34 H 3.250978 5.040514 1.919402 8.150765 4.394055 35 H 5.092225 6.131470 3.316625 10.936888 6.147815 36 H 6.944556 8.963025 3.345285 7.701481 8.241135 37 H 6.912776 9.107669 4.065513 5.629620 8.111820 38 H 8.083674 10.306752 5.830601 3.487353 9.119254 39 H 6.614297 8.679220 4.894438 3.488307 7.477559 40 H 5.132525 7.229317 2.532390 5.639946 6.226896 41 H 4.190526 4.564308 4.939430 10.715978 4.592723 42 H 7.110791 6.237342 8.277522 14.915197 7.119304 43 H 6.700324 6.081474 7.437696 14.683025 6.966189 44 H 3.266165 3.955062 4.073600 10.944300 4.121105 45 H 2.527585 4.182786 2.756318 9.188839 3.751503 46 H 5.641512 6.970083 3.005520 9.657326 6.672238 47 H 6.642028 7.926300 3.474383 10.554403 7.748526 48 H 6.090405 6.952462 4.187079 11.338873 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481671 17 C 7.239330 4.809234 4.825231 3.916771 4.664978 18 C 6.686721 4.391035 4.274909 3.672836 4.350959 19 C 10.358895 8.947560 8.922161 8.919694 9.277976 20 C 7.392109 5.362219 5.284753 4.937133 5.489383 21 C 8.368819 6.395415 6.521801 6.142933 6.775345 22 C 9.241293 7.469265 7.585904 7.340151 7.892928 23 C 9.242783 7.657928 7.619934 7.538554 7.942953 24 C 8.368287 6.821629 6.596020 6.599901 6.886238 25 C 7.400585 5.630716 5.344954 5.240325 5.575363 26 C 3.313267 2.515617 1.525463 2.537334 2.997960 27 C 3.739381 3.584013 2.536381 3.621033 3.662621 28 C 4.396833 4.719116 3.806072 4.763636 4.651818 29 C 4.696345 5.076620 4.348426 5.118539 5.091742 30 C 4.358711 4.386319 3.844262 4.417078 4.634067 31 C 3.668595 3.103781 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221923 6.638113 7.639217 33 H 1.080373 2.860539 3.598412 4.874904 5.922677 34 H 4.402957 2.664275 1.930552 2.481555 3.076709 35 H 4.909628 2.738040 2.163824 1.091717 2.153292 36 H 8.162201 5.770377 5.884768 4.952556 5.661489 37 H 8.609235 6.547656 6.810493 6.305244 7.047579 38 H 10.073059 8.327196 8.544899 8.268953 8.869989 39 H 8.618388 7.278161 6.937971 7.076282 7.229335 40 H 6.860566 5.149757 4.633871 4.619326 4.804930 41 H 4.035638 3.830585 2.733478 3.865116 3.816587 42 H 5.526370 6.123577 5.431235 6.168404 6.054532 43 H 4.998977 5.062659 4.689747 5.088637 5.344818 44 H 2.720011 1.089653 2.184922 2.812921 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183528 46 H 6.080234 4.222731 2.784162 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171192 1.091842 48 H 5.884076 4.244453 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598329 2.533137 1.473561 4.226147 0.000000 21 C 4.717554 3.027119 2.500925 3.716496 1.399122 22 C 5.973051 4.402186 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933607 3.763201 2.452099 2.418957 25 C 4.161078 3.753900 2.487165 3.717337 1.398343 26 C 3.869691 6.254440 5.761814 10.288135 6.767203 27 C 4.877259 7.243172 6.561538 10.529919 7.377567 28 C 6.126793 8.530547 7.910204 11.865515 8.754878 29 C 6.576017 8.989352 8.553840 12.909688 9.549056 30 C 5.870178 8.219178 7.962879 12.722580 9.092997 31 C 4.531501 6.861744 6.611895 11.479014 7.764491 32 H 6.786238 7.985507 7.083676 8.881479 7.164877 33 H 5.739795 7.647135 7.230568 11.274413 8.085674 34 H 2.440166 4.189445 3.174844 7.094359 3.780340 35 H 2.120360 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820201 2.742018 2.723897 4.581598 2.158321 38 H 6.858761 5.066109 4.644115 2.672999 3.401445 39 H 6.184530 5.870670 4.631904 2.673275 3.401508 40 H 3.784650 4.022177 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290317 9.774561 6.920000 42 H 7.639166 10.054616 9.629361 13.927630 10.618845 43 H 6.510983 8.775599 8.659552 13.611218 9.864638 44 H 3.387405 5.160534 5.010289 9.858593 6.122771 45 H 2.569726 3.956290 3.547288 8.105654 4.479172 46 H 2.769324 4.791360 4.198137 8.597416 5.102162 47 H 2.685116 4.464714 4.392232 9.448146 5.588236 48 H 3.436938 5.698732 5.407191 10.257780 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031687 9.070649 9.025598 7.924993 6.718391 27 C 8.702119 9.608987 9.365626 8.151571 7.069284 28 C 10.082220 10.990390 10.724512 9.489496 8.430276 29 C 10.838917 11.846040 11.706392 10.526751 9.387000 30 C 10.316537 11.422574 11.444981 10.360283 9.132840 31 C 8.963042 10.091861 10.173763 9.140334 7.882238 32 H 7.933173 8.371739 8.094771 7.336716 6.840936 33 H 9.088278 10.046497 10.107265 9.217179 8.168648 34 H 5.104774 5.995519 5.839046 4.726579 3.538826 35 H 6.797031 8.065432 8.393813 7.543029 6.170838 36 H 2.929244 4.246306 5.260327 5.271301 4.275244 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868090 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263464 9.056087 8.681117 7.414151 6.432762 42 H 11.915624 12.912006 12.743968 11.543895 10.425601 43 H 11.040885 12.199003 12.304975 11.266947 10.007012 44 H 7.076637 8.228832 8.539774 7.771829 6.543363 45 H 5.409881 6.503002 6.797822 6.086151 4.904891 46 H 6.455272 7.445008 7.325359 6.172355 4.940673 47 H 6.782669 7.941598 8.097424 7.135883 5.821800 48 H 7.837340 8.942436 8.944965 7.838055 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612860 6.429518 7.189277 7.200353 33 H 3.166053 3.689831 4.094493 4.083599 3.606107 34 H 3.200410 3.617335 4.999666 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094282 36 H 7.308996 8.318833 9.600985 10.029787 9.215799 37 H 8.331442 9.142359 10.508236 11.151023 10.504484 38 H 10.045936 10.630029 12.013185 12.838806 12.368854 39 H 8.148925 8.191539 9.476916 10.606734 10.581653 40 H 5.904819 6.139062 7.477989 8.484395 8.322675 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988216 4.920626 4.975772 4.040427 45 H 3.461014 4.488535 5.708028 6.129241 5.423523 46 H 3.319635 3.649042 4.727759 5.433464 5.217271 47 H 4.007835 4.724252 5.633808 5.956959 5.404925 48 H 2.671944 3.194766 3.927320 4.236440 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108861 4.161423 0.000000 34 H 4.434558 5.024655 4.982095 0.000000 35 H 2.827980 7.126646 4.779800 3.483582 0.000000 36 H 7.861029 8.796507 8.574228 5.230110 5.211526 37 H 9.129068 8.394305 9.261577 5.632551 6.806438 38 H 11.022710 9.124464 10.880943 7.017722 8.931503 39 H 9.437525 7.383184 9.493990 5.012682 8.081804 40 H 7.130653 6.480278 7.591216 2.756582 5.632986 41 H 3.363420 5.278908 4.253264 3.182830 4.521329 42 H 3.383811 7.967544 4.847943 6.933366 6.052488 43 H 2.132504 7.986095 4.103008 6.554081 4.562787 44 H 2.800208 5.158835 2.677560 3.644834 2.561067 45 H 4.099031 4.602618 3.783848 2.559399 3.028848 46 H 4.242161 7.415415 6.259522 2.653518 3.060122 47 H 4.428737 8.596353 6.840295 3.881581 2.514094 48 H 3.069373 7.887893 5.750518 3.754536 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708580 2.455944 0.000000 39 H 6.282705 4.951729 4.298252 0.000000 40 H 4.744390 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814975 10.099492 7.351492 5.456577 42 H 11.091052 12.233276 13.909962 11.582864 9.502736 43 H 9.723368 11.145023 13.113415 11.541141 9.239219 44 H 6.056191 7.087206 9.032644 8.286719 6.107768 45 H 4.864755 5.513150 7.318816 6.656009 4.598768 46 H 5.798902 6.885432 8.468961 6.399641 4.061938 47 H 5.351669 6.963039 8.869690 7.555590 5.164583 48 H 6.691891 8.110852 9.929643 8.105708 5.719934 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974886 4.514110 0.000000 45 H 4.571364 7.187005 6.069619 1.770110 0.000000 46 H 3.490849 6.387163 6.050621 4.763284 4.411685 47 H 4.893543 6.870048 5.983100 4.908913 4.829182 48 H 3.557992 5.131484 4.544764 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493096364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3245 380. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000082 0.000000647 0.000000335 2 9 0.000000235 0.000001169 0.000000710 3 9 -0.000000425 0.000000413 -0.000000036 4 8 -0.000000077 0.000000022 -0.000000133 5 7 0.000000318 -0.000000203 0.000000739 6 7 0.000000721 -0.000000687 -0.000000124 7 7 0.000001141 -0.000000425 0.000000879 8 7 -0.000000181 0.000000138 -0.000000352 9 7 -0.000000588 -0.000002065 -0.000001240 10 6 0.000001084 -0.000000536 0.000000069 11 6 0.000001140 -0.000000519 0.000000299 12 6 0.000000661 0.000000445 0.000000433 13 6 -0.000000027 0.000000239 0.000000202 14 6 -0.000000202 0.000000726 0.000000104 15 6 -0.000000664 0.000000792 -0.000000037 16 6 0.000000011 0.000000363 0.000000258 17 6 -0.000000193 0.000000258 0.000000080 18 6 -0.000000205 0.000000003 -0.000000158 19 6 -0.000000116 -0.000001932 -0.000000722 20 6 -0.000000201 -0.000000564 -0.000000293 21 6 -0.000000116 -0.000000666 -0.000000310 22 6 -0.000000392 -0.000001036 -0.000000516 23 6 -0.000000364 -0.000001345 -0.000000816 24 6 -0.000000442 -0.000001137 -0.000000931 25 6 -0.000000481 -0.000000726 -0.000000609 26 6 0.000000068 0.000000590 0.000000253 27 6 -0.000000168 0.000000370 0.000000034 28 6 -0.000000235 0.000000615 0.000000003 29 6 -0.000000038 0.000000931 0.000000449 30 6 0.000000163 0.000001125 0.000000499 31 6 0.000000247 0.000000936 0.000000317 32 1 0.000000981 -0.000001174 0.000000184 33 1 0.000000868 0.000000247 0.000000602 34 1 -0.000000113 -0.000000191 -0.000000070 35 1 -0.000000027 0.000000923 0.000000390 36 1 -0.000000050 0.000000238 0.000000068 37 1 0.000000071 -0.000000550 -0.000000169 38 1 -0.000000059 -0.000001284 -0.000000497 39 1 -0.000000608 -0.000001331 -0.000000944 40 1 -0.000000507 -0.000000578 -0.000000599 41 1 -0.000000291 0.000000074 -0.000000125 42 1 -0.000000063 0.000001101 0.000000413 43 1 0.000000278 0.000001437 0.000000754 44 1 0.000000631 0.000000459 0.000000595 45 1 0.000000495 0.000000006 0.000000330 46 1 -0.000000779 0.000000575 -0.000000260 47 1 -0.000000767 0.000001071 -0.000000057 48 1 -0.000000656 0.000001037 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000089 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= 4.09D-12 DEPred=-2.04D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.43390196D-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= 2.87415799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 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 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.792516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978144 7.926396 6.673784 2 9 0 -1.988846 10.819415 2.821678 3 9 0 2.368133 9.375460 -0.054400 4 8 0 1.084410 8.418263 4.470430 5 7 0 1.125802 11.197744 5.089104 6 7 0 2.143764 10.918664 5.934762 7 7 0 2.701471 12.623914 4.566404 8 7 0 -0.492437 7.381516 6.490014 9 7 0 3.769478 4.254706 11.989889 10 6 0 3.060393 11.797151 5.582687 11 6 0 1.479480 12.213702 4.284218 12 6 0 -0.101764 10.427965 5.116086 13 6 0 -0.055051 9.191346 4.179925 14 6 0 -1.351278 8.339425 4.374026 15 6 0 -1.369261 7.118156 3.444040 16 6 0 -1.478487 7.879645 5.803465 17 6 0 -2.193916 7.228531 8.034213 18 6 0 -0.874604 7.012621 7.765501 19 6 0 2.985462 4.722449 11.278454 20 6 0 0.120963 6.429661 8.682227 21 6 0 -0.114512 6.371158 10.060150 22 6 0 0.818205 5.809861 10.914096 23 6 0 2.013896 5.301733 10.397135 24 6 0 2.264412 5.361761 9.023646 25 6 0 1.322434 5.922234 8.177897 26 6 0 0.070068 9.649267 2.730204 27 6 0 1.179229 9.294613 1.966530 28 6 0 1.283820 9.733936 0.658674 29 6 0 0.321185 10.524499 0.058037 30 6 0 -0.790608 10.885547 0.808428 31 6 0 -0.892531 10.445727 2.114780 32 1 0 4.019188 11.848575 6.079446 33 1 0 0.823899 12.619174 3.527241 34 1 0 0.912122 7.972866 5.323128 35 1 0 -2.207686 8.975073 4.140868 36 1 0 -2.744191 7.002694 8.934810 37 1 0 -1.027615 6.781861 10.475290 38 1 0 0.628851 5.770622 11.980340 39 1 0 3.191673 4.967590 8.624442 40 1 0 1.511174 5.963386 7.112444 41 1 0 1.954109 8.677030 2.399292 42 1 0 0.441621 10.846926 -0.968928 43 1 0 -1.578958 11.502579 0.394473 44 1 0 -0.929794 11.080985 4.841723 45 1 0 -0.239742 10.104717 6.147104 46 1 0 -0.487284 6.499183 3.616917 47 1 0 -2.260378 6.514518 3.627482 48 1 0 -1.377514 7.428164 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918028 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647693 4.234244 4.799819 0.000000 5 N 5.482272 3.871096 5.596404 2.847803 0.000000 6 N 5.977773 5.174902 6.188852 3.085207 1.352505 7 N 7.665883 5.319714 5.658215 4.506839 2.188586 8 N 2.551354 5.245482 7.415391 2.764056 4.375482 9 N 9.341985 12.661351 13.162476 9.004835 10.139804 10 C 7.255147 5.837290 6.174186 4.069214 2.084599 11 C 6.630342 4.014018 5.260126 3.820486 1.343540 12 C 4.117989 2.996435 5.825984 2.421319 1.449209 13 C 4.045232 2.869670 4.882134 1.407275 2.499330 14 C 2.847134 2.994434 5.875231 2.438870 3.849319 15 C 3.697703 3.804016 5.594874 2.960449 5.057135 16 C 1.734535 4.218266 7.165789 2.938628 4.278132 17 C 1.718370 6.333011 9.531383 4.986325 5.953894 18 C 2.540023 6.338345 8.789153 4.083021 5.355369 19 C 8.187360 11.551356 12.266426 7.976355 9.148543 20 C 3.984786 7.620189 9.489792 4.756259 6.054325 21 C 4.699641 8.700322 10.839441 6.072316 7.038864 22 C 6.072251 9.922822 11.637168 6.956684 7.940682 23 C 6.758155 10.190894 11.222982 6.760365 7.982910 24 C 6.291550 9.291965 9.926302 5.609491 7.129919 25 C 4.977348 7.977221 8.988269 4.475727 6.116397 26 C 5.273680 2.369966 3.620786 2.360645 3.012766 27 C 6.427597 3.618425 2.346101 2.654523 3.657216 28 C 7.590328 4.070281 1.346371 4.037356 4.668662 29 C 7.836059 3.613990 2.350091 4.948531 5.139290 30 C 6.924182 2.343784 3.605894 4.797233 4.700455 31 C 5.610823 1.356928 4.059894 3.683476 3.672302 32 H 8.043593 6.911491 6.816624 4.792588 3.126666 33 H 6.810171 3.412988 5.072918 4.313366 2.133313 34 H 4.118325 4.772391 5.745002 0.977321 3.240411 35 H 2.847630 2.278103 6.220828 3.355078 4.117228 36 H 2.453609 7.246261 10.609985 6.049191 6.882205 37 H 4.423344 8.706526 11.363637 6.572428 7.290284 38 H 6.768848 10.780712 12.682860 7.975981 8.785770 39 H 7.115212 9.734152 9.768820 5.796854 7.455284 40 H 4.919330 7.364906 7.983751 3.631637 5.625026 41 H 6.569768 4.507229 2.584536 2.261183 3.778251 42 H 8.867657 4.502956 2.590949 5.991510 6.106629 43 H 7.360472 2.554612 4.506179 5.763676 5.426621 44 H 4.183732 2.295777 6.144685 3.359310 2.073718 45 H 3.538548 3.824738 6.766940 2.721900 2.044207 46 H 4.193538 4.642360 5.468541 2.623276 5.181299 47 H 3.433445 4.388074 6.569958 3.939849 5.961137 48 H 4.592846 3.471884 4.882126 3.367066 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446265 6.433044 0.000000 9 N 9.149636 11.237990 7.628203 0.000000 10 C 1.317537 1.358380 5.739658 9.921870 0.000000 11 C 2.200612 1.319532 5.666040 11.312253 2.087780 12 C 2.439962 3.603119 3.364692 10.017225 3.477301 13 C 3.301192 4.419310 2.967036 9.999649 4.296970 14 C 4.615593 5.900732 2.476409 10.045319 5.734072 15 C 5.743597 6.938583 3.180588 10.374850 6.788862 16 C 4.730071 6.442861 1.300683 8.885559 5.999752 17 C 6.069617 8.068499 2.302822 7.749392 7.381736 18 C 5.264914 7.383031 1.381667 6.857043 6.568150 19 C 8.225362 10.371376 6.488111 1.157412 9.082884 20 C 5.638389 7.871963 2.467405 5.383560 6.859836 21 C 6.542052 8.786806 3.729547 4.825831 7.718101 22 C 7.256082 9.501116 4.874462 3.505118 8.324600 23 C 7.174925 9.385336 5.086531 2.591370 8.152578 24 C 6.358846 8.532110 4.254282 3.505623 7.340846 25 C 5.538100 7.736740 2.876145 4.827002 6.653590 26 C 4.022533 4.375435 4.426655 11.337049 4.657478 27 C 4.394853 4.490079 5.188093 11.514242 4.783102 28 C 5.475417 5.062811 6.534025 12.829531 5.626631 29 C 6.165473 5.513500 7.204904 13.912948 6.296401 30 C 5.906855 5.416541 6.681882 13.776338 6.201192 31 C 4.902552 4.865368 5.356504 12.553121 5.429395 32 H 2.098305 2.151006 6.362228 9.626138 1.081065 33 H 3.229541 2.145963 6.159856 12.257943 3.146822 34 H 3.250964 5.040502 1.919401 8.150760 4.394041 35 H 5.092222 6.131472 3.316624 10.936887 6.147815 36 H 6.944582 8.963054 3.345285 7.701483 8.241161 37 H 6.912827 9.107723 4.065517 5.629620 8.111874 38 H 8.083706 10.306785 5.830604 3.487353 9.119288 39 H 6.614210 8.679129 4.894435 3.488308 7.477460 40 H 5.132434 7.229230 2.532384 5.639946 6.226801 41 H 4.190518 4.564299 4.939427 10.715972 4.592715 42 H 7.110793 6.237347 8.277520 14.915191 7.119308 43 H 6.700330 6.081486 7.437695 14.683021 6.966199 44 H 3.266166 3.955062 4.073599 10.944291 4.121106 45 H 2.527588 4.182786 2.756313 9.188831 3.751505 46 H 5.641510 6.970080 3.005532 9.657347 6.672236 47 H 6.642026 7.926300 3.474391 10.554419 7.748525 48 H 6.090406 6.952464 4.187087 11.338889 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391209 1.551711 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897950 3.918817 2.562575 1.535153 0.000000 16 C 5.462758 2.976876 2.526383 1.506942 2.481670 17 C 7.239353 4.809256 4.825238 3.916771 4.664969 18 C 6.686725 4.391043 4.274911 3.672837 4.350960 19 C 10.358871 8.947551 8.922157 8.919695 9.277989 20 C 7.392103 5.362220 5.284753 4.937134 5.489390 21 C 8.368842 6.395436 6.521813 6.142937 6.775346 22 C 9.241306 7.469280 7.585913 7.340154 7.892932 23 C 9.242764 7.657921 7.619930 7.538555 7.942964 24 C 8.368237 6.821601 6.596004 6.599899 6.886255 25 C 7.400539 5.630687 5.344936 5.240323 5.575380 26 C 3.313265 2.515617 1.525463 2.537334 2.997958 27 C 3.739373 3.584011 2.536381 3.621034 3.662622 28 C 4.396827 4.719114 3.806072 4.763637 4.651817 29 C 4.696345 5.076620 4.348426 5.118539 5.091738 30 C 4.358717 4.386321 3.844262 4.417078 4.634061 31 C 3.668600 3.103783 2.557277 3.122684 3.614821 32 H 3.131498 4.464129 5.221923 6.638111 7.639216 33 H 1.080374 2.860538 3.598410 4.874905 5.922674 34 H 4.402945 2.664272 1.930552 2.481560 3.076721 35 H 4.909629 2.738039 2.163824 1.091717 2.153292 36 H 8.162231 5.770403 5.884777 4.952556 5.661477 37 H 8.609286 6.547697 6.810515 6.305251 7.047574 38 H 10.073090 8.327221 8.544914 8.268958 8.869990 39 H 8.618312 7.278117 6.937944 7.076278 7.229359 40 H 6.860490 5.149707 4.633838 4.619321 4.804955 41 H 4.035625 3.830582 2.733478 3.865118 3.816592 42 H 5.526370 6.123577 5.431235 6.168404 6.054528 43 H 4.998985 5.062660 4.689748 5.088637 5.344810 44 H 2.720011 1.089653 2.184922 2.812924 4.225004 45 H 3.297557 1.089277 2.176728 2.737805 4.183529 46 H 6.080229 4.222732 2.784160 2.169376 1.091283 47 H 6.848250 4.710692 3.511989 2.171192 1.091842 48 H 5.884075 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699635 0.000000 20 C 3.598328 2.533137 1.473561 4.226148 0.000000 21 C 4.717555 3.027116 2.500925 3.716497 1.399122 22 C 5.973052 4.402184 3.771721 2.451984 2.418995 23 C 6.320141 5.196310 4.265684 1.433958 2.792190 24 C 5.542436 4.933609 3.763202 2.452100 2.418957 25 C 4.161075 3.753902 2.487165 3.717338 1.398343 26 C 3.869692 6.254446 5.761816 10.288131 6.767202 27 C 4.877259 7.243175 6.561538 10.529914 7.377565 28 C 6.126794 8.530550 7.910204 11.865509 8.754877 29 C 6.576018 8.989356 8.553841 12.909683 9.549054 30 C 5.870180 8.219186 7.962881 12.722576 9.092997 31 C 4.531503 6.861753 6.611898 11.479010 7.764491 32 H 6.786237 7.985524 7.083674 8.881439 7.164863 33 H 5.739800 7.647159 7.230574 11.274393 8.085671 34 H 2.440169 4.189450 3.174845 7.094354 3.780338 35 H 2.120359 4.267170 4.332008 9.797895 5.703128 36 H 3.489466 1.079296 2.205162 6.597054 2.932793 37 H 4.820204 2.742012 2.723898 4.581598 2.158322 38 H 6.858763 5.066106 4.644115 2.673000 3.401445 39 H 6.184527 5.870673 4.631905 2.673275 3.401508 40 H 3.784646 4.022182 2.686878 4.590108 2.148096 41 H 4.899687 7.145390 6.290316 9.774555 6.919997 42 H 7.639167 10.054620 9.629361 13.927624 10.618844 43 H 6.510986 8.775607 8.659555 13.611214 9.864639 44 H 3.387416 5.160562 5.010300 9.858586 6.122775 45 H 2.569731 3.956314 3.547297 8.105647 4.479173 46 H 2.769324 4.791352 4.198141 8.597435 5.102172 47 H 2.685112 4.464697 4.392230 9.448160 5.588241 48 H 3.436937 5.698723 5.407193 10.257795 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398256 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031698 9.070657 9.025594 7.924977 6.718374 27 C 8.702128 9.608994 9.365621 8.151554 7.069266 28 C 10.082229 10.990397 10.724507 9.489480 8.430259 29 C 10.838927 11.846048 11.706388 10.526735 9.386984 30 C 10.316548 11.422582 11.444978 10.360269 9.132825 31 C 8.963054 10.091869 10.173761 9.140319 7.882224 32 H 7.933195 8.371750 8.094738 7.336642 6.840870 33 H 9.088301 10.046511 10.107249 9.217135 8.168607 34 H 5.104784 5.995525 5.839041 4.726562 3.538807 35 H 6.797033 8.065432 8.393811 7.543024 6.170833 36 H 2.929239 4.246303 5.260328 5.271305 4.275249 37 H 1.083871 2.131756 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263473 9.056093 8.681112 7.414133 6.432744 42 H 11.915634 12.912013 12.743964 11.543879 10.425586 43 H 11.040896 12.199012 12.304972 11.266932 10.006999 44 H 7.076661 8.228849 8.539770 7.771805 6.543340 45 H 5.409905 6.503018 6.797816 6.086124 4.904863 46 H 6.455277 7.445017 7.325377 6.172380 4.940697 47 H 6.782663 7.941596 8.097436 7.135907 5.821823 48 H 7.837342 8.942441 8.944978 7.838073 6.554921 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612858 6.429519 7.189282 7.200361 33 H 3.166050 3.689822 4.094485 4.083597 3.606112 34 H 3.200411 3.617335 4.999666 5.880580 5.636091 35 H 2.762729 4.037455 4.989204 5.046327 4.094285 36 H 7.309004 8.318836 9.600988 10.029792 9.215808 37 H 8.331463 9.142378 10.508255 11.151043 10.504505 38 H 10.045951 10.630043 12.013199 12.838820 12.368870 39 H 8.148899 8.191511 9.476888 10.606707 10.581628 40 H 5.904789 6.139030 7.477959 8.484367 8.322649 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988212 4.920622 4.975769 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319629 3.649037 4.727752 5.433454 5.217260 47 H 4.007834 4.724254 5.633809 5.956958 5.404921 48 H 2.671944 3.194772 3.927323 4.236436 3.850205 31 32 33 34 35 31 C 0.000000 32 H 6.466185 0.000000 33 H 3.108866 4.161424 0.000000 34 H 4.434559 5.024640 4.982085 0.000000 35 H 2.827983 7.126645 4.779803 3.483584 0.000000 36 H 7.861039 8.796532 8.574259 5.230115 5.211526 37 H 9.129091 8.394359 9.261626 5.632570 6.806442 38 H 11.022726 9.124497 10.880974 7.017733 8.931505 39 H 9.437500 7.383072 9.493922 5.012655 8.081797 40 H 7.130626 6.480176 7.591149 2.756542 5.632978 41 H 3.363420 5.278901 4.253251 3.182830 4.521333 42 H 3.383811 7.967551 4.847941 6.933366 6.052493 43 H 2.132504 7.986106 4.103017 6.554083 4.562790 44 H 2.800207 5.158835 2.677560 3.644833 2.561068 45 H 4.099031 4.602620 3.783848 2.559397 3.028842 46 H 4.242152 7.415412 6.259516 2.653532 3.060121 47 H 4.428733 8.596351 6.840295 3.881591 2.514094 48 H 3.069365 7.887896 5.750515 3.754549 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708574 2.455944 0.000000 39 H 6.282712 4.951729 4.298252 0.000000 40 H 4.744398 4.292329 4.950966 2.470188 0.000000 41 H 8.221339 8.814992 10.099505 7.351463 5.456543 42 H 11.091057 12.233296 13.909977 11.582838 9.502709 43 H 9.723378 11.145045 13.113431 11.541118 9.239194 44 H 6.056224 7.087250 9.032673 8.286679 6.107726 45 H 4.864784 5.513195 7.318844 6.655966 4.598718 46 H 5.798891 6.885430 8.468966 6.399672 4.061972 47 H 5.351647 6.963021 8.869682 7.555624 5.164621 48 H 6.691878 8.110849 9.929647 8.105731 5.719956 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478992 5.974883 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490849 6.387152 6.050609 4.763284 4.411689 47 H 4.893547 6.870047 5.983095 4.908916 4.829181 48 H 3.558002 5.131481 4.544753 4.417723 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298965 0.0724521 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493366806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000001 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3285 3004. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000064 0.000000799 0.000000188 2 9 0.000000498 0.000001063 0.000000614 3 9 -0.000000325 0.000000384 -0.000000134 4 8 -0.000000212 -0.000000110 -0.000000066 5 7 0.000001148 -0.000000107 -0.000000088 6 7 0.000000810 -0.000000478 0.000000715 7 7 0.000000929 -0.000000691 -0.000000035 8 7 -0.000000176 -0.000000046 0.000000138 9 7 -0.000000408 -0.000002152 -0.000001094 10 6 0.000000751 -0.000001075 0.000000480 11 6 0.000000694 0.000000466 0.000000783 12 6 0.000000270 -0.000000181 0.000000319 13 6 0.000000136 0.000000461 0.000000107 14 6 -0.000000138 0.000000575 0.000000266 15 6 -0.000000574 0.000000904 -0.000000072 16 6 -0.000000419 0.000000586 -0.000000117 17 6 0.000000049 0.000000281 -0.000000029 18 6 -0.000000153 -0.000000179 -0.000000004 19 6 -0.000000567 -0.000001722 -0.000001075 20 6 -0.000000239 -0.000000444 -0.000000394 21 6 -0.000000067 -0.000000702 -0.000000403 22 6 0.000000051 -0.000001143 -0.000000528 23 6 -0.000000441 -0.000001295 -0.000000767 24 6 -0.000000536 -0.000001213 -0.000000697 25 6 -0.000000383 -0.000000796 -0.000000525 26 6 -0.000000070 0.000000529 0.000000203 27 6 -0.000000173 0.000000388 0.000000036 28 6 -0.000000155 0.000000534 0.000000254 29 6 -0.000000056 0.000000999 0.000000235 30 6 0.000000129 0.000001163 0.000000588 31 6 0.000000064 0.000000940 0.000000692 32 1 0.000001041 -0.000001130 0.000000161 33 1 0.000001015 0.000000143 0.000000752 34 1 -0.000000238 -0.000000077 -0.000000269 35 1 -0.000000014 0.000000982 0.000000334 36 1 -0.000000017 0.000000274 0.000000089 37 1 0.000000079 -0.000000454 -0.000000137 38 1 -0.000000014 -0.000001191 -0.000000529 39 1 -0.000000680 -0.000001418 -0.000000948 40 1 -0.000000572 -0.000000681 -0.000000563 41 1 -0.000000318 0.000000096 -0.000000193 42 1 -0.000000074 0.000001114 0.000000382 43 1 0.000000261 0.000001439 0.000000729 44 1 0.000000680 0.000000483 0.000000590 45 1 0.000000570 0.000000093 0.000000366 46 1 -0.000000786 0.000000537 -0.000000276 47 1 -0.000000783 0.000001039 -0.000000074 48 1 -0.000000653 0.000001011 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002152 RMS 0.000000636 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 0.000000102 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-13 DEPred=-2.79D-11 R=-1.63D-02 Trust test=-1.63D-02 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.93386715D-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= 2.87415796D-03 Quartic linear search produced a step of -0.48769. Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65937 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 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1.86265 -0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12678 D102 0.01496 0.00000 0.00000 0.00000 0.00000 0.01496 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 -0.00000 0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 -0.00000 0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D114 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 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 0.000012 0.000004 NO Predicted change in Energy=-2.484299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978140 7.926406 6.673786 2 9 0 -1.988846 10.819412 2.821677 3 9 0 2.368136 9.375466 -0.054399 4 8 0 1.084413 8.418264 4.470431 5 7 0 1.125796 11.197747 5.089105 6 7 0 2.143758 10.918671 5.934766 7 7 0 2.701460 12.623922 4.566406 8 7 0 -0.492436 7.381511 6.490011 9 7 0 3.769474 4.254696 11.989887 10 6 0 3.060384 11.797160 5.582691 11 6 0 1.479470 12.213708 4.284221 12 6 0 -0.101767 10.427963 5.116086 13 6 0 -0.055050 9.191345 4.179924 14 6 0 -1.351276 8.339420 4.374023 15 6 0 -1.369254 7.118151 3.444038 16 6 0 -1.478485 7.879643 5.803463 17 6 0 -2.193912 7.228541 8.034216 18 6 0 -0.874601 7.012622 7.765501 19 6 0 2.985459 4.722441 11.278453 20 6 0 0.120964 6.429660 8.682226 21 6 0 -0.114502 6.371176 10.060151 22 6 0 0.818214 5.809877 10.914097 23 6 0 2.013894 5.301727 10.397134 24 6 0 2.264402 5.361736 9.023643 25 6 0 1.322425 5.922212 8.177894 26 6 0 0.070070 9.649267 2.730204 27 6 0 1.179231 9.294615 1.966530 28 6 0 1.283823 9.733939 0.658675 29 6 0 0.321187 10.524502 0.058038 30 6 0 -0.790607 10.885547 0.808428 31 6 0 -0.892530 10.445726 2.114780 32 1 0 4.019179 11.848588 6.079450 33 1 0 0.823888 12.619178 3.527244 34 1 0 0.912122 7.972864 5.323127 35 1 0 -2.207684 8.975067 4.140863 36 1 0 -2.744186 7.002710 8.934814 37 1 0 -1.027597 6.781896 10.475293 38 1 0 0.628867 5.770653 11.980343 39 1 0 3.191655 4.967548 8.624436 40 1 0 1.511158 5.963350 7.112439 41 1 0 1.954112 8.677032 2.399292 42 1 0 0.441623 10.846930 -0.968927 43 1 0 -1.578958 11.502578 0.394473 44 1 0 -0.929799 11.080980 4.841724 45 1 0 -0.239744 10.104714 6.147103 46 1 0 -0.487275 6.499180 3.616918 47 1 0 -2.260369 6.514512 3.627479 48 1 0 -1.377505 7.428159 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918021 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647691 4.234244 4.799819 0.000000 5 N 5.482260 3.871093 5.596406 2.847805 0.000000 6 N 5.977762 5.174900 6.188855 3.085210 1.352505 7 N 7.665870 5.319710 5.658217 4.506841 2.188586 8 N 2.551354 5.245482 7.415392 2.764057 4.375485 9 N 9.341985 12.661352 13.162479 9.004837 10.139812 10 C 7.255136 5.837287 6.174188 4.069217 2.084599 11 C 6.630329 4.014014 5.260131 3.820489 1.343540 12 C 4.117977 2.996434 5.825985 2.421319 1.449209 13 C 4.045228 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875231 2.438870 3.849319 15 C 3.697710 3.804019 5.594874 2.960448 5.057136 16 C 1.734535 4.218265 7.165789 2.938628 4.278130 17 C 1.718370 6.333006 9.531383 4.986323 5.953884 18 C 2.540023 6.338342 8.789153 4.083020 5.355367 19 C 8.187360 11.551356 12.266429 7.976356 9.148550 20 C 3.984787 7.620188 9.489794 4.756259 6.054326 21 C 4.699642 8.700315 10.839437 6.072310 7.038851 22 C 6.072251 9.922817 11.637164 6.956679 7.940673 23 C 6.758155 10.190894 11.222985 6.760366 7.982915 24 C 6.291550 9.291971 9.926310 5.609499 7.129939 25 C 4.977348 7.977227 8.988277 4.475736 6.116416 26 C 5.273677 2.369966 3.620786 2.360646 3.012766 27 C 6.427596 3.618425 2.346101 2.654524 3.657218 28 C 7.590327 4.070281 1.346371 4.037356 4.668663 29 C 7.836056 3.613990 2.350091 4.948531 5.139289 30 C 6.924178 2.343784 3.605895 4.797233 4.700454 31 C 5.610818 1.356928 4.059894 3.683476 3.672300 32 H 8.043583 6.911487 6.816625 4.792590 3.126666 33 H 6.810158 3.412984 5.072922 4.313368 2.133313 34 H 4.118322 4.772390 5.745003 0.977321 3.240415 35 H 2.847629 2.278102 6.220826 3.355077 4.117227 36 H 2.453609 7.246254 10.609984 6.049189 6.882193 37 H 4.423345 8.706514 11.363628 6.572417 7.290258 38 H 6.768849 10.780703 12.682853 7.975974 8.785753 39 H 7.115212 9.734162 9.768834 5.796868 7.455315 40 H 4.919329 7.364917 7.983766 3.631656 5.625060 41 H 6.569767 4.507229 2.584536 2.261184 3.778254 42 H 8.867655 4.502956 2.590950 5.991511 6.106629 43 H 7.360468 2.554612 4.506179 5.763676 5.426618 44 H 4.183717 2.295776 6.144687 3.359310 2.073718 45 H 3.538535 3.824737 6.766940 2.721899 2.044207 46 H 4.193545 4.642363 5.468543 2.623275 5.181300 47 H 3.433457 4.388076 6.569958 3.939849 5.961138 48 H 4.592852 3.471888 4.882125 3.367065 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446269 6.433048 0.000000 9 N 9.149645 11.238001 7.628203 0.000000 10 C 1.317537 1.358380 5.739662 9.921882 0.000000 11 C 2.200613 1.319532 5.666043 11.312262 2.087780 12 C 2.439962 3.603120 3.364693 10.017229 3.477301 13 C 3.301193 4.419310 2.967037 9.999650 4.296971 14 C 4.615594 5.900732 2.476409 10.045319 5.734072 15 C 5.743598 6.938583 3.180585 10.374846 6.788862 16 C 4.730071 6.442859 1.300684 8.885559 5.999751 17 C 6.069607 8.068489 2.302822 7.749392 7.381726 18 C 5.264912 7.383028 1.381667 6.857043 6.568148 19 C 8.225371 10.371386 6.488111 1.157412 9.082895 20 C 5.638391 7.871964 2.467405 5.383560 6.859837 21 C 6.542037 8.786792 3.729546 4.825831 7.718086 22 C 7.256072 9.501106 4.874461 3.505118 8.324589 23 C 7.174932 9.385344 5.086531 2.591370 8.152586 24 C 6.358870 8.532134 4.254284 3.505622 7.340873 25 C 5.538123 7.736763 2.876147 4.827002 6.653615 26 C 4.022534 4.375435 4.426656 11.337051 4.657478 27 C 4.394856 4.490081 5.188094 11.514244 4.783104 28 C 5.475419 5.062812 6.534026 12.829534 5.626632 29 C 6.165474 5.513498 7.204905 13.912950 6.296400 30 C 5.906854 5.416538 6.681883 13.776340 6.201190 31 C 4.902552 4.865365 5.356504 12.553122 5.429393 32 H 2.098305 2.151006 6.362233 9.626153 1.081065 33 H 3.229542 2.145963 6.159858 12.257951 3.146822 34 H 3.250969 5.040506 1.919401 8.150762 4.394046 35 H 5.092222 6.131471 3.316624 10.936887 6.147814 36 H 6.944569 8.963040 3.345285 7.701482 8.241148 37 H 6.912799 9.107694 4.065515 5.629620 8.111845 38 H 8.083687 10.306765 5.830603 3.487353 9.119267 39 H 6.614248 8.679169 4.894437 3.488308 7.477503 40 H 5.132475 7.229269 2.532387 5.639946 6.226843 41 H 4.190523 4.564302 4.939429 10.715975 4.592719 42 H 7.110793 6.237345 8.277521 14.915193 7.119307 43 H 6.700328 6.081482 7.437695 14.683022 6.966195 44 H 3.266166 3.955062 4.073599 10.944294 4.121105 45 H 2.527586 4.182786 2.756315 9.188833 3.751504 46 H 5.641512 6.970081 3.005528 9.657341 6.672237 47 H 6.642027 7.926300 3.474388 10.554414 7.748526 48 H 6.090407 6.952464 4.187084 11.338884 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976873 2.526382 1.506942 2.481670 17 C 7.239342 4.809246 4.825235 3.916771 4.664973 18 C 6.686722 4.391039 4.274910 3.672837 4.350961 19 C 10.358879 8.947553 8.922159 8.919695 9.277985 20 C 7.392104 5.362219 5.284752 4.937133 5.489388 21 C 8.368829 6.395425 6.521806 6.142935 6.775347 22 C 9.241297 7.469271 7.585908 7.340152 7.892932 23 C 9.242770 7.657923 7.619932 7.538555 7.942961 24 C 8.368258 6.821613 6.596011 6.599900 6.886249 25 C 7.400559 5.630700 5.344944 5.240325 5.575374 26 C 3.313266 2.515617 1.525463 2.537334 2.997959 27 C 3.739377 3.584012 2.536381 3.621034 3.662622 28 C 4.396830 4.719115 3.806072 4.763637 4.651818 29 C 4.696346 5.076620 4.348426 5.118539 5.091739 30 C 4.358715 4.386320 3.844262 4.417078 4.634063 31 C 3.668599 3.103782 2.557277 3.122684 3.614823 32 H 3.131498 4.464129 5.221923 6.638111 7.639217 33 H 1.080373 2.860538 3.598411 4.874905 5.922676 34 H 4.402949 2.664272 1.930552 2.481558 3.076717 35 H 4.909628 2.738038 2.163824 1.091717 2.153292 36 H 8.162217 5.770391 5.884773 4.952556 5.661483 37 H 8.609259 6.547676 6.810504 6.305247 7.047577 38 H 10.073072 8.327207 8.544906 8.268956 8.869991 39 H 8.618345 7.278137 6.937957 7.076281 7.229350 40 H 6.860524 5.149730 4.633854 4.619324 4.804945 41 H 4.035631 3.830584 2.733478 3.865117 3.816591 42 H 5.526370 6.123577 5.431235 6.168404 6.054530 43 H 4.998982 5.062660 4.689748 5.088637 5.344813 44 H 2.720011 1.089653 2.184922 2.812923 4.225004 45 H 3.297557 1.089277 2.176729 2.737805 4.183528 46 H 6.080231 4.222732 2.784161 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171192 1.091842 48 H 5.884076 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226148 0.000000 21 C 4.717554 3.027117 2.500925 3.716497 1.399122 22 C 5.973051 4.402185 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933608 3.763202 2.452100 2.418957 25 C 4.161077 3.753901 2.487165 3.717338 1.398343 26 C 3.869691 6.254444 5.761815 10.288133 6.767202 27 C 4.877259 7.243174 6.561538 10.529916 7.377565 28 C 6.126794 8.530548 7.910204 11.865512 8.754877 29 C 6.576018 8.989354 8.553841 12.909685 9.549055 30 C 5.870179 8.219182 7.962880 12.722577 9.092997 31 C 4.531502 6.861749 6.611896 11.479011 7.764490 32 H 6.786236 7.985515 7.083673 8.881452 7.164866 33 H 5.739798 7.647148 7.230570 11.274399 8.085671 34 H 2.440167 4.189447 3.174844 7.094356 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820202 2.742015 2.723897 4.581598 2.158321 38 H 6.858762 5.066107 4.644115 2.672999 3.401445 39 H 6.184529 5.870672 4.631905 2.673275 3.401508 40 H 3.784648 4.022179 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290316 9.774557 6.919999 42 H 7.639167 10.054619 9.629361 13.927627 10.618844 43 H 6.510985 8.775604 8.659554 13.611215 9.864638 44 H 3.387411 5.160549 5.010295 9.858588 6.122772 45 H 2.569729 3.956303 3.547292 8.105649 4.479171 46 H 2.769324 4.791357 4.198141 8.597430 5.102170 47 H 2.685114 4.464704 4.392231 9.448156 5.588240 48 H 3.436938 5.698727 5.407193 10.257791 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031692 9.070653 9.025595 7.924985 6.718382 27 C 8.702123 9.608990 9.365623 8.151562 7.069275 28 C 10.082224 10.990393 10.724509 9.489488 8.430267 29 C 10.838921 11.846044 11.706389 10.526742 9.386992 30 C 10.316542 11.422577 11.444979 10.360275 9.132832 31 C 8.963047 10.091865 10.173761 9.140326 7.882231 32 H 7.933180 8.371740 8.094748 7.336672 6.840898 33 H 9.088288 10.046502 10.107254 9.217154 8.168625 34 H 5.104778 5.995522 5.839043 4.726570 3.538816 35 H 6.797031 8.065432 8.393812 7.543026 6.170836 36 H 2.929241 4.246304 5.260327 5.271303 4.275246 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263468 9.056089 8.681114 7.414141 6.432752 42 H 11.915629 12.912009 12.743965 11.543886 10.425593 43 H 11.040890 12.199007 12.304973 11.266939 10.007005 44 H 7.076648 8.228839 8.539771 7.771815 6.543350 45 H 5.409892 6.503009 6.797817 6.086136 4.904875 46 H 6.455277 7.445016 7.325372 6.172372 4.940689 47 H 6.782667 7.941599 8.097432 7.135897 5.821814 48 H 7.837343 8.942441 8.944974 7.838068 6.554916 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612860 6.429519 7.189281 7.200358 33 H 3.166052 3.689826 4.094488 4.083598 3.606110 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.309000 8.318835 9.600987 10.029790 9.215804 37 H 8.331452 9.142368 10.508245 11.151033 10.504494 38 H 10.045943 10.630036 12.013192 12.838813 12.368861 39 H 8.148912 8.191524 9.476901 10.606720 10.581640 40 H 5.904803 6.139045 7.477974 8.484381 8.322662 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488535 5.708027 6.129240 5.423523 46 H 3.319630 3.649038 4.727754 5.433457 5.217264 47 H 4.007835 4.724254 5.633809 5.956959 5.404923 48 H 2.671944 3.194771 3.927323 4.236438 3.850208 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108865 4.161424 0.000000 34 H 4.434558 5.024645 4.982089 0.000000 35 H 2.827982 7.126645 4.779801 3.483583 0.000000 36 H 7.861035 8.796519 8.574245 5.230112 5.211525 37 H 9.129079 8.394329 9.261601 5.632560 6.806439 38 H 11.022718 9.124476 10.880956 7.017727 8.931503 39 H 9.437512 7.383120 9.493952 5.012668 8.081801 40 H 7.130639 6.480221 7.591179 2.756561 5.632982 41 H 3.363420 5.278904 4.253257 3.182830 4.521332 42 H 3.383811 7.967549 4.847942 6.933366 6.052491 43 H 2.132504 7.986102 4.103013 6.554082 4.562789 44 H 2.800207 5.158835 2.677560 3.644833 2.561067 45 H 4.099031 4.602619 3.783848 2.559397 3.028843 46 H 4.242155 7.415414 6.259518 2.653528 3.060121 47 H 4.428735 8.596352 6.840295 3.881587 2.514095 48 H 3.069368 7.887896 5.750517 3.754545 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708577 2.455944 0.000000 39 H 6.282708 4.951729 4.298252 0.000000 40 H 4.744394 4.292328 4.950966 2.470188 0.000000 41 H 8.221339 8.814983 10.099498 7.351477 5.456559 42 H 11.091055 12.233286 13.909969 11.582850 9.502722 43 H 9.723374 11.145034 13.113422 11.541129 9.239206 44 H 6.056210 7.087228 9.032658 8.286697 6.107746 45 H 4.864770 5.513171 7.318829 6.655986 4.598741 46 H 5.798897 6.885433 8.468967 6.399661 4.061960 47 H 5.351657 6.963030 8.869688 7.555610 5.164605 48 H 6.691884 8.110851 9.929647 8.105724 5.719948 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514110 0.000000 45 H 4.571364 7.187005 6.069619 1.770110 0.000000 46 H 3.490849 6.387156 6.050613 4.763284 4.411688 47 H 4.893546 6.870048 5.983097 4.908915 4.829181 48 H 3.557999 5.131482 4.544757 4.417724 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493528301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000016 -0.000016 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2788 367. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000061 0.000000759 0.000000294 2 9 0.000000347 0.000001118 0.000000665 3 9 -0.000000369 0.000000407 -0.000000080 4 8 -0.000000153 -0.000000028 -0.000000090 5 7 0.000000768 -0.000000171 0.000000423 6 7 0.000000599 -0.000000557 0.000000073 7 7 0.000001141 -0.000000364 0.000000454 8 7 -0.000000157 0.000000001 -0.000000189 9 7 -0.000000373 -0.000002194 -0.000001058 10 6 0.000000962 -0.000000858 0.000000345 11 6 0.000000798 -0.000000311 0.000000566 12 6 0.000000569 0.000000252 0.000000397 13 6 0.000000062 0.000000368 0.000000156 14 6 -0.000000194 0.000000639 0.000000177 15 6 -0.000000610 0.000000847 -0.000000053 16 6 -0.000000244 0.000000481 0.000000040 17 6 -0.000000107 0.000000291 0.000000037 18 6 -0.000000249 -0.000000069 -0.000000033 19 6 -0.000000724 -0.000001591 -0.000001244 20 6 -0.000000219 -0.000000506 -0.000000360 21 6 -0.000000056 -0.000000645 -0.000000255 22 6 0.000000051 -0.000001135 -0.000000579 23 6 -0.000000295 -0.000001393 -0.000000676 24 6 -0.000000532 -0.000001247 -0.000000601 25 6 -0.000000376 -0.000000847 -0.000000576 26 6 0.000000007 0.000000554 0.000000227 27 6 -0.000000187 0.000000391 0.000000051 28 6 -0.000000204 0.000000581 0.000000121 29 6 -0.000000042 0.000000963 0.000000350 30 6 0.000000139 0.000001139 0.000000536 31 6 0.000000185 0.000000922 0.000000495 32 1 0.000001029 -0.000001129 0.000000181 33 1 0.000000946 0.000000215 0.000000649 34 1 -0.000000164 -0.000000153 -0.000000177 35 1 -0.000000029 0.000000930 0.000000355 36 1 -0.000000028 0.000000268 0.000000079 37 1 0.000000085 -0.000000439 -0.000000153 38 1 -0.000000031 -0.000001171 -0.000000549 39 1 -0.000000707 -0.000001410 -0.000000969 40 1 -0.000000568 -0.000000668 -0.000000615 41 1 -0.000000300 0.000000091 -0.000000157 42 1 -0.000000068 0.000001109 0.000000399 43 1 0.000000266 0.000001431 0.000000739 44 1 0.000000649 0.000000450 0.000000598 45 1 0.000000520 0.000000044 0.000000333 46 1 -0.000000776 0.000000553 -0.000000260 47 1 -0.000000772 0.000001061 -0.000000067 48 1 -0.000000650 0.000001025 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002194 RMS 0.000000626 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 0.000000095 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= -2.96D-11 DEPred=-2.48D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.20278495D-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= 2.87415797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 -0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11343 0.00000 0.00000 0.00001 0.00001 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11458 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00001 0.00001 1.27170 D6 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83568 D7 -2.93455 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D11 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3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.032348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926441 6.673795 2 9 0 -1.988851 10.819396 2.821670 3 9 0 2.368153 9.375484 -0.054391 4 8 0 1.084419 8.418273 4.470436 5 7 0 1.125777 11.197758 5.089107 6 7 0 2.143736 10.918692 5.934774 7 7 0 2.701429 12.623949 4.566418 8 7 0 -0.492434 7.381498 6.490005 9 7 0 3.769465 4.254658 11.989873 10 6 0 3.060355 11.797191 5.582705 11 6 0 1.479445 12.213722 4.284226 12 6 0 -0.101780 10.427963 5.116084 13 6 0 -0.055049 9.191345 4.179924 14 6 0 -1.351268 8.339409 4.374018 15 6 0 -1.369228 7.118135 3.444040 16 6 0 -1.478481 7.879641 5.803460 17 6 0 -2.193901 7.228577 8.034226 18 6 0 -0.874596 7.012630 7.765502 19 6 0 2.985452 4.722410 11.278441 20 6 0 0.120966 6.429658 8.682225 21 6 0 -0.114472 6.371228 10.060157 22 6 0 0.818242 5.809920 10.914100 23 6 0 2.013890 5.301706 10.397126 24 6 0 2.264369 5.361660 9.023627 25 6 0 1.322396 5.922146 8.177881 26 6 0 0.070073 9.649267 2.730204 27 6 0 1.179240 9.294623 1.966534 28 6 0 1.283833 9.733949 0.658679 29 6 0 0.321193 10.524504 0.058038 30 6 0 -0.790606 10.885540 0.808425 31 6 0 -0.892530 10.445718 2.114776 32 1 0 4.019147 11.848629 6.079469 33 1 0 0.823864 12.619185 3.527244 34 1 0 0.912125 7.972864 5.323127 35 1 0 -2.207681 8.975047 4.140848 36 1 0 -2.744170 7.002764 8.934832 37 1 0 -1.027541 6.781998 10.475305 38 1 0 0.628918 5.770739 11.980351 39 1 0 3.191597 4.967421 8.624413 40 1 0 1.511106 5.963243 7.112421 41 1 0 1.954124 8.677047 2.399298 42 1 0 0.441631 10.846933 -0.968926 43 1 0 -1.578960 11.502565 0.394467 44 1 0 -0.929817 11.080972 4.841718 45 1 0 -0.239758 10.104714 6.147101 46 1 0 -0.487247 6.499170 3.616931 47 1 0 -2.260341 6.514490 3.627474 48 1 0 -1.377470 7.428137 2.397805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918000 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647684 4.234243 4.799821 0.000000 5 N 5.482223 3.871090 5.596406 2.847806 0.000000 6 N 5.977724 5.174897 6.188857 3.085212 1.352505 7 N 7.665831 5.319708 5.658222 4.506844 2.188586 8 N 2.551354 5.245483 7.415394 2.764060 4.375496 9 N 9.341984 12.661357 13.162478 9.004837 10.139837 10 C 7.255097 5.837284 6.174193 4.069220 2.084599 11 C 6.630291 4.014012 5.260132 3.820491 1.343540 12 C 4.117941 2.996431 5.825985 2.421318 1.449210 13 C 4.045214 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849319 15 C 3.697734 3.804025 5.594877 2.960444 5.057135 16 C 1.734534 4.218259 7.165791 2.938628 4.278125 17 C 1.718370 6.332991 9.531383 4.986317 5.953854 18 C 2.540022 6.338337 8.789154 4.083018 5.355360 19 C 8.187359 11.551361 12.266428 7.976357 9.148573 20 C 3.984787 7.620186 9.489794 4.756259 6.054330 21 C 4.699644 8.700299 10.839421 6.072290 7.038817 22 C 6.072253 9.922805 11.637150 6.956663 7.940650 23 C 6.758155 10.190897 11.222985 6.760367 7.982934 24 C 6.291548 9.291988 9.926327 5.609520 7.129999 25 C 4.977346 7.977244 8.988296 4.475761 6.116475 26 C 5.273667 2.369966 3.620787 2.360646 3.012766 27 C 6.427591 3.618424 2.346101 2.654526 3.657218 28 C 7.590323 4.070281 1.346371 4.037358 4.668663 29 C 7.836050 3.613990 2.350091 4.948533 5.139288 30 C 6.924166 2.343784 3.605895 4.797234 4.700451 31 C 5.610804 1.356928 4.059894 3.683476 3.672298 32 H 8.043545 6.911485 6.816632 4.792594 3.126666 33 H 6.810121 3.412981 5.072922 4.313370 2.133313 34 H 4.118314 4.772389 5.745003 0.977321 3.240425 35 H 2.847627 2.278101 6.220822 3.355078 4.117230 36 H 2.453610 7.246236 10.609985 6.049181 6.882155 37 H 4.423349 8.706483 11.363600 6.572383 7.290188 38 H 6.768852 10.780682 12.682829 7.975948 8.785707 39 H 7.115209 9.734192 9.768865 5.796905 7.455408 40 H 4.919324 7.364949 7.983803 3.631710 5.625160 41 H 6.569766 4.507229 2.584536 2.261186 3.778256 42 H 8.867649 4.502956 2.590950 5.991513 6.106627 43 H 7.360454 2.554612 4.506179 5.763677 5.426615 44 H 4.183676 2.295772 6.144687 3.359310 2.073718 45 H 3.538494 3.824735 6.766940 2.721898 2.044207 46 H 4.193567 4.642371 5.468555 2.623273 5.181300 47 H 3.433496 4.388079 6.569959 3.939847 5.961138 48 H 4.592875 3.471899 4.882122 3.367057 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433059 0.000000 9 N 9.149676 11.238035 7.628202 0.000000 10 C 1.317537 1.358380 5.739674 9.921917 0.000000 11 C 2.200613 1.319532 5.666054 11.312290 2.087780 12 C 2.439961 3.603120 3.364702 10.017245 3.477301 13 C 3.301194 4.419312 2.967041 9.999655 4.296972 14 C 4.615594 5.900734 2.476407 10.045315 5.734073 15 C 5.743597 6.938585 3.180571 10.374822 6.788862 16 C 4.730066 6.442855 1.300684 8.885558 5.999747 17 C 6.069575 8.068456 2.302822 7.749392 7.381693 18 C 5.264904 7.383021 1.381667 6.857042 6.568141 19 C 8.225399 10.371416 6.488109 1.157412 9.082927 20 C 5.638396 7.871969 2.467405 5.383559 6.859843 21 C 6.541996 8.786751 3.729542 4.825830 7.718042 22 C 7.256044 9.501077 4.874458 3.505117 8.324558 23 C 7.174955 9.385368 5.086530 2.591370 8.152611 24 C 6.358944 8.532209 4.254286 3.505621 7.340954 25 C 5.538195 7.736832 2.876151 4.827001 6.653690 26 C 4.022535 4.375437 4.426658 11.337053 4.657481 27 C 4.394859 4.490085 5.188096 11.514245 4.783109 28 C 5.475420 5.062816 6.534028 12.829534 5.626635 29 C 6.165474 5.513500 7.204906 13.912952 6.296402 30 C 5.906853 5.416538 6.681884 13.776343 6.201190 31 C 4.902550 4.865365 5.356506 12.553126 5.429393 32 H 2.098306 2.151006 6.362246 9.626194 1.081066 33 H 3.229541 2.145963 6.159867 12.257976 3.146822 34 H 3.250982 5.040518 1.919402 8.150764 4.394059 35 H 5.092225 6.131473 3.316626 10.936889 6.147817 36 H 6.944527 8.962997 3.345285 7.701481 8.241104 37 H 6.912717 9.107610 4.065508 5.629621 8.111756 38 H 8.083632 10.306707 5.830598 3.487353 9.119205 39 H 6.614364 8.679287 4.894441 3.488307 7.477632 40 H 5.132597 7.229386 2.532394 5.639946 6.226970 41 H 4.190527 4.564309 4.939431 10.715975 4.592725 42 H 7.110793 6.237347 8.277522 14.915195 7.119309 43 H 6.700326 6.081480 7.437696 14.683026 6.966194 44 H 3.266165 3.955063 4.073606 10.944311 4.121105 45 H 2.527585 4.182785 2.756326 9.188852 3.751502 46 H 5.641510 6.970086 3.005509 9.657307 6.672238 47 H 6.642027 7.926302 3.474375 10.554389 7.748526 48 H 6.090404 6.952465 4.187071 11.338857 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544393 1.563219 0.000000 15 C 5.897953 3.918815 2.562575 1.535152 0.000000 16 C 5.462752 2.976866 2.526380 1.506942 2.481671 17 C 7.239312 4.809219 4.825224 3.916771 4.664986 18 C 6.686715 4.391031 4.274907 3.672835 4.350957 19 C 10.358903 8.947569 8.922162 8.919691 9.277963 20 C 7.392108 5.362221 5.284753 4.937131 5.489377 21 C 8.368793 6.395398 6.521789 6.142929 6.775344 22 C 9.241272 7.469253 7.585895 7.340147 7.892924 23 C 9.242790 7.657935 7.619935 7.538552 7.942941 24 C 8.368321 6.821655 6.596033 6.599900 6.886220 25 C 7.400618 5.630743 5.344968 5.240326 5.575346 26 C 3.313268 2.515617 1.525462 2.537334 2.997962 27 C 3.739379 3.584012 2.536381 3.621034 3.662624 28 C 4.396831 4.719115 3.806072 4.763638 4.651822 29 C 4.696346 5.076619 4.348426 5.118540 5.091745 30 C 4.358714 4.386318 3.844261 4.417078 4.634070 31 C 3.668598 3.103780 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221925 6.638113 7.639217 33 H 1.080374 2.860539 3.598411 4.874906 5.922678 34 H 4.402959 2.664279 1.930553 2.481554 3.076702 35 H 4.909630 2.738041 2.163825 1.091717 2.153292 36 H 8.162178 5.770359 5.884761 4.952556 5.661499 37 H 8.609185 6.547621 6.810471 6.305238 7.047584 38 H 10.073023 8.327173 8.544883 8.268948 8.869988 39 H 8.618444 7.278202 6.937992 7.076283 7.229313 40 H 6.860626 5.149805 4.633899 4.619329 4.804906 41 H 4.035635 3.830585 2.733479 3.865118 3.816590 42 H 5.526370 6.123576 5.431235 6.168405 6.054536 43 H 4.998980 5.062657 4.689747 5.088637 5.344820 44 H 2.720012 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737805 4.183527 46 H 6.080235 4.222731 2.784162 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884077 4.244453 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716496 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792189 24 C 5.542439 4.933606 3.763201 2.452099 2.418957 25 C 4.161079 3.753897 2.487165 3.717337 1.398344 26 C 3.869690 6.254436 5.761812 10.288135 6.767202 27 C 4.877260 7.243170 6.561537 10.529918 7.377566 28 C 6.126794 8.530546 7.910204 11.865512 8.754877 29 C 6.576017 8.989349 8.553839 12.909687 9.549055 30 C 5.870177 8.219174 7.962877 12.722580 9.092996 31 C 4.531499 6.861738 6.611892 11.479015 7.764490 32 H 6.786233 7.985481 7.083665 8.881489 7.164872 33 H 5.739793 7.647120 7.230564 11.274422 8.085675 34 H 2.440165 4.189441 3.174841 7.094358 3.780338 35 H 2.120360 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820197 2.742024 2.723897 4.581598 2.158321 38 H 6.858760 5.066113 4.644115 2.672999 3.401445 39 H 6.184532 5.870667 4.631904 2.673274 3.401507 40 H 3.784652 4.022172 2.686876 4.590108 2.148096 41 H 4.899689 7.145389 6.290317 9.774558 6.919999 42 H 7.639166 10.054614 9.629359 13.927628 10.618844 43 H 6.510982 8.775593 8.659550 13.611218 9.864637 44 H 3.387403 5.160520 5.010287 9.858604 6.122774 45 H 2.569722 3.956270 3.547284 8.105666 4.479175 46 H 2.769324 4.791367 4.198133 8.597398 5.102152 47 H 2.685118 4.464728 4.392233 9.448132 5.588231 48 H 3.436938 5.698739 5.407190 10.257766 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031675 9.070639 9.025597 7.925004 6.718403 27 C 8.702107 9.608976 9.365624 8.151581 7.069295 28 C 10.082208 10.990379 10.724510 9.489505 8.430286 29 C 10.838906 11.846030 11.706390 10.526760 9.387010 30 C 10.316526 11.422564 11.444981 10.360293 9.132850 31 C 8.963031 10.091852 10.173764 9.140344 7.882249 32 H 7.933133 8.371706 8.094777 7.336762 6.840979 33 H 9.088255 10.046480 10.107272 9.217209 8.168677 34 H 5.104761 5.995508 5.839045 4.726590 3.538840 35 H 6.797030 8.065431 8.393814 7.543032 6.170842 36 H 2.929251 4.246311 5.260327 5.271297 4.275239 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263452 9.056075 8.681115 7.414161 6.432774 42 H 11.915614 12.911996 12.743966 11.543904 10.425610 43 H 11.040874 12.198994 12.304975 11.266956 10.007022 44 H 7.076623 8.228823 8.539783 7.771855 6.543389 45 H 5.409863 6.502991 6.797832 6.086182 4.904922 46 H 6.455268 7.445001 7.325343 6.172332 4.940651 47 H 6.782676 7.941600 8.097412 7.135859 5.821777 48 H 7.837337 8.942430 8.944953 7.838038 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612865 6.429524 7.189284 7.200359 33 H 3.166052 3.689827 4.094487 4.083596 3.606108 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046321 4.094280 36 H 7.308991 8.318831 9.600983 10.029784 9.215794 37 H 8.331421 9.142339 10.508216 11.151004 10.504464 38 H 10.045920 10.630012 12.013168 12.838790 12.368839 39 H 8.148944 8.191558 9.476933 10.606751 10.581670 40 H 5.904843 6.139087 7.478012 8.484415 8.322695 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920623 4.975769 4.040424 45 H 3.461014 4.488535 5.708027 6.129240 5.423522 46 H 3.319638 3.649047 4.727766 5.433470 5.217276 47 H 4.007836 4.724255 5.633811 5.956962 5.404927 48 H 2.671944 3.194767 3.927323 4.236443 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434558 5.024659 4.982096 0.000000 35 H 2.827979 7.126648 4.779803 3.483581 0.000000 36 H 7.861022 8.796474 8.574208 5.230105 5.211526 37 H 9.129048 8.394235 9.261533 5.632531 6.806434 38 H 11.022696 9.124407 10.880912 7.017706 8.931500 39 H 9.437543 7.383265 9.494040 5.012701 8.081808 40 H 7.130674 6.480357 7.591269 2.756615 5.632990 41 H 3.363420 5.278912 4.253258 3.182831 4.521330 42 H 3.383811 7.967552 4.847940 6.933366 6.052487 43 H 2.132504 7.986101 4.103010 6.554081 4.562785 44 H 2.800205 5.158835 2.677562 3.644838 2.561069 45 H 4.099030 4.602617 3.783848 2.559404 3.028848 46 H 4.242165 7.415415 6.259523 2.653510 3.060122 47 H 4.428737 8.596353 6.840297 3.881576 2.514093 48 H 3.069376 7.887894 5.750520 3.754528 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814955 10.099474 7.351511 5.456604 42 H 11.091049 12.233257 13.909946 11.582881 9.502756 43 H 9.723361 11.145004 13.113401 11.541158 9.239237 44 H 6.056174 7.087174 9.032626 8.286758 6.107811 45 H 4.864732 5.513111 7.318794 6.656053 4.598820 46 H 5.798912 6.885434 8.468957 6.399611 4.061906 47 H 5.351687 6.963056 8.869698 7.555558 5.164546 48 H 6.691900 8.110854 9.929640 8.105686 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478995 5.974883 4.514107 0.000000 45 H 4.571365 7.187004 6.069617 1.770110 0.000000 46 H 3.490855 6.387170 6.050626 4.763285 4.411684 47 H 4.893545 6.870051 5.983102 4.908914 4.829181 48 H 3.557991 5.131488 4.544769 4.417726 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494777551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2013 988. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000211 0.000000719 0.000000295 2 9 0.000000236 0.000001175 0.000000638 3 9 -0.000000430 0.000000414 -0.000000048 4 8 -0.000000147 0.000000104 -0.000000246 5 7 0.000000529 -0.000000346 0.000000581 6 7 0.000000892 -0.000000656 0.000000259 7 7 0.000001080 -0.000000700 0.000000583 8 7 -0.000000322 0.000000089 -0.000000279 9 7 -0.000000528 -0.000002114 -0.000001171 10 6 0.000000904 -0.000000547 0.000000138 11 6 0.000000943 -0.000000000 0.000000336 12 6 0.000000681 0.000000403 0.000000334 13 6 -0.000000140 0.000000102 0.000000181 14 6 -0.000000084 0.000000837 0.000000036 15 6 -0.000000712 0.000000709 -0.000000083 16 6 0.000000182 0.000000331 0.000000285 17 6 0.000000018 0.000000197 0.000000125 18 6 -0.000000117 -0.000000002 -0.000000094 19 6 -0.000000268 -0.000001833 -0.000000882 20 6 -0.000000269 -0.000000528 -0.000000420 21 6 -0.000000068 -0.000000635 -0.000000356 22 6 -0.000000379 -0.000001016 -0.000000537 23 6 -0.000000236 -0.000001415 -0.000000739 24 6 -0.000000514 -0.000001138 -0.000000914 25 6 -0.000000582 -0.000000728 -0.000000551 26 6 0.000000224 0.000000564 0.000000202 27 6 -0.000000267 0.000000364 0.000000145 28 6 -0.000000192 0.000000582 0.000000001 29 6 0.000000012 0.000000941 0.000000408 30 6 0.000000067 0.000001143 0.000000556 31 6 0.000000234 0.000000935 0.000000377 32 1 0.000000967 -0.000001211 0.000000178 33 1 0.000000933 0.000000229 0.000000681 34 1 -0.000000133 -0.000000187 -0.000000028 35 1 -0.000000002 0.000000909 0.000000424 36 1 -0.000000083 0.000000232 0.000000099 37 1 0.000000051 -0.000000512 -0.000000147 38 1 -0.000000066 -0.000001262 -0.000000496 39 1 -0.000000619 -0.000001350 -0.000000958 40 1 -0.000000493 -0.000000598 -0.000000605 41 1 -0.000000297 0.000000073 -0.000000119 42 1 -0.000000052 0.000001102 0.000000382 43 1 0.000000262 0.000001450 0.000000741 44 1 0.000000660 0.000000458 0.000000628 45 1 0.000000525 0.000000021 0.000000362 46 1 -0.000000778 0.000000601 -0.000000252 47 1 -0.000000762 0.000001073 -0.000000051 48 1 -0.000000651 0.000001022 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000063 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= 3.18D-11 DEPred=-5.03D-11 R=-6.33D-01 Trust test=-6.33D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.08396720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415802D-03 Quartic linear search produced a step of -0.77147. Iteration 1 RMS(Cart)= 0.00003327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 -0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 -0.00000 2.18719 R16 2.04292 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-0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 -0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 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 0.000033 0.000004 NO Predicted change in Energy=-1.404831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978143 7.926395 6.673782 2 9 0 -1.988848 10.819405 2.821673 3 9 0 2.368147 9.375475 -0.054392 4 8 0 1.084409 8.418258 4.470430 5 7 0 1.125794 11.197741 5.089110 6 7 0 2.143752 10.918663 5.934774 7 7 0 2.701459 12.623918 4.566421 8 7 0 -0.492437 7.381508 6.490008 9 7 0 3.769482 4.254708 11.989884 10 6 0 3.060379 11.797154 5.582706 11 6 0 1.479471 12.213703 4.284229 12 6 0 -0.101770 10.427958 5.116086 13 6 0 -0.055052 9.191341 4.179923 14 6 0 -1.351280 8.339418 4.374021 15 6 0 -1.369266 7.118154 3.444030 16 6 0 -1.478489 7.879637 5.803459 17 6 0 -2.193912 7.228537 8.034214 18 6 0 -0.874601 7.012621 7.765498 19 6 0 2.985466 4.722450 11.278450 20 6 0 0.120966 6.429662 8.682224 21 6 0 -0.114491 6.371196 10.060151 22 6 0 0.818227 5.809900 10.914097 23 6 0 2.013899 5.301735 10.397132 24 6 0 2.264398 5.361725 9.023638 25 6 0 1.322421 5.922199 8.177889 26 6 0 0.070070 9.649264 2.730204 27 6 0 1.179235 9.294616 1.966533 28 6 0 1.283830 9.733944 0.658679 29 6 0 0.321194 10.524505 0.058040 30 6 0 -0.790603 10.885546 0.808428 31 6 0 -0.892529 10.445722 2.114778 32 1 0 4.019172 11.848582 6.079470 33 1 0 0.823892 12.619174 3.527250 34 1 0 0.912120 7.972861 5.323128 35 1 0 -2.207686 8.975070 4.140866 36 1 0 -2.744184 7.002705 8.934813 37 1 0 -1.027580 6.781928 10.475294 38 1 0 0.628888 5.770690 11.980345 39 1 0 3.191645 4.967524 8.624429 40 1 0 1.511145 5.963323 7.112432 41 1 0 1.954116 8.677035 2.399296 42 1 0 0.441633 10.846936 -0.968923 43 1 0 -1.578954 11.502576 0.394471 44 1 0 -0.929801 11.080976 4.841721 45 1 0 -0.239751 10.104708 6.147103 46 1 0 -0.487285 6.499182 3.616898 47 1 0 -2.260379 6.514512 3.627475 48 1 0 -1.377527 7.428167 2.397798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918024 0.000000 3 F 8.714986 5.416649 0.000000 4 O 4.647690 4.234243 4.799819 0.000000 5 N 5.482261 3.871099 5.596402 2.847807 0.000000 6 N 5.977760 5.174904 6.188853 3.085213 1.352505 7 N 7.665871 5.319718 5.658216 4.506844 2.188586 8 N 2.551354 5.245480 7.415391 2.764053 4.375479 9 N 9.341984 12.661347 13.162469 9.004830 10.139797 10 C 7.255134 5.837293 6.174188 4.069221 2.084599 11 C 6.630332 4.014022 5.260126 3.820491 1.343540 12 C 4.117979 2.996436 5.825982 2.421319 1.449209 13 C 4.045229 2.869670 4.882134 1.407275 2.499332 14 C 2.847134 2.994430 5.875236 2.438871 3.849319 15 C 3.697708 3.804007 5.594882 2.960454 5.057137 16 C 1.734535 4.218264 7.165791 2.938626 4.278130 17 C 1.718370 6.333006 9.531384 4.986320 5.953878 18 C 2.540022 6.338341 8.789152 4.083015 5.355359 19 C 8.187359 11.551352 12.266419 7.976350 9.148535 20 C 3.984787 7.620185 9.489789 4.756253 6.054314 21 C 4.699642 8.700307 10.839427 6.072299 7.038828 22 C 6.072252 9.922809 11.637153 6.956668 7.940649 23 C 6.758155 10.190891 11.222977 6.760360 7.982902 24 C 6.291549 9.291972 9.926307 5.609498 7.129937 25 C 4.977347 7.977228 8.988276 4.475736 6.116417 26 C 5.273679 2.369966 3.620786 2.360645 3.012768 27 C 6.427598 3.618425 2.346101 2.654524 3.657216 28 C 7.590330 4.070281 1.346371 4.037356 4.668661 29 C 7.836061 3.613990 2.350091 4.948531 5.139289 30 C 6.924182 2.343784 3.605895 4.797232 4.700456 31 C 5.610822 1.356928 4.059894 3.683475 3.672303 32 H 8.043580 6.911494 6.816627 4.792595 3.126666 33 H 6.810163 3.412993 5.072916 4.313369 2.133313 34 H 4.118321 4.772390 5.745004 0.977321 3.240412 35 H 2.847629 2.278098 6.220833 3.355077 4.117223 36 H 2.453610 7.246255 10.609985 6.049185 6.882187 37 H 4.423346 8.706502 11.363615 6.572402 7.290227 38 H 6.768850 10.780693 12.682839 7.975960 8.785722 39 H 7.115210 9.734167 9.768834 5.796872 7.455322 40 H 4.919327 7.364924 7.983771 3.631664 5.625074 41 H 6.569770 4.507229 2.584536 2.261184 3.778250 42 H 8.867659 4.502956 2.590950 5.991511 6.106628 43 H 7.360472 2.554612 4.506179 5.763676 5.426621 44 H 4.183723 2.295778 6.144682 3.359310 2.073718 45 H 3.538535 3.824738 6.766938 2.721901 2.044207 46 H 4.193549 4.642348 5.468539 2.623278 5.181301 47 H 3.433451 4.388068 6.569970 3.939851 5.961138 48 H 4.592847 3.471869 4.882143 3.367078 5.264928 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446262 6.433042 0.000000 9 N 9.149626 11.237979 7.628203 0.000000 10 C 1.317537 1.358380 5.739654 9.921858 0.000000 11 C 2.200613 1.319532 5.666038 11.312245 2.087780 12 C 2.439961 3.603120 3.364690 10.017221 3.477301 13 C 3.301194 4.419313 2.967034 9.999645 4.296973 14 C 4.615593 5.900733 2.476409 10.045319 5.734073 15 C 5.743603 6.938588 3.180592 10.374858 6.788868 16 C 4.730069 6.442859 1.300684 8.885559 5.999749 17 C 6.069597 8.068481 2.302822 7.749391 7.381716 18 C 5.264900 7.383019 1.381667 6.857042 6.568136 19 C 8.225352 10.371364 6.488111 1.157412 9.082871 20 C 5.638375 7.871949 2.467405 5.383559 6.859820 21 C 6.542007 8.786762 3.729544 4.825830 7.718053 22 C 7.256041 9.501074 4.874460 3.505117 8.324554 23 C 7.174913 9.385324 5.086531 2.591370 8.152564 24 C 6.358867 8.532130 4.254285 3.505622 7.340868 25 C 5.538122 7.736762 2.876149 4.827002 6.653613 26 C 4.022536 4.375439 4.426653 11.337044 4.657483 27 C 4.394856 4.490082 5.188092 11.514236 4.783106 28 C 5.475419 5.062813 6.534024 12.829525 5.626634 29 C 6.165475 5.513502 7.204903 13.912942 6.296404 30 C 5.906857 5.416545 6.681881 13.776333 6.201196 31 C 4.902555 4.865372 5.356502 12.553116 5.429399 32 H 2.098306 2.151006 6.362225 9.626125 1.081066 33 H 3.229541 2.145963 6.159854 12.257935 3.146822 34 H 3.250966 5.040503 1.919398 8.150756 4.394043 35 H 5.092217 6.131468 3.316623 10.936885 6.147811 36 H 6.944558 8.963031 3.345285 7.701480 8.241136 37 H 6.912760 9.107654 4.065512 5.629620 8.111802 38 H 8.083648 10.306724 5.830601 3.487353 9.119222 39 H 6.614256 8.679175 4.894439 3.488307 7.477511 40 H 5.132491 7.229284 2.532391 5.639946 6.226859 41 H 4.190521 4.564301 4.939427 10.715966 4.592718 42 H 7.110794 6.237349 8.277519 14.915185 7.119311 43 H 6.700332 6.081489 7.437693 14.683016 6.966202 44 H 3.266165 3.955062 4.073598 10.944288 4.121105 45 H 2.527586 4.182785 2.756311 9.188827 3.751503 46 H 5.641517 6.970084 3.005543 9.657362 6.672243 47 H 6.642028 7.926304 3.474391 10.554422 7.748529 48 H 6.090416 6.952474 4.187092 11.338900 6.994762 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544392 1.563218 0.000000 15 C 5.897953 3.918816 2.562577 1.535153 0.000000 16 C 5.462757 2.976873 2.526382 1.506942 2.481672 17 C 7.239338 4.809243 4.825233 3.916771 4.664978 18 C 6.686714 4.391034 4.274907 3.672837 4.350968 19 C 10.358862 8.947545 8.922153 8.919695 9.277997 20 C 7.392092 5.362212 5.284748 4.937134 5.489398 21 C 8.368804 6.395409 6.521797 6.142933 6.775358 22 C 9.241271 7.469256 7.585898 7.340151 7.892944 23 C 9.242754 7.657915 7.619926 7.538555 7.942973 24 C 8.368256 6.821614 6.596012 6.599903 6.886260 25 C 7.400559 5.630703 5.344946 5.240328 5.575384 26 C 3.313269 2.515617 1.525463 2.537335 2.997958 27 C 3.739375 3.584010 2.536381 3.621037 3.662628 28 C 4.396828 4.719113 3.806072 4.763641 4.651822 29 C 4.696347 5.076618 4.348426 5.118541 5.091739 30 C 4.358719 4.386320 3.844262 4.417078 4.634058 31 C 3.668604 3.103783 2.557277 3.122683 3.614817 32 H 3.131499 4.464129 5.221926 6.638113 7.639225 33 H 1.080373 2.860538 3.598412 4.874906 5.922676 34 H 4.402946 2.664270 1.930552 2.481561 3.076728 35 H 4.909626 2.738032 2.163823 1.091717 2.153292 36 H 8.162211 5.770389 5.884772 4.952556 5.661487 37 H 8.609226 6.547654 6.810490 6.305244 7.047587 38 H 10.073038 8.327187 8.544893 8.268954 8.870003 39 H 8.618352 7.278145 6.937961 7.076285 7.229361 40 H 6.860538 5.149744 4.633863 4.619330 4.804954 41 H 4.035627 3.830581 2.733478 3.865122 3.816601 42 H 5.526371 6.123575 5.431235 6.168406 6.054529 43 H 4.998988 5.062660 4.689747 5.088636 5.344804 44 H 2.720011 1.089653 2.184922 2.812921 4.225000 45 H 3.297557 1.089277 2.176729 2.737803 4.183529 46 H 6.080231 4.222732 2.784158 2.169376 1.091283 47 H 6.848254 4.710691 3.511990 2.171192 1.091842 48 H 5.884082 4.244454 2.834377 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598329 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716496 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433957 2.792190 24 C 5.542439 4.933607 3.763202 2.452099 2.418957 25 C 4.161078 3.753899 2.487165 3.717337 1.398343 26 C 3.869692 6.254443 5.761813 10.288126 6.767198 27 C 4.877260 7.243173 6.561536 10.529909 7.377561 28 C 6.126795 8.530549 7.910203 11.865503 8.754873 29 C 6.576019 8.989355 8.553839 12.909678 9.549051 30 C 5.870180 8.219183 7.962879 12.722571 9.092993 31 C 4.531502 6.861749 6.611895 11.479006 7.764487 32 H 6.786234 7.985503 7.083659 8.881424 7.164847 33 H 5.739799 7.647146 7.230565 11.274384 8.085661 34 H 2.440167 4.189444 3.174840 7.094350 3.780332 35 H 2.120359 4.267168 4.332007 9.797893 5.703127 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820200 2.742019 2.723897 4.581598 2.158321 38 H 6.858761 5.066110 4.644115 2.672999 3.401445 39 H 6.184531 5.870669 4.631904 2.673274 3.401508 40 H 3.784651 4.022176 2.686877 4.590108 2.148096 41 H 4.899689 7.145389 6.290314 9.774549 6.919993 42 H 7.639169 10.054620 9.629360 13.927619 10.618841 43 H 6.510985 8.775605 8.659552 13.611210 9.864635 44 H 3.387413 5.160550 5.010293 9.858582 6.122768 45 H 2.569728 3.956298 3.547287 8.105643 4.479165 46 H 2.769330 4.791369 4.198157 8.597451 5.102189 47 H 2.685112 4.464705 4.392235 9.448163 5.588246 48 H 3.436938 5.698729 5.407200 10.257806 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031683 9.070643 9.025590 7.924984 6.718383 27 C 8.702113 9.608979 9.365616 8.151561 7.069275 28 C 10.082215 10.990382 10.724502 9.489486 8.430267 29 C 10.838913 11.846034 11.706383 10.526741 9.386992 30 C 10.316534 11.422568 11.444974 10.360275 9.132833 31 C 8.963039 10.091856 10.173756 9.140326 7.882232 32 H 7.933143 8.371699 8.094723 7.336666 6.840895 33 H 9.088267 10.046480 10.107240 9.217152 8.168625 34 H 5.104767 5.995511 5.839037 4.726569 3.538816 35 H 6.797027 8.065427 8.393810 7.543027 6.170837 36 H 2.929245 4.246307 5.260326 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263458 9.056078 8.681106 7.414139 6.432752 42 H 11.915620 12.911999 12.743959 11.543885 10.425593 43 H 11.040882 12.198998 12.304968 11.266939 10.007006 44 H 7.076636 8.228827 8.539765 7.771818 6.543355 45 H 5.409875 6.502994 6.797811 6.086140 4.904880 46 H 6.455298 7.445038 7.325393 6.172390 4.940707 47 H 6.782676 7.941609 8.097440 7.135902 5.821817 48 H 7.837353 8.942453 8.944989 7.838083 6.554930 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625832 5.612863 6.429523 7.189286 7.200365 33 H 3.166054 3.689823 4.094484 4.083597 3.606114 34 H 3.200411 3.617336 4.999667 5.880581 5.636090 35 H 2.762730 4.037458 4.989208 5.046330 4.094287 36 H 7.309000 8.318835 9.600988 10.029792 9.215806 37 H 8.331439 9.142355 10.508233 11.151021 10.504482 38 H 10.045931 10.630022 12.013178 12.838800 12.368849 39 H 8.148915 8.191527 9.476903 10.606722 10.581643 40 H 5.904810 6.139052 7.477980 8.484386 8.322668 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988210 4.920620 4.975766 4.040424 45 H 3.461013 4.488533 5.708026 6.129239 5.423522 46 H 3.319621 3.649033 4.727746 5.433445 5.217249 47 H 4.007837 4.724262 5.633818 5.956964 5.404924 48 H 2.671948 3.194786 3.927336 4.236441 3.850201 31 32 33 34 35 31 C 0.000000 32 H 6.466189 0.000000 33 H 3.108870 4.161424 0.000000 34 H 4.434558 5.024643 4.982086 0.000000 35 H 2.827983 7.126641 4.779800 3.483584 0.000000 36 H 7.861035 8.796505 8.574243 5.230108 5.211525 37 H 9.129067 8.394281 9.261572 5.632546 6.806432 38 H 11.022706 9.124424 10.880927 7.017714 8.931497 39 H 9.437515 7.383128 9.493958 5.012672 8.081803 40 H 7.130645 6.480238 7.591192 2.756571 5.632986 41 H 3.363420 5.278906 4.253251 3.182831 4.521337 42 H 3.383811 7.967554 4.847941 6.933367 6.052497 43 H 2.132504 7.986109 4.103019 6.554082 4.562791 44 H 2.800206 5.158834 2.677560 3.644832 2.561060 45 H 4.099031 4.602618 3.783848 2.559396 3.028835 46 H 4.242141 7.415422 6.259514 2.653542 3.060121 47 H 4.428733 8.596356 6.840298 3.881593 2.514098 48 H 3.069359 7.887911 5.750519 3.754561 2.473935 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708581 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744388 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814970 10.099484 7.351479 5.456566 42 H 11.091057 12.233274 13.909956 11.582852 9.502728 43 H 9.723376 11.145022 13.113411 11.541132 9.239212 44 H 6.056211 7.087208 9.032640 8.286706 6.107759 45 H 4.864765 5.513147 7.318808 6.655996 4.598757 46 H 5.798910 6.885453 8.468990 6.399678 4.061974 47 H 5.351658 6.963041 8.869699 7.555613 5.164604 48 H 6.691886 8.110859 9.929659 8.105741 5.719962 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478990 5.974880 4.514108 0.000000 45 H 4.571363 7.187003 6.069618 1.770110 0.000000 46 H 3.490850 6.387144 6.050597 4.763281 4.411692 47 H 4.893557 6.870054 5.983096 4.908912 4.829178 48 H 3.558022 5.131485 4.544745 4.417718 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298963 0.0724521 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4496010839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000013 -0.000017 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000025 -0.000016 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3453 3378. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2126 320. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 0.000000256 0.000000930 0.000000355 2 9 0.000000376 0.000001152 0.000000631 3 9 -0.000000332 0.000000390 -0.000000121 4 8 -0.000000172 0.000000106 -0.000000149 5 7 0.000000880 -0.000000245 0.000000310 6 7 0.000000678 -0.000000538 0.000000255 7 7 0.000001142 -0.000000337 0.000000292 8 7 -0.000000069 -0.000000050 -0.000000282 9 7 -0.000000532 -0.000002101 -0.000001196 10 6 0.000000880 -0.000000989 0.000000386 11 6 0.000000620 -0.000000188 0.000000597 12 6 0.000000541 0.000000232 0.000000372 13 6 -0.000000000 0.000000394 0.000000141 14 6 -0.000000144 0.000000687 0.000000267 15 6 -0.000000522 0.000000852 -0.000000037 16 6 -0.000000398 0.000000612 -0.000000133 17 6 -0.000000026 0.000000165 -0.000000101 18 6 -0.000000361 -0.000000153 0.000000496 19 6 -0.000000183 -0.000001917 -0.000000775 20 6 -0.000000224 -0.000000510 -0.000000477 21 6 0.000000026 -0.000000523 -0.000000357 22 6 -0.000000277 -0.000001028 -0.000000519 23 6 -0.000000467 -0.000001292 -0.000000801 24 6 -0.000000514 -0.000001172 -0.000000946 25 6 -0.000000553 -0.000000914 -0.000000524 26 6 0.000000087 0.000000526 0.000000167 27 6 -0.000000260 0.000000409 0.000000134 28 6 -0.000000254 0.000000569 0.000000192 29 6 0.000000023 0.000000958 0.000000290 30 6 0.000000076 0.000001170 0.000000543 31 6 0.000000192 0.000000891 0.000000584 32 1 0.000001038 -0.000001141 0.000000171 33 1 0.000001012 0.000000200 0.000000677 34 1 -0.000000209 -0.000000254 -0.000000173 35 1 -0.000000078 0.000000787 0.000000306 36 1 -0.000000036 0.000000257 0.000000060 37 1 0.000000094 -0.000000451 -0.000000135 38 1 -0.000000014 -0.000001188 -0.000000519 39 1 -0.000000661 -0.000001433 -0.000000955 40 1 -0.000000524 -0.000000659 -0.000000619 41 1 -0.000000327 0.000000097 -0.000000177 42 1 -0.000000071 0.000001109 0.000000377 43 1 0.000000246 0.000001442 0.000000725 44 1 0.000000665 0.000000445 0.000000603 45 1 0.000000545 0.000000066 0.000000342 46 1 -0.000000773 0.000000547 -0.000000213 47 1 -0.000000771 0.000001076 -0.000000091 48 1 -0.000000624 0.000001015 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000104 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= 1.09D-11 DEPred=-1.40D-11 R=-7.77D-01 Trust test=-7.77D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.03259521D-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= 2.87415795D-03 Quartic linear search produced a step of -0.45336. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 R7 2.55586 -0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 -0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 0.00000 -0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 -0.00000 0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 0.00000 2.61192 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 -0.00000 0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 -0.00000 0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 -0.00000 0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00429 D101 -3.12677 0.00000 -0.00000 0.00000 0.00000 -3.12677 D102 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 -0.00000 0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.795358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978138 7.926405 6.673785 2 9 0 -1.988851 10.819397 2.821669 3 9 0 2.368155 9.375482 -0.054388 4 8 0 1.084412 8.418264 4.470433 5 7 0 1.125785 11.197748 5.089110 6 7 0 2.143742 10.918675 5.934778 7 7 0 2.701445 12.623932 4.566425 8 7 0 -0.492436 7.381504 6.490006 9 7 0 3.769477 4.254689 11.989879 10 6 0 3.060366 11.797170 5.582711 11 6 0 1.479459 12.213712 4.284231 12 6 0 -0.101776 10.427960 5.116085 13 6 0 -0.055051 9.191342 4.179924 14 6 0 -1.351276 8.339415 4.374019 15 6 0 -1.369254 7.118149 3.444030 16 6 0 -1.478486 7.879636 5.803458 17 6 0 -2.193908 7.228546 8.034216 18 6 0 -0.874599 7.012622 7.765498 19 6 0 2.985462 4.722436 11.278446 20 6 0 0.120968 6.429660 8.682223 21 6 0 -0.114475 6.371223 10.060154 22 6 0 0.818241 5.809923 10.914099 23 6 0 2.013897 5.301724 10.397129 24 6 0 2.264381 5.361686 9.023630 25 6 0 1.322405 5.922164 8.177883 26 6 0 0.070072 9.649265 2.730204 27 6 0 1.179240 9.294621 1.966535 28 6 0 1.283835 9.733948 0.658681 29 6 0 0.321197 10.524504 0.058040 30 6 0 -0.790603 10.885542 0.808426 31 6 0 -0.892529 10.445719 2.114776 32 1 0 4.019158 11.848603 6.079477 33 1 0 0.823881 12.619179 3.527250 34 1 0 0.912121 7.972864 5.323130 35 1 0 -2.207684 8.975063 4.140860 36 1 0 -2.744179 7.002718 8.934818 37 1 0 -1.027551 6.781982 10.475300 38 1 0 0.628914 5.770737 11.980350 39 1 0 3.191615 4.967458 8.624418 40 1 0 1.511119 5.963265 7.112423 41 1 0 1.954122 8.677043 2.399300 42 1 0 0.441637 10.846935 -0.968923 43 1 0 -1.578956 11.502569 0.394468 44 1 0 -0.929809 11.080975 4.841718 45 1 0 -0.239757 10.104711 6.147102 46 1 0 -0.487267 6.499186 3.616896 47 1 0 -2.260361 6.514500 3.627479 48 1 0 -1.377521 7.428160 2.397798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918017 0.000000 3 F 8.714986 5.416649 0.000000 4 O 4.647687 4.234243 4.799820 0.000000 5 N 5.482250 3.871098 5.596401 2.847807 0.000000 6 N 5.977748 5.174904 6.188854 3.085213 1.352505 7 N 7.665859 5.319718 5.658217 4.506846 2.188586 8 N 2.551354 5.245481 7.415391 2.764054 4.375484 9 N 9.341984 12.661351 13.162469 9.004831 10.139811 10 C 7.255122 5.837293 6.174190 4.069222 2.084599 11 C 6.630320 4.014022 5.260127 3.820492 1.343540 12 C 4.117968 2.996435 5.825982 2.421319 1.449209 13 C 4.045225 2.869669 4.882134 1.407275 2.499332 14 C 2.847135 2.994429 5.875236 2.438871 3.849319 15 C 3.697716 3.804007 5.594882 2.960452 5.057137 16 C 1.734535 4.218262 7.165791 2.938626 4.278129 17 C 1.718370 6.333002 9.531384 4.986317 5.953871 18 C 2.540022 6.338340 8.789152 4.083014 5.355359 19 C 8.187359 11.551356 12.266419 7.976351 9.148548 20 C 3.984786 7.620185 9.489789 4.756253 6.054319 21 C 4.699644 8.700299 10.839418 6.072288 7.038811 22 C 6.072253 9.922803 11.637145 6.956660 7.940638 23 C 6.758154 10.190893 11.222976 6.760361 7.982912 24 C 6.291547 9.291982 9.926316 5.609510 7.129970 25 C 4.977345 7.977239 8.988286 4.475750 6.116450 26 C 5.273676 2.369966 3.620787 2.360646 3.012768 27 C 6.427597 3.618424 2.346101 2.654524 3.657215 28 C 7.590329 4.070281 1.346371 4.037357 4.668661 29 C 7.836058 3.613990 2.350091 4.948531 5.139289 30 C 6.924178 2.343784 3.605895 4.797233 4.700455 31 C 5.610817 1.356928 4.059894 3.683476 3.672303 32 H 8.043568 6.911494 6.816630 4.792596 3.126666 33 H 6.810151 3.412993 5.072916 4.313370 2.133313 34 H 4.118318 4.772389 5.745004 0.977321 3.240416 35 H 2.847628 2.278097 6.220832 3.355077 4.117223 36 H 2.453610 7.246251 10.609985 6.049182 6.882177 37 H 4.423349 8.706486 11.363599 6.572384 7.290191 38 H 6.768852 10.780682 12.682825 7.975946 8.785699 39 H 7.115208 9.734184 9.768851 5.796892 7.455372 40 H 4.919323 7.364943 7.983791 3.631695 5.625130 41 H 6.569769 4.507229 2.584536 2.261185 3.778250 42 H 8.867657 4.502956 2.590950 5.991511 6.106628 43 H 7.360468 2.554612 4.506179 5.763676 5.426620 44 H 4.183710 2.295777 6.144682 3.359310 2.073718 45 H 3.538522 3.824737 6.766938 2.721901 2.044207 46 H 4.193562 4.642345 5.468532 2.623273 5.181297 47 H 3.433462 4.388074 6.569971 3.939847 5.961138 48 H 4.592851 3.471870 4.882148 3.367081 5.264930 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446267 6.433047 0.000000 9 N 9.149643 11.237997 7.628203 0.000000 10 C 1.317537 1.358380 5.739660 9.921877 0.000000 11 C 2.200613 1.319532 5.666043 11.312260 2.087780 12 C 2.439961 3.603120 3.364694 10.017231 3.477301 13 C 3.301195 4.419314 2.967035 9.999648 4.296974 14 C 4.615594 5.900734 2.476409 10.045318 5.734074 15 C 5.743602 6.938588 3.180587 10.374849 6.788868 16 C 4.730068 6.442858 1.300684 8.885559 5.999749 17 C 6.069589 8.068473 2.302822 7.749391 7.381707 18 C 5.264900 7.383019 1.381667 6.857042 6.568136 19 C 8.225367 10.371381 6.488110 1.157412 9.082889 20 C 5.638380 7.871954 2.467405 5.383559 6.859825 21 C 6.541987 8.786742 3.729541 4.825831 7.718032 22 C 7.256028 9.501060 4.874458 3.505118 8.324539 23 C 7.174927 9.385337 5.086531 2.591370 8.152578 24 C 6.358907 8.532170 4.254287 3.505622 7.340911 25 C 5.538162 7.736800 2.876152 4.827002 6.653655 26 C 4.022537 4.375441 4.426654 11.337046 4.657484 27 C 4.394857 4.490084 5.188092 11.514237 4.783108 28 C 5.475419 5.062815 6.534025 12.829526 5.626635 29 C 6.165476 5.513503 7.204904 13.912944 6.296405 30 C 5.906857 5.416545 6.681881 13.776336 6.201196 31 C 4.902555 4.865373 5.356503 12.553119 5.429400 32 H 2.098306 2.151006 6.362231 9.626147 1.081066 33 H 3.229541 2.145963 6.159858 12.257949 3.146822 34 H 3.250970 5.040508 1.919397 8.150758 4.394048 35 H 5.092218 6.131469 3.316623 10.936886 6.147811 36 H 6.944547 8.963020 3.345285 7.701479 8.241125 37 H 6.912718 9.107612 4.065507 5.629621 8.111757 38 H 8.083620 10.306694 5.830598 3.487353 9.119191 39 H 6.614317 8.679238 4.894443 3.488307 7.477579 40 H 5.132558 7.229348 2.532397 5.639946 6.226928 41 H 4.190522 4.564302 4.939427 10.715966 4.592720 42 H 7.110795 6.237350 8.277520 14.915186 7.119312 43 H 6.700332 6.081490 7.437694 14.683019 6.966202 44 H 3.266165 3.955061 4.073602 10.944298 4.121105 45 H 2.527586 4.182785 2.756317 9.188839 3.751502 46 H 5.641513 6.970080 3.005540 9.657353 6.672239 47 H 6.642026 7.926305 3.474380 10.554403 7.748528 48 H 6.090420 6.952478 4.187089 11.338894 6.994767 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799094 2.544392 1.563219 0.000000 15 C 5.897954 3.918815 2.562576 1.535153 0.000000 16 C 5.462756 2.976872 2.526382 1.506942 2.481672 17 C 7.239330 4.809236 4.825230 3.916772 4.664981 18 C 6.686714 4.391034 4.274906 3.672837 4.350966 19 C 10.358876 8.947555 8.922156 8.919694 9.277988 20 C 7.392096 5.362215 5.284749 4.937133 5.489394 21 C 8.368786 6.395396 6.521787 6.142930 6.775357 22 C 9.241259 7.469247 7.585892 7.340148 7.892941 23 C 9.242765 7.657923 7.619929 7.538554 7.942965 24 C 8.368290 6.821638 6.596024 6.599904 6.886248 25 C 7.400592 5.630728 5.344959 5.240330 5.575372 26 C 3.313270 2.515617 1.525463 2.537335 2.997958 27 C 3.739376 3.584010 2.536381 3.621037 3.662627 28 C 4.396829 4.719112 3.806072 4.763641 4.651822 29 C 4.696348 5.076618 4.348426 5.118541 5.091739 30 C 4.358720 4.386319 3.844262 4.417078 4.634058 31 C 3.668605 3.103782 2.557277 3.122682 3.614817 32 H 3.131499 4.464129 5.221927 6.638113 7.639225 33 H 1.080373 2.860539 3.598412 4.874906 5.922676 34 H 4.402951 2.664273 1.930552 2.481559 3.076723 35 H 4.909626 2.738033 2.163823 1.091717 2.153292 36 H 8.162201 5.770380 5.884768 4.952557 5.661492 37 H 8.609188 6.547625 6.810472 6.305238 7.047590 38 H 10.073013 8.327170 8.544881 8.268949 8.870003 39 H 8.618405 7.278181 6.937981 7.076288 7.229345 40 H 6.860594 5.149786 4.633888 4.619334 4.804936 41 H 4.035628 3.830581 2.733478 3.865122 3.816601 42 H 5.526372 6.123575 5.431235 6.168406 6.054529 43 H 4.998988 5.062659 4.689747 5.088635 5.344805 44 H 2.720010 1.089653 2.184922 2.812921 4.225000 45 H 3.297556 1.089277 2.176729 2.737803 4.183528 46 H 6.080226 4.222729 2.784154 2.169376 1.091283 47 H 6.848255 4.710691 3.511990 2.171192 1.091842 48 H 5.884086 4.244456 2.834379 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598329 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418995 23 C 6.320141 5.196309 4.265684 1.433958 2.792189 24 C 5.542440 4.933605 3.763201 2.452099 2.418957 25 C 4.161080 3.753896 2.487165 3.717337 1.398344 26 C 3.869691 6.254441 5.761812 10.288128 6.767198 27 C 4.877260 7.243172 6.561535 10.529910 7.377561 28 C 6.126795 8.530548 7.910202 11.865504 8.754873 29 C 6.576018 8.989354 8.553839 12.909679 9.549051 30 C 5.870179 8.219181 7.962878 12.722573 9.092993 31 C 4.531501 6.861746 6.611894 11.479008 7.764487 32 H 6.786234 7.985494 7.083659 8.881445 7.164853 33 H 5.739799 7.647138 7.230565 11.274397 8.085665 34 H 2.440166 4.189441 3.174838 7.094351 3.780332 35 H 2.120359 4.267169 4.332008 9.797894 5.703128 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820196 2.742025 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.672999 3.401445 39 H 6.184533 5.870666 4.631904 2.673275 3.401508 40 H 3.784654 4.022171 2.686877 4.590108 2.148096 41 H 4.899689 7.145389 6.290314 9.774549 6.919993 42 H 7.639168 10.054619 9.629359 13.927620 10.618841 43 H 6.510984 8.775602 8.659552 13.611212 9.864635 44 H 3.387412 5.160543 5.010293 9.858592 6.122772 45 H 2.569727 3.956290 3.547287 8.105654 4.479170 46 H 2.769334 4.791378 4.198159 8.597443 5.102188 47 H 2.685109 4.464707 4.392228 9.448145 5.588234 48 H 3.436938 5.698731 5.407200 10.257801 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031674 9.070636 9.025591 7.924995 6.718394 27 C 8.702104 9.608972 9.365617 8.151571 7.069286 28 C 10.082206 10.990375 10.724502 9.489495 8.430277 29 C 10.838904 11.846027 11.706384 10.526750 9.387002 30 C 10.316525 11.422562 11.444975 10.360285 9.132843 31 C 8.963030 10.091849 10.173758 9.140336 7.882243 32 H 7.933120 8.371683 8.094739 7.336714 6.840940 33 H 9.088251 10.046469 10.107251 9.217183 8.168655 34 H 5.104758 5.995504 5.839038 4.726581 3.538830 35 H 6.797024 8.065426 8.393811 7.543030 6.170841 36 H 2.929251 4.246311 5.260325 5.271295 4.275238 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263449 9.056070 8.681107 7.414149 6.432763 42 H 11.915612 12.911992 12.743960 11.543894 10.425603 43 H 11.040874 12.198992 12.304970 11.266949 10.007016 44 H 7.076624 8.228820 8.539773 7.771841 6.543378 45 H 5.409862 6.502986 6.797821 6.086166 4.904908 46 H 6.455302 7.445039 7.325386 6.172378 4.940695 47 H 6.782674 7.941603 8.097423 7.135876 5.821791 48 H 7.837353 8.942452 8.944984 7.838075 6.554922 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625833 5.612865 6.429525 7.189288 7.200366 33 H 3.166055 3.689824 4.094485 4.083598 3.606114 34 H 3.200411 3.617336 4.999667 5.880581 5.636090 35 H 2.762729 4.037458 4.989207 5.046329 4.094285 36 H 7.308998 8.318834 9.600987 10.029790 9.215803 37 H 8.331422 9.142339 10.508216 11.151004 10.504466 38 H 10.045918 10.630009 12.013165 12.838788 12.368838 39 H 8.148933 8.191545 9.476920 10.606739 10.581660 40 H 5.904833 6.139074 7.478000 8.484405 8.322686 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988210 4.920619 4.975766 4.040423 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319616 3.649026 4.727740 5.433439 5.217244 47 H 4.007839 4.724263 5.633820 5.956968 5.404929 48 H 2.671951 3.194791 3.927340 4.236444 3.850203 31 32 33 34 35 31 C 0.000000 32 H 6.466190 0.000000 33 H 3.108871 4.161424 0.000000 34 H 4.434558 5.024648 4.982090 0.000000 35 H 2.827982 7.126642 4.779800 3.483583 0.000000 36 H 7.861032 8.796493 8.574233 5.230105 5.211525 37 H 9.129050 8.394234 9.261537 5.632529 6.806427 38 H 11.022694 9.124390 10.880904 7.017702 8.931494 39 H 9.437533 7.383205 9.494005 5.012691 8.081808 40 H 7.130665 6.480311 7.591242 2.756602 5.632992 41 H 3.363420 5.278908 4.253252 3.182831 4.521337 42 H 3.383811 7.967556 4.847941 6.933367 6.052495 43 H 2.132504 7.986110 4.103019 6.554082 4.562789 44 H 2.800206 5.158834 2.677560 3.644834 2.561061 45 H 4.099030 4.602618 3.783847 2.559399 3.028836 46 H 4.242137 7.415418 6.259510 2.653535 3.060121 47 H 4.428738 8.596354 6.840300 3.881585 2.514101 48 H 3.069361 7.887916 5.750522 3.754561 2.473933 36 37 38 39 40 36 H 0.000000 37 H 2.317029 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744380 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814954 10.099471 7.351497 5.456590 42 H 11.091055 12.233258 13.909944 11.582869 9.502746 43 H 9.723373 11.145006 13.113400 11.541149 9.239230 44 H 6.056202 7.087181 9.032625 8.286739 6.107796 45 H 4.864755 5.513116 7.318791 6.656034 4.598802 46 H 5.798921 6.885462 8.468994 6.399660 4.061953 47 H 5.351662 6.963047 8.869698 7.555580 5.164567 48 H 6.691889 8.110861 9.929659 8.105730 5.719951 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478990 5.974880 4.514108 0.000000 45 H 4.571363 7.187003 6.069618 1.770110 0.000000 46 H 3.490843 6.387138 6.050593 4.763278 4.411690 47 H 4.893556 6.870058 5.983102 4.908914 4.829177 48 H 3.558028 5.131488 4.544746 4.417719 4.745072 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298964 0.0724520 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494426634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000021 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000007 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2930 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3140 1522. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000214 0.000000902 0.000000373 2 9 0.000000288 0.000001188 0.000000657 3 9 -0.000000385 0.000000397 -0.000000074 4 8 -0.000000101 0.000000158 -0.000000206 5 7 0.000000490 -0.000000328 0.000000483 6 7 0.000000784 -0.000000609 0.000000273 7 7 0.000001149 -0.000000548 0.000000588 8 7 -0.000000330 -0.000000050 -0.000000161 9 7 -0.000000461 -0.000002129 -0.000001129 10 6 0.000000909 -0.000000657 0.000000031 11 6 0.000001009 -0.000000136 0.000000517 12 6 0.000000643 0.000000256 0.000000359 13 6 -0.000000108 0.000000290 0.000000166 14 6 -0.000000174 0.000000820 0.000000122 15 6 -0.000000555 0.000000766 -0.000000083 16 6 0.000000343 0.000000379 0.000000361 17 6 -0.000000012 0.000000150 0.000000048 18 6 -0.000000096 0.000000055 -0.000000243 19 6 -0.000000462 -0.000001758 -0.000001032 20 6 -0.000000272 -0.000000543 -0.000000433 21 6 -0.000000023 -0.000000651 -0.000000355 22 6 -0.000000174 -0.000001136 -0.000000575 23 6 -0.000000311 -0.000001364 -0.000000732 24 6 -0.000000520 -0.000001122 -0.000000755 25 6 -0.000000557 -0.000000769 -0.000000521 26 6 0.000000105 0.000000583 0.000000233 27 6 -0.000000200 0.000000342 0.000000070 28 6 -0.000000293 0.000000611 0.000000068 29 6 0.000000014 0.000000946 0.000000405 30 6 0.000000127 0.000001128 0.000000516 31 6 0.000000210 0.000000977 0.000000409 32 1 0.000000975 -0.000001189 0.000000164 33 1 0.000000913 0.000000232 0.000000640 34 1 -0.000000211 -0.000000307 -0.000000085 35 1 -0.000000112 0.000000790 0.000000327 36 1 -0.000000088 0.000000244 0.000000094 37 1 0.000000033 -0.000000513 -0.000000141 38 1 -0.000000062 -0.000001265 -0.000000536 39 1 -0.000000640 -0.000001330 -0.000000943 40 1 -0.000000503 -0.000000576 -0.000000600 41 1 -0.000000303 0.000000061 -0.000000139 42 1 -0.000000065 0.000001099 0.000000401 43 1 0.000000267 0.000001441 0.000000744 44 1 0.000000634 0.000000472 0.000000593 45 1 0.000000539 0.000000025 0.000000375 46 1 -0.000000792 0.000000553 -0.000000166 47 1 -0.000000809 0.000001085 -0.000000113 48 1 -0.000000600 0.000001031 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000628 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 0.000000065 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= -3.59D-11 DEPred=-4.80D-11 R= 7.49D-01 Trust test= 7.49D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-6.76174829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415797D-03 Skip linear search -- no minimum in search direction. 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 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91520 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 -0.00000 0.00000 0.00000 0.00000 2.14208 A41 2.15741 0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 -0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 0.00000 0.00000 0.00001 0.00001 1.27169 D6 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83568 D7 -2.93455 0.00000 0.00000 0.00001 0.00001 -2.93454 D8 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11833 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 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D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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=-1.765145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978131 7.926433 6.673796 2 9 0 -1.988850 10.819401 2.821668 3 9 0 2.368150 9.375473 -0.054390 4 8 0 1.084417 8.418273 4.470437 5 7 0 1.125782 11.197758 5.089104 6 7 0 2.143745 10.918690 5.934766 7 7 0 2.701438 12.623944 4.566406 8 7 0 -0.492435 7.381505 6.490010 9 7 0 3.769467 4.254661 11.989873 10 6 0 3.060365 11.797185 5.582692 11 6 0 1.479450 12.213720 4.284219 12 6 0 -0.101776 10.427966 5.116085 13 6 0 -0.055049 9.191347 4.179926 14 6 0 -1.351271 8.339416 4.374023 15 6 0 -1.369237 7.118142 3.444044 16 6 0 -1.478482 7.879646 5.803465 17 6 0 -2.193905 7.228567 8.034225 18 6 0 -0.874598 7.012629 7.765504 19 6 0 2.985454 4.722413 11.278442 20 6 0 0.120965 6.429659 8.682227 21 6 0 -0.114485 6.371201 10.060155 22 6 0 0.818228 5.809893 10.914098 23 6 0 2.013890 5.301708 10.397127 24 6 0 2.264383 5.361691 9.023632 25 6 0 1.322408 5.922176 8.177886 26 6 0 0.070072 9.649267 2.730205 27 6 0 1.179238 9.294619 1.966535 28 6 0 1.283832 9.733942 0.658680 29 6 0 0.321194 10.524498 0.058038 30 6 0 -0.790604 10.885539 0.808424 31 6 0 -0.892529 10.445719 2.114776 32 1 0 4.019159 11.848621 6.079452 33 1 0 0.823867 12.619184 3.527240 34 1 0 0.912124 7.972867 5.323130 35 1 0 -2.207682 8.975056 4.140856 36 1 0 -2.744176 7.002747 8.934828 37 1 0 -1.027566 6.781948 10.475302 38 1 0 0.628894 5.770689 11.980347 39 1 0 3.191621 4.967475 8.624420 40 1 0 1.511128 5.963294 7.112428 41 1 0 1.954121 8.677041 2.399300 42 1 0 0.441633 10.846926 -0.968927 43 1 0 -1.578957 11.502565 0.394465 44 1 0 -0.929812 11.080977 4.841719 45 1 0 -0.239752 10.104718 6.147102 46 1 0 -0.487255 6.499177 3.616930 47 1 0 -2.260350 6.514497 3.627483 48 1 0 -1.377487 7.428144 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918010 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799819 0.000000 5 N 5.482237 3.871092 5.596403 2.847806 0.000000 6 N 5.977740 5.174898 6.188851 3.085211 1.352505 7 N 7.665846 5.319706 5.658215 4.506843 2.188586 8 N 2.551354 5.245485 7.415392 2.764059 4.375494 9 N 9.341984 12.661359 13.162473 9.004837 10.139836 10 C 7.255113 5.837284 6.174184 4.069218 2.084599 11 C 6.630304 4.014011 5.260129 3.820491 1.343540 12 C 4.117954 2.996434 5.825984 2.421318 1.449209 13 C 4.045219 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875232 2.438870 3.849319 15 C 3.697725 3.804023 5.594877 2.960446 5.057135 16 C 1.734535 4.218263 7.165790 2.938627 4.278127 17 C 1.718370 6.333000 9.531383 4.986319 5.953868 18 C 2.540022 6.338342 8.789152 4.083019 5.355366 19 C 8.187359 11.551363 12.266423 7.976356 9.148573 20 C 3.984786 7.620190 9.489791 4.756259 6.054334 21 C 4.699643 8.700311 10.839426 6.072299 7.038840 22 C 6.072252 9.922816 11.637154 6.956671 7.940669 23 C 6.758155 10.190900 11.222980 6.760366 7.982935 24 C 6.291548 9.291982 9.926313 5.609509 7.129979 25 C 4.977346 7.977237 8.988282 4.475748 6.116454 26 C 5.273671 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654524 3.657216 28 C 7.590325 4.070281 1.346371 4.037356 4.668661 29 C 7.836054 3.613990 2.350091 4.948531 5.139287 30 C 6.924173 2.343783 3.605895 4.797233 4.700451 31 C 5.610811 1.356928 4.059894 3.683476 3.672298 32 H 8.043561 6.911485 6.816620 4.792592 3.126666 33 H 6.810133 3.412980 5.072923 4.313371 2.133313 34 H 4.118317 4.772391 5.745002 0.977321 3.240422 35 H 2.847628 2.278103 6.220825 3.355077 4.117228 36 H 2.453609 7.246247 10.609984 6.049184 6.882172 37 H 4.423347 8.706504 11.363612 6.572400 7.290228 38 H 6.768851 10.780698 12.682838 7.975960 8.785738 39 H 7.115209 9.734179 9.768843 5.796886 7.455372 40 H 4.919325 7.364933 7.983780 3.631683 5.625117 41 H 6.569766 4.507229 2.584536 2.261184 3.778254 42 H 8.867653 4.502956 2.590950 5.991511 6.106626 43 H 7.360462 2.554612 4.506179 5.763676 5.426615 44 H 4.183690 2.295776 6.144687 3.359310 2.073718 45 H 3.538510 3.824738 6.766939 2.721898 2.044207 46 H 4.193560 4.642366 5.468548 2.623271 5.181298 47 H 3.433481 4.388080 6.569961 3.939847 5.961137 48 H 4.592865 3.471893 4.882128 3.367062 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433058 0.000000 9 N 9.149676 11.238036 7.628201 0.000000 10 C 1.317537 1.358380 5.739673 9.921919 0.000000 11 C 2.200613 1.319532 5.666052 11.312290 2.087780 12 C 2.439961 3.603120 3.364701 10.017245 3.477301 13 C 3.301193 4.419311 2.967040 9.999654 4.296971 14 C 4.615594 5.900732 2.476408 10.045315 5.734072 15 C 5.743597 6.938584 3.180575 10.374826 6.788862 16 C 4.730069 6.442857 1.300684 8.885558 5.999749 17 C 6.069591 8.068472 2.302822 7.749392 7.381710 18 C 5.264912 7.383029 1.381667 6.857042 6.568149 19 C 8.225400 10.371417 6.488109 1.157412 9.082929 20 C 5.638402 7.871975 2.467404 5.383559 6.859849 21 C 6.542025 8.786780 3.729544 4.825831 7.718074 22 C 7.256069 9.501103 4.874459 3.505118 8.324586 23 C 7.174957 9.385370 5.086530 2.591370 8.152614 24 C 6.358921 8.532186 4.254283 3.505622 7.340929 25 C 5.538171 7.736809 2.876147 4.827002 6.653666 26 C 4.022532 4.375434 4.426657 11.337052 4.657477 27 C 4.394854 4.490080 5.188094 11.514242 4.783102 28 C 5.475415 5.062809 6.534026 12.829530 5.626628 29 C 6.165470 5.513493 7.204906 13.912949 6.296395 30 C 5.906851 5.416533 6.681885 13.776342 6.201185 31 C 4.902549 4.865362 5.356507 12.553126 5.429390 32 H 2.098305 2.151006 6.362245 9.626196 1.081065 33 H 3.229542 2.145963 6.159865 12.257976 3.146821 34 H 3.250978 5.040514 1.919402 8.150762 4.394055 35 H 5.092224 6.131470 3.316625 10.936888 6.147815 36 H 6.944548 8.963017 3.345285 7.701482 8.241126 37 H 6.912764 9.107658 4.065512 5.629621 8.111808 38 H 8.083670 10.306748 5.830600 3.487353 9.119248 39 H 6.614321 8.679244 4.894437 3.488307 7.477585 40 H 5.132547 7.229338 2.532389 5.639946 6.226919 41 H 4.190521 4.564304 4.939429 10.715970 4.592718 42 H 7.110788 6.237340 8.277522 14.915191 7.119302 43 H 6.700325 6.081476 7.437697 14.683026 6.966190 44 H 3.266166 3.955062 4.073605 10.944310 4.121105 45 H 2.527587 4.182786 2.756324 9.188851 3.751504 46 H 5.641508 6.970081 3.005515 9.657314 6.672235 47 H 6.642027 7.926301 3.474376 10.554388 7.748525 48 H 6.090406 6.952464 4.187076 11.338863 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544393 1.563218 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526381 1.506942 2.481671 17 C 7.239326 4.809231 4.825229 3.916771 4.664980 18 C 6.686721 4.391037 4.274909 3.672836 4.350957 19 C 10.358904 8.947568 8.922162 8.919691 9.277966 20 C 7.392112 5.362224 5.284753 4.937132 5.489378 21 C 8.368817 6.395415 6.521799 6.142931 6.775342 22 C 9.241294 7.469268 7.585903 7.340149 7.892923 23 C 9.242791 7.657935 7.619934 7.538552 7.942944 24 C 8.368300 6.821640 6.596023 6.599898 6.886227 25 C 7.400597 5.630726 5.344957 5.240323 5.575353 26 C 3.313265 2.515617 1.525463 2.537334 2.997961 27 C 3.739377 3.584011 2.536381 3.621034 3.662624 28 C 4.396828 4.719114 3.806072 4.763638 4.651821 29 C 4.696343 5.076619 4.348426 5.118540 5.091744 30 C 4.358711 4.386320 3.844262 4.417079 4.634068 31 C 3.668596 3.103782 2.557277 3.122685 3.614827 32 H 3.131498 4.464128 5.221923 6.638112 7.639216 33 H 1.080374 2.860538 3.598411 4.874904 5.922677 34 H 4.402956 2.664277 1.930553 2.481556 3.076708 35 H 4.909627 2.738039 2.163824 1.091717 2.153292 36 H 8.162195 5.770373 5.884766 4.952556 5.661492 37 H 8.609227 6.547652 6.810489 6.305244 7.047579 38 H 10.073057 8.327196 8.544896 8.268952 8.869985 39 H 8.618407 7.278176 6.937975 7.076279 7.229322 40 H 6.860583 5.149771 4.633877 4.619323 4.804917 41 H 4.035632 3.830583 2.733478 3.865118 3.816591 42 H 5.526367 6.123576 5.431235 6.168405 6.054535 43 H 4.998978 5.062659 4.689748 5.088638 5.344818 44 H 2.720011 1.089653 2.184922 2.812921 4.225003 45 H 3.297557 1.089277 2.176729 2.737805 4.183527 46 H 6.080230 4.222729 2.784159 2.169375 1.091283 47 H 6.848251 4.710692 3.511989 2.171192 1.091842 48 H 5.884077 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418995 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452099 2.418956 25 C 4.161076 3.753899 2.487164 3.717337 1.398343 26 C 3.869691 6.254439 5.761814 10.288134 6.767202 27 C 4.877259 7.243171 6.561537 10.529914 7.377564 28 C 6.126794 8.530547 7.910204 11.865509 8.754876 29 C 6.576018 8.989352 8.553840 12.909684 9.549054 30 C 5.870179 8.219179 7.962880 12.722579 9.092997 31 C 4.531501 6.861744 6.611896 11.479015 7.764491 32 H 6.786235 7.985499 7.083674 8.881491 7.164880 33 H 5.739794 7.647131 7.230569 11.274422 8.085678 34 H 2.440166 4.189443 3.174842 7.094356 3.780338 35 H 2.120360 4.267170 4.332010 9.797896 5.703130 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820200 2.742020 2.723897 4.581598 2.158321 38 H 6.858761 5.066110 4.644114 2.673000 3.401445 39 H 6.184528 5.870669 4.631904 2.673274 3.401507 40 H 3.784648 4.022175 2.686876 4.590108 2.148096 41 H 4.899687 7.145388 6.290315 9.774553 6.919996 42 H 7.639167 10.054617 9.629360 13.927625 10.618844 43 H 6.510984 8.775600 8.659553 13.611218 9.864639 44 H 3.387405 5.160532 5.010292 9.858603 6.122777 45 H 2.569725 3.956285 3.547290 8.105666 4.479178 46 H 2.769325 4.791363 4.198135 8.597405 5.102156 47 H 2.685116 4.464716 4.392228 9.448132 5.588228 48 H 3.436938 5.698733 5.407190 10.257771 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031684 9.070647 9.025597 7.924993 6.718392 27 C 8.702114 9.608981 9.365621 8.151569 7.069282 28 C 10.082215 10.990384 10.724507 9.489493 8.430274 29 C 10.838914 11.846037 11.706388 10.526748 9.386999 30 C 10.316536 11.422573 11.444981 10.360284 9.132840 31 C 8.963041 10.091860 10.173764 9.140335 7.882240 32 H 7.933167 8.371737 8.094781 7.336735 6.840953 33 H 9.088277 10.046499 10.107273 9.217191 8.168658 34 H 5.104769 5.995514 5.839043 4.726579 3.538828 35 H 6.797032 8.065432 8.393813 7.543028 6.170837 36 H 2.929246 4.246308 5.260328 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263457 9.056079 8.681111 7.414147 6.432760 42 H 11.915621 12.912002 12.743964 11.543892 10.425599 43 H 11.040885 12.199003 12.304976 11.266947 10.007013 44 H 7.076640 8.228837 8.539783 7.771841 6.543374 45 H 5.409882 6.503006 6.797832 6.086166 4.904905 46 H 6.455268 7.445002 7.325349 6.172342 4.940662 47 H 6.782664 7.941591 8.097411 7.135866 5.821784 48 H 7.837337 8.942431 8.944957 7.838046 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612857 6.429515 7.189275 7.200354 33 H 3.166052 3.689827 4.094488 4.083596 3.606107 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094284 36 H 7.308995 8.318832 9.600985 10.029787 9.215800 37 H 8.331438 9.142353 10.508230 11.151019 10.504482 38 H 10.045933 10.630022 12.013178 12.838802 12.368853 39 H 8.148927 8.191537 9.476913 10.606732 10.581653 40 H 5.904822 6.139063 7.477989 8.484395 8.322676 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423524 46 H 3.319632 3.649041 4.727758 5.433462 5.217269 47 H 4.007837 4.724256 5.633812 5.956964 5.404929 48 H 2.671946 3.194772 3.927326 4.236444 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434559 5.024654 4.982095 0.000000 35 H 2.827982 7.126646 4.779800 3.483582 0.000000 36 H 7.861029 8.796498 8.574224 5.230108 5.211526 37 H 9.129067 8.394290 9.261571 5.632545 6.806439 38 H 11.022709 9.124456 10.880942 7.017716 8.931503 39 H 9.437527 7.383213 9.494006 5.012684 8.081802 40 H 7.130655 6.480303 7.591230 2.756588 5.632984 41 H 3.363420 5.278903 4.253259 3.182829 4.521331 42 H 3.383811 7.967542 4.847940 6.933366 6.052491 43 H 2.132504 7.986097 4.103009 6.554082 4.562789 44 H 2.800207 5.158835 2.677560 3.644836 2.561067 45 H 4.099031 4.602619 3.783848 2.559402 3.028846 46 H 4.242158 7.415412 6.259519 2.653516 3.060121 47 H 4.428739 8.596351 6.840296 3.881579 2.514096 48 H 3.069373 7.887895 5.750519 3.754537 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317016 0.000000 38 H 4.708583 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744388 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814967 10.099483 7.351489 5.456578 42 H 11.091053 12.233273 13.909958 11.582861 9.502736 43 H 9.723369 11.145023 13.113415 11.541142 9.239220 44 H 6.056189 7.087205 9.032648 8.286733 6.107781 45 H 4.864749 5.513145 7.318818 6.656027 4.598786 46 H 5.798906 6.885431 8.468956 6.399625 4.061923 47 H 5.351671 6.963039 8.869685 7.555570 5.164563 48 H 6.691892 8.110851 9.929640 8.105697 5.719923 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490849 6.387162 6.050618 4.763282 4.411684 47 H 4.893546 6.870054 5.983103 4.908914 4.829180 48 H 3.557998 5.131489 4.544764 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494060178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000042 0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1364 251. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000050 0.000000672 0.000000225 2 9 0.000000383 0.000001092 0.000000684 3 9 -0.000000397 0.000000395 -0.000000068 4 8 -0.000000128 -0.000000110 -0.000000001 5 7 0.000000895 -0.000000132 0.000000403 6 7 0.000000631 -0.000000586 0.000000113 7 7 0.000001085 -0.000000543 0.000000416 8 7 -0.000000198 0.000000170 -0.000000137 9 7 -0.000000523 -0.000002083 -0.000001186 10 6 0.000000968 -0.000000802 0.000000384 11 6 0.000000784 -0.000000108 0.000000538 12 6 0.000000499 0.000000232 0.000000393 13 6 0.000000049 0.000000395 0.000000145 14 6 -0.000000137 0.000000735 0.000000204 15 6 -0.000000577 0.000000793 -0.000000007 16 6 -0.000000333 0.000000387 -0.000000043 17 6 -0.000000118 0.000000242 0.000000082 18 6 -0.000000236 -0.000000104 -0.000000096 19 6 -0.000000261 -0.000001882 -0.000000814 20 6 -0.000000193 -0.000000504 -0.000000273 21 6 -0.000000111 -0.000000662 -0.000000303 22 6 -0.000000194 -0.000001029 -0.000000485 23 6 -0.000000412 -0.000001305 -0.000000824 24 6 -0.000000469 -0.000001221 -0.000000846 25 6 -0.000000409 -0.000000798 -0.000000611 26 6 -0.000000054 0.000000546 0.000000234 27 6 -0.000000158 0.000000378 0.000000029 28 6 -0.000000137 0.000000580 0.000000069 29 6 -0.000000072 0.000000948 0.000000348 30 6 0.000000159 0.000001149 0.000000578 31 6 0.000000117 0.000000945 0.000000474 32 1 0.000001042 -0.000001146 0.000000181 33 1 0.000000945 0.000000204 0.000000669 34 1 -0.000000162 -0.000000075 -0.000000260 35 1 -0.000000040 0.000000937 0.000000365 36 1 -0.000000008 0.000000259 0.000000065 37 1 0.000000106 -0.000000476 -0.000000167 38 1 -0.000000014 -0.000001202 -0.000000497 39 1 -0.000000658 -0.000001409 -0.000000949 40 1 -0.000000570 -0.000000671 -0.000000576 41 1 -0.000000297 0.000000081 -0.000000159 42 1 -0.000000066 0.000001109 0.000000400 43 1 0.000000286 0.000001436 0.000000746 44 1 0.000000662 0.000000471 0.000000611 45 1 0.000000533 0.000000036 0.000000309 46 1 -0.000000815 0.000000548 -0.000000307 47 1 -0.000000795 0.000001073 -0.000000048 48 1 -0.000000652 0.000001037 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000624 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 0.000000053 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= 7.28D-12 DEPred=-1.77D-11 R=-4.12D-01 Trust test=-4.12D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-7.27102932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -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 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.813588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978133 7.926416 6.673785 2 9 0 -1.988851 10.819401 2.821673 3 9 0 2.368150 9.375488 -0.054393 4 8 0 1.084416 8.418267 4.470432 5 7 0 1.125782 11.197749 5.089111 6 7 0 2.143741 10.918677 5.934776 7 7 0 2.701438 12.623938 4.566426 8 7 0 -0.492435 7.381499 6.490004 9 7 0 3.769473 4.254685 11.989881 10 6 0 3.060363 11.797174 5.582709 11 6 0 1.479451 12.213716 4.284234 12 6 0 -0.101778 10.427958 5.116087 13 6 0 -0.055050 9.191342 4.179923 14 6 0 -1.351272 8.339409 4.374016 15 6 0 -1.369237 7.118139 3.444032 16 6 0 -1.478484 7.879635 5.803456 17 6 0 -2.193906 7.228555 8.034217 18 6 0 -0.874599 7.012623 7.765498 19 6 0 2.985458 4.722432 11.278447 20 6 0 0.120966 6.429658 8.682223 21 6 0 -0.114470 6.371237 10.060155 22 6 0 0.818245 5.809936 10.914101 23 6 0 2.013893 5.301721 10.397129 24 6 0 2.264371 5.361666 9.023629 25 6 0 1.322396 5.922145 8.177881 26 6 0 0.070072 9.649267 2.730204 27 6 0 1.179238 9.294624 1.966532 28 6 0 1.283831 9.733953 0.658679 29 6 0 0.321193 10.524511 0.058041 30 6 0 -0.790605 10.885548 0.808429 31 6 0 -0.892530 10.445723 2.114778 32 1 0 4.019155 11.848608 6.079473 33 1 0 0.823871 12.619183 3.527255 34 1 0 0.912124 7.972860 5.323124 35 1 0 -2.207683 8.975050 4.140850 36 1 0 -2.744177 7.002733 8.934820 37 1 0 -1.027539 6.782010 10.475302 38 1 0 0.628923 5.770762 11.980353 39 1 0 3.191599 4.967425 8.624416 40 1 0 1.511104 5.963235 7.112420 41 1 0 1.954121 8.677045 2.399295 42 1 0 0.441631 10.846944 -0.968922 43 1 0 -1.578958 11.502576 0.394473 44 1 0 -0.929812 11.080971 4.841722 45 1 0 -0.239756 10.104706 6.147103 46 1 0 -0.487255 6.499173 3.616917 47 1 0 -2.260349 6.514494 3.627468 48 1 0 -1.377484 7.428145 2.397799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714983 5.416650 0.000000 4 O 4.647687 4.234243 4.799821 0.000000 5 N 5.482238 3.871093 5.596405 2.847805 0.000000 6 N 5.977738 5.174899 6.188856 3.085211 1.352505 7 N 7.665846 5.319711 5.658222 4.506844 2.188586 8 N 2.551354 5.245482 7.415393 2.764058 4.375487 9 N 9.341984 12.661351 13.162478 9.004835 10.139815 10 C 7.255112 5.837287 6.174192 4.069219 2.084599 11 C 6.630306 4.014015 5.260133 3.820491 1.343540 12 C 4.117956 2.996432 5.825984 2.421318 1.449209 13 C 4.045220 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697724 3.804023 5.594878 2.960446 5.057135 16 C 1.734535 4.218261 7.165791 2.938628 4.278127 17 C 1.718370 6.332995 9.531384 4.986319 5.953862 18 C 2.540022 6.338337 8.789154 4.083018 5.355357 19 C 8.187359 11.551355 12.266428 7.976355 9.148552 20 C 3.984786 7.620184 9.489794 4.756257 6.054320 21 C 4.699644 8.700292 10.839419 6.072287 7.038801 22 C 6.072253 9.922797 11.637148 6.956659 7.940630 23 C 6.758154 10.190892 11.222984 6.760365 7.982916 24 C 6.291547 9.291987 9.926329 5.609520 7.129984 25 C 4.977345 7.977244 8.988298 4.475761 6.116465 26 C 5.273671 2.369966 3.620787 2.360646 3.012767 27 C 6.427594 3.618424 2.346101 2.654525 3.657218 28 C 7.590325 4.070281 1.346371 4.037357 4.668663 29 C 7.836053 3.613990 2.350091 4.948532 5.139288 30 C 6.924171 2.343784 3.605895 4.797233 4.700453 31 C 5.610810 1.356928 4.059894 3.683476 3.672300 32 H 8.043559 6.911487 6.816631 4.792593 3.126666 33 H 6.810136 3.412985 5.072924 4.313371 2.133313 34 H 4.118318 4.772389 5.745003 0.977321 3.240419 35 H 2.847628 2.278101 6.220824 3.355077 4.117229 36 H 2.453610 7.246243 10.609985 6.049184 6.882166 37 H 4.423349 8.706474 11.363595 6.572379 7.290171 38 H 6.768852 10.780673 12.682825 7.975943 8.785685 39 H 7.115208 9.734192 9.768869 5.796906 7.455395 40 H 4.919323 7.364953 7.983808 3.631714 5.625157 41 H 6.569767 4.507229 2.584536 2.261185 3.778254 42 H 8.867652 4.502956 2.590950 5.991512 6.106628 43 H 7.360460 2.554612 4.506179 5.763676 5.426617 44 H 4.183694 2.295774 6.144686 3.359310 2.073718 45 H 3.538510 3.824735 6.766940 2.721899 2.044207 46 H 4.193559 4.642367 5.468550 2.623272 5.181299 47 H 3.433480 4.388080 6.569961 3.939847 5.961138 48 H 4.592865 3.471894 4.882127 3.367061 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446272 6.433051 0.000000 9 N 9.149649 11.238005 7.628202 0.000000 10 C 1.317537 1.358380 5.739664 9.921886 0.000000 11 C 2.200613 1.319532 5.666046 11.312266 2.087780 12 C 2.439961 3.603120 3.364695 10.017231 3.477301 13 C 3.301193 4.419313 2.967038 9.999650 4.296972 14 C 4.615594 5.900734 2.476408 10.045316 5.734073 15 C 5.743597 6.938586 3.180579 10.374836 6.788863 16 C 4.730067 6.442856 1.300684 8.885559 5.999748 17 C 6.069583 8.068465 2.302822 7.749391 7.381701 18 C 5.264900 7.383018 1.381667 6.857042 6.568137 19 C 8.225373 10.371388 6.488110 1.157412 9.082897 20 C 5.638383 7.871957 2.467405 5.383559 6.859830 21 C 6.541978 8.786732 3.729540 4.825831 7.718023 22 C 7.256021 9.501053 4.874457 3.505118 8.324533 23 C 7.174932 9.385344 5.086530 2.591370 8.152586 24 C 6.358926 8.532191 4.254287 3.505622 7.340933 25 C 5.538182 7.736820 2.876153 4.827002 6.653677 26 C 4.022535 4.375439 4.426656 11.337050 4.657481 27 C 4.394857 4.490086 5.188095 11.514243 4.783108 28 C 5.475419 5.062816 6.534027 12.829533 5.626635 29 C 6.165474 5.513501 7.204906 13.912949 6.296403 30 C 5.906854 5.416540 6.681883 13.776339 6.201191 31 C 4.902551 4.865368 5.356505 12.553121 5.429395 32 H 2.098306 2.151006 6.362236 9.626157 1.081066 33 H 3.229542 2.145963 6.159861 12.257954 3.146822 34 H 3.250974 5.040512 1.919401 8.150761 4.394052 35 H 5.092224 6.131473 3.316625 10.936887 6.147816 36 H 6.944539 8.963009 3.345285 7.701480 8.241116 37 H 6.912699 9.107591 4.065505 5.629621 8.111737 38 H 8.083607 10.306680 5.830596 3.487353 9.119177 39 H 6.614346 8.679270 4.894443 3.488307 7.477612 40 H 5.132590 7.229381 2.532399 5.639946 6.226963 41 H 4.190525 4.564308 4.939430 10.715974 4.592723 42 H 7.110793 6.237349 8.277522 14.915193 7.119310 43 H 6.700328 6.081483 7.437695 14.683021 6.966196 44 H 3.266166 3.955062 4.073601 10.944297 4.121105 45 H 2.527586 4.182785 2.756318 9.188836 3.751503 46 H 5.641509 6.970084 3.005520 9.657328 6.672237 47 H 6.642026 7.926303 3.474381 10.554403 7.748526 48 H 6.090406 6.952468 4.187078 11.338873 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799094 2.544394 1.563219 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526381 1.506942 2.481671 17 C 7.239320 4.809227 4.825228 3.916772 4.664983 18 C 6.686712 4.391030 4.274906 3.672836 4.350961 19 C 10.358881 8.947555 8.922158 8.919693 9.277976 20 C 7.392098 5.362214 5.284750 4.937132 5.489385 21 C 8.368776 6.395386 6.521783 6.142927 6.775351 22 C 9.241251 7.469239 7.585889 7.340146 7.892933 23 C 9.242770 7.657923 7.619930 7.538553 7.942953 24 C 8.368307 6.821646 6.596031 6.599903 6.886233 25 C 7.400609 5.630737 5.344967 5.240329 5.575357 26 C 3.313270 2.515617 1.525463 2.537334 2.997961 27 C 3.739380 3.584012 2.536381 3.621035 3.662624 28 C 4.396833 4.719114 3.806072 4.763638 4.651822 29 C 4.696348 5.076619 4.348426 5.118540 5.091744 30 C 4.358716 4.386319 3.844262 4.417079 4.634069 31 C 3.668601 3.103781 2.557277 3.122684 3.614828 32 H 3.131499 4.464129 5.221925 6.638113 7.639218 33 H 1.080373 2.860539 3.598413 4.874907 5.922680 34 H 4.402955 2.664276 1.930552 2.481556 3.076709 35 H 4.909631 2.738040 2.163824 1.091717 2.153292 36 H 8.162189 5.770369 5.884765 4.952557 5.661495 37 H 8.609167 6.547607 6.810464 6.305235 7.047588 38 H 10.072999 8.327157 8.544876 8.268947 8.869997 39 H 8.618431 7.278195 6.937991 7.076288 7.229327 40 H 6.860623 5.149804 4.633903 4.619335 4.804917 41 H 4.035635 3.830584 2.733478 3.865118 3.816591 42 H 5.526372 6.123576 5.431235 6.168405 6.054535 43 H 4.998983 5.062658 4.689747 5.088638 5.344819 44 H 2.720010 1.089653 2.184922 2.812923 4.225005 45 H 3.297556 1.089277 2.176729 2.737805 4.183527 46 H 6.080234 4.222730 2.784161 2.169376 1.091283 47 H 6.848254 4.710692 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792189 24 C 5.542440 4.933604 3.763201 2.452099 2.418956 25 C 4.161080 3.753895 2.487164 3.717338 1.398343 26 C 3.869691 6.254438 5.761812 10.288132 6.767200 27 C 4.877260 7.243172 6.561537 10.529916 7.377565 28 C 6.126795 8.530547 7.910204 11.865511 8.754877 29 C 6.576018 8.989351 8.553839 12.909685 9.549054 30 C 5.870178 8.219177 7.962877 12.722576 9.092994 31 C 4.531500 6.861742 6.611893 11.479010 7.764488 32 H 6.786233 7.985489 7.083661 8.881455 7.164858 33 H 5.739795 7.647127 7.230562 11.274402 8.085666 34 H 2.440167 4.189443 3.174842 7.094355 3.780337 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742027 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.672999 3.401445 39 H 6.184533 5.870665 4.631904 2.673275 3.401508 40 H 3.784655 4.022169 2.686876 4.590109 2.148096 41 H 4.899689 7.145390 6.290317 9.774557 6.919999 42 H 7.639167 10.054616 9.629360 13.927626 10.618843 43 H 6.510983 8.775597 8.659550 13.611214 9.864636 44 H 3.387407 5.160530 5.010286 9.858590 6.122768 45 H 2.569724 3.956279 3.547282 8.105651 4.479166 46 H 2.769325 4.791367 4.198141 8.597418 5.102165 47 H 2.685116 4.464721 4.392235 9.448146 5.588238 48 H 3.436938 5.698736 5.407193 10.257781 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031670 9.070634 9.025594 7.925003 6.718403 27 C 8.702103 9.608972 9.365623 8.151582 7.069297 28 C 10.082205 10.990375 10.724508 9.489507 8.430288 29 C 10.838901 11.846026 11.706388 10.526760 9.387011 30 C 10.316521 11.422559 11.444978 10.360293 9.132851 31 C 8.963025 10.091846 10.173760 9.140343 7.882250 32 H 7.933112 8.371678 8.094749 7.336739 6.840963 33 H 9.088240 10.046461 10.107254 9.217198 8.168670 34 H 5.104758 5.995504 5.839042 4.726589 3.538840 35 H 6.797025 8.065427 8.393812 7.543032 6.170843 36 H 2.929254 4.246313 5.260326 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263449 9.056072 8.681114 7.414162 6.432776 42 H 11.915610 12.911991 12.743965 11.543905 10.425612 43 H 11.040869 12.198988 12.304972 11.266956 10.007023 44 H 7.076611 8.228809 8.539771 7.771847 6.543385 45 H 5.409849 6.502975 6.797818 6.086172 4.904916 46 H 6.455281 7.445017 7.325361 6.172350 4.940667 47 H 6.782683 7.941610 8.097424 7.135871 5.821786 48 H 7.837344 8.942440 8.944966 7.838053 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625830 5.612864 6.429524 7.189284 7.200360 33 H 3.166055 3.689829 4.094490 4.083600 3.606112 34 H 3.200411 3.617336 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989200 5.046323 4.094282 36 H 7.308994 8.318833 9.600985 10.029787 9.215798 37 H 8.331414 9.142333 10.508211 11.150997 10.504457 38 H 10.045914 10.630007 12.013163 12.838783 12.368831 39 H 8.148946 8.191560 9.476937 10.606754 10.581672 40 H 5.904848 6.139091 7.478017 8.484421 8.322700 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988213 4.920622 4.975768 4.040424 45 H 3.461014 4.488535 5.708027 6.129239 5.423522 46 H 3.319634 3.649043 4.727760 5.433464 5.217271 47 H 4.007836 4.724256 5.633812 5.956963 5.404928 48 H 2.671946 3.194771 3.927326 4.236444 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466185 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434558 5.024652 4.982093 0.000000 35 H 2.827980 7.126647 4.779804 3.483583 0.000000 36 H 7.861027 8.796486 8.574219 5.230108 5.211526 37 H 9.129040 8.394215 9.261516 5.632526 6.806427 38 H 11.022688 9.124377 10.880889 7.017701 8.931495 39 H 9.437544 7.383242 9.494029 5.012701 8.081811 40 H 7.130678 6.480348 7.591268 2.756619 5.632995 41 H 3.363420 5.278910 4.253260 3.182831 4.521331 42 H 3.383811 7.967552 4.847943 6.933366 6.052489 43 H 2.132504 7.986103 4.103014 6.554082 4.562787 44 H 2.800205 5.158834 2.677560 3.644836 2.561069 45 H 4.099030 4.602618 3.783847 2.559401 3.028846 46 H 4.242160 7.415414 6.259522 2.653518 3.060121 47 H 4.428738 8.596352 6.840299 3.881580 2.514095 48 H 3.069374 7.887898 5.750523 3.754537 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.317035 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744377 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814950 10.099470 7.351514 5.456608 42 H 11.091052 12.233251 13.909940 11.582884 9.502761 43 H 9.723366 11.144996 13.113392 11.541160 9.239242 44 H 6.056186 7.087161 9.032609 8.286751 6.107812 45 H 4.864743 5.513096 7.318776 6.656045 4.598819 46 H 5.798910 6.885445 8.468973 6.399630 4.061922 47 H 5.351677 6.963061 8.869708 7.555571 5.164555 48 H 6.691895 8.110858 9.929649 8.105703 5.719926 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478993 5.974882 4.514107 0.000000 45 H 4.571365 7.187003 6.069617 1.770110 0.000000 46 H 3.490852 6.387164 6.050620 4.763284 4.411685 47 H 4.893546 6.870053 5.983103 4.908916 4.829180 48 H 3.557997 5.131489 4.544765 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724520 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495216267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000035 0.000001 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3515 3437. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000191 0.000000775 0.000000309 2 9 0.000000272 0.000001148 0.000000646 3 9 -0.000000383 0.000000402 -0.000000084 4 8 -0.000000116 0.000000027 -0.000000179 5 7 0.000000451 -0.000000084 0.000000432 6 7 0.000000902 -0.000000664 0.000000318 7 7 0.000000983 -0.000000515 0.000000551 8 7 -0.000000308 -0.000000027 -0.000000210 9 7 -0.000000492 -0.000002132 -0.000001157 10 6 0.000000927 -0.000000728 0.000000142 11 6 0.000001096 -0.000000178 0.000000387 12 6 0.000000563 0.000000158 0.000000351 13 6 -0.000000106 0.000000337 0.000000133 14 6 -0.000000118 0.000000695 0.000000072 15 6 -0.000000623 0.000000795 -0.000000081 16 6 0.000000150 0.000000452 0.000000291 17 6 -0.000000039 0.000000247 0.000000081 18 6 -0.000000066 0.000000010 -0.000000185 19 6 -0.000000422 -0.000001747 -0.000001000 20 6 -0.000000262 -0.000000541 -0.000000363 21 6 -0.000000047 -0.000000656 -0.000000377 22 6 -0.000000168 -0.000001126 -0.000000590 23 6 -0.000000332 -0.000001373 -0.000000726 24 6 -0.000000520 -0.000001141 -0.000000764 25 6 -0.000000521 -0.000000753 -0.000000536 26 6 0.000000133 0.000000556 0.000000255 27 6 -0.000000220 0.000000366 0.000000066 28 6 -0.000000275 0.000000583 0.000000137 29 6 0.000000004 0.000000962 0.000000379 30 6 0.000000126 0.000001131 0.000000502 31 6 0.000000246 0.000000921 0.000000473 32 1 0.000000980 -0.000001171 0.000000169 33 1 0.000000945 0.000000211 0.000000701 34 1 -0.000000146 -0.000000199 -0.000000053 35 1 -0.000000040 0.000000919 0.000000390 36 1 -0.000000063 0.000000236 0.000000100 37 1 0.000000037 -0.000000503 -0.000000141 38 1 -0.000000065 -0.000001259 -0.000000523 39 1 -0.000000633 -0.000001347 -0.000000954 40 1 -0.000000505 -0.000000583 -0.000000613 41 1 -0.000000302 0.000000080 -0.000000144 42 1 -0.000000071 0.000001100 0.000000397 43 1 0.000000255 0.000001444 0.000000734 44 1 0.000000657 0.000000470 0.000000602 45 1 0.000000539 0.000000039 0.000000374 46 1 -0.000000806 0.000000587 -0.000000258 47 1 -0.000000784 0.000001064 -0.000000059 48 1 -0.000000643 0.000001012 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000626 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 0.000000045 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= -1.36D-11 DEPred=-1.81D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.96261553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.01497 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000012 0.000004 NO Predicted change in Energy=-6.147881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978131 7.926429 6.673793 2 9 0 -1.988851 10.819399 2.821669 3 9 0 2.368152 9.375480 -0.054389 4 8 0 1.084417 8.418272 4.470437 5 7 0 1.125781 11.197757 5.089107 6 7 0 2.143742 10.918689 5.934770 7 7 0 2.701435 12.623944 4.566412 8 7 0 -0.492435 7.381502 6.490008 9 7 0 3.769468 4.254665 11.989874 10 6 0 3.060362 11.797185 5.582698 11 6 0 1.479449 12.213720 4.284223 12 6 0 -0.101778 10.427964 5.116086 13 6 0 -0.055050 9.191346 4.179925 14 6 0 -1.351271 8.339413 4.374021 15 6 0 -1.369235 7.118140 3.444040 16 6 0 -1.478482 7.879642 5.803462 17 6 0 -2.193905 7.228565 8.034223 18 6 0 -0.874598 7.012627 7.765502 19 6 0 2.985455 4.722416 11.278442 20 6 0 0.120965 6.429658 8.682225 21 6 0 -0.114478 6.371218 10.060156 22 6 0 0.818236 5.809911 10.914099 23 6 0 2.013891 5.301710 10.397127 24 6 0 2.264375 5.361675 9.023629 25 6 0 1.322401 5.922159 8.177883 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179240 9.294622 1.966536 28 6 0 1.283833 9.733946 0.658681 29 6 0 0.321195 10.524502 0.058039 30 6 0 -0.790604 10.885540 0.808425 31 6 0 -0.892530 10.445719 2.114776 32 1 0 4.019155 11.848621 6.079460 33 1 0 0.823867 12.619184 3.527243 34 1 0 0.912125 7.972866 5.323129 35 1 0 -2.207682 8.975053 4.140853 36 1 0 -2.744176 7.002744 8.934826 37 1 0 -1.027552 6.781978 10.475303 38 1 0 0.628908 5.770721 11.980349 39 1 0 3.191608 4.967447 8.624416 40 1 0 1.511115 5.963264 7.112423 41 1 0 1.954122 8.677044 2.399301 42 1 0 0.441634 10.846931 -0.968925 43 1 0 -1.578958 11.502566 0.394467 44 1 0 -0.929814 11.080975 4.841720 45 1 0 -0.239754 10.104716 6.147103 46 1 0 -0.487254 6.499175 3.616928 47 1 0 -2.260348 6.514496 3.627478 48 1 0 -1.377482 7.428143 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647686 4.234244 4.799820 0.000000 5 N 5.482236 3.871093 5.596403 2.847806 0.000000 6 N 5.977738 5.174899 6.188851 3.085211 1.352506 7 N 7.665845 5.319708 5.658215 4.506843 2.188586 8 N 2.551354 5.245484 7.415392 2.764059 4.375494 9 N 9.341984 12.661357 13.162473 9.004836 10.139832 10 C 7.255112 5.837286 6.174185 4.069218 2.084599 11 C 6.630304 4.014013 5.260128 3.820490 1.343540 12 C 4.117953 2.996434 5.825984 2.421318 1.449209 13 C 4.045219 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849319 15 C 3.697726 3.804022 5.594878 2.960446 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278127 17 C 1.718370 6.332998 9.531383 4.986319 5.953865 18 C 2.540022 6.338340 8.789152 4.083018 5.355363 19 C 8.187359 11.551361 12.266423 7.976355 9.148569 20 C 3.984786 7.620188 9.489791 4.756258 6.054331 21 C 4.699643 8.700304 10.839421 6.072293 7.038825 22 C 6.072252 9.922808 11.637149 6.956665 7.940655 23 C 6.758154 10.190898 11.222980 6.760365 7.982931 24 C 6.291547 9.291985 9.926319 5.609514 7.129987 25 C 4.977345 7.977241 8.988288 4.475755 6.116464 26 C 5.273671 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654524 3.657216 28 C 7.590325 4.070281 1.346371 4.037356 4.668661 29 C 7.836053 3.613990 2.350091 4.948531 5.139287 30 C 6.924172 2.343784 3.605895 4.797233 4.700452 31 C 5.610810 1.356928 4.059894 3.683476 3.672299 32 H 8.043559 6.911486 6.816622 4.792592 3.126666 33 H 6.810133 3.412982 5.072921 4.313370 2.133313 34 H 4.118317 4.772391 5.745002 0.977321 3.240422 35 H 2.847628 2.278102 6.220825 3.355078 4.117229 36 H 2.453610 7.246245 10.609984 6.049183 6.882169 37 H 4.423348 8.706491 11.363603 6.572389 7.290203 38 H 6.768852 10.780688 12.682830 7.975952 8.785717 39 H 7.115209 9.734186 9.768853 5.796896 7.455389 40 H 4.919324 7.364943 7.983792 3.631698 5.625141 41 H 6.569767 4.507229 2.584536 2.261184 3.778253 42 H 8.867652 4.502956 2.590950 5.991511 6.106626 43 H 7.360461 2.554612 4.506179 5.763676 5.426616 44 H 4.183689 2.295776 6.144687 3.359310 2.073718 45 H 3.538508 3.824738 6.766939 2.721898 2.044207 46 H 4.193560 4.642366 5.468551 2.623273 5.181299 47 H 3.433483 4.388078 6.569961 3.939848 5.961138 48 H 4.592867 3.471894 4.882126 3.367061 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433058 0.000000 9 N 9.149671 11.238030 7.628201 0.000000 10 C 1.317537 1.358380 5.739672 9.921913 0.000000 11 C 2.200613 1.319532 5.666052 11.312285 2.087780 12 C 2.439962 3.603120 3.364700 10.017242 3.477301 13 C 3.301193 4.419311 2.967039 9.999653 4.296971 14 C 4.615595 5.900733 2.476407 10.045315 5.734073 15 C 5.743597 6.938584 3.180575 10.374827 6.788862 16 C 4.730069 6.442857 1.300684 8.885558 5.999749 17 C 6.069588 8.068469 2.302822 7.749391 7.381707 18 C 5.264910 7.383026 1.381667 6.857042 6.568146 19 C 8.225394 10.371411 6.488109 1.157412 9.082923 20 C 5.638398 7.871971 2.467404 5.383559 6.859845 21 C 6.542007 8.786762 3.729542 4.825831 7.718055 22 C 7.256052 9.501085 4.874458 3.505118 8.324567 23 C 7.174952 9.385365 5.086530 2.591370 8.152609 24 C 6.358931 8.532195 4.254285 3.505622 7.340940 25 C 5.538183 7.736820 2.876149 4.827002 6.653678 26 C 4.022533 4.375434 4.426657 11.337051 4.657478 27 C 4.394854 4.490081 5.188094 11.514241 4.783103 28 C 5.475416 5.062810 6.534026 12.829530 5.626629 29 C 6.165470 5.513495 7.204905 13.912948 6.296397 30 C 5.906852 5.416535 6.681884 13.776341 6.201187 31 C 4.902550 4.865363 5.356506 12.553124 5.429392 32 H 2.098305 2.151006 6.362244 9.626189 1.081065 33 H 3.229542 2.145963 6.159865 12.257971 3.146822 34 H 3.250978 5.040514 1.919402 8.150761 4.394055 35 H 5.092225 6.131472 3.316625 10.936887 6.147816 36 H 6.944544 8.963014 3.345285 7.701481 8.241122 37 H 6.912736 9.107630 4.065508 5.629621 8.111778 38 H 8.083645 10.306721 5.830598 3.487353 9.119221 39 H 6.614341 8.679264 4.894439 3.488307 7.477607 40 H 5.132574 7.229364 2.532393 5.639946 6.226947 41 H 4.190521 4.564303 4.939429 10.715970 4.592718 42 H 7.110789 6.237341 8.277521 14.915191 7.119303 43 H 6.700326 6.081478 7.437696 14.683024 6.966192 44 H 3.266166 3.955062 4.073605 10.944307 4.121105 45 H 2.527586 4.182786 2.756324 9.188848 3.751503 46 H 5.641510 6.970083 3.005514 9.657315 6.672237 47 H 6.642027 7.926301 3.474377 10.554392 7.748526 48 H 6.090405 6.952464 4.187075 11.338863 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526381 1.506942 2.481671 17 C 7.239323 4.809229 4.825228 3.916771 4.664981 18 C 6.686719 4.391035 4.274908 3.672836 4.350957 19 C 10.358899 8.947565 8.922160 8.919691 9.277967 20 C 7.392109 5.362221 5.284752 4.937131 5.489379 21 C 8.368801 6.395403 6.521792 6.142929 6.775344 22 C 9.241278 7.469257 7.585896 7.340147 7.892925 23 C 9.242787 7.657933 7.619933 7.538551 7.942945 24 C 8.368309 6.821646 6.596027 6.599899 6.886225 25 C 7.400607 5.630734 5.344962 5.240325 5.575351 26 C 3.313265 2.515617 1.525463 2.537334 2.997961 27 C 3.739376 3.584011 2.536381 3.621034 3.662624 28 C 4.396828 4.719114 3.806072 4.763638 4.651821 29 C 4.696343 5.076619 4.348426 5.118540 5.091744 30 C 4.358712 4.386320 3.844262 4.417079 4.634068 31 C 3.668597 3.103782 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221924 6.638113 7.639217 33 H 1.080373 2.860539 3.598411 4.874905 5.922677 34 H 4.402956 2.664277 1.930553 2.481556 3.076708 35 H 4.909629 2.738040 2.163825 1.091717 2.153292 36 H 8.162192 5.770371 5.884765 4.952556 5.661493 37 H 8.609202 6.547632 6.810477 6.305239 7.047582 38 H 10.073034 8.327180 8.544887 8.268949 8.869988 39 H 8.618424 7.278188 6.937983 7.076282 7.229320 40 H 6.860606 5.149790 4.633889 4.619327 4.804913 41 H 4.035631 3.830583 2.733478 3.865118 3.816591 42 H 5.526367 6.123576 5.431235 6.168405 6.054535 43 H 4.998979 5.062659 4.689748 5.088637 5.344818 44 H 2.720011 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737806 4.183528 46 H 6.080232 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254439 5.761813 10.288133 6.767201 27 C 4.877259 7.243171 6.561536 10.529914 7.377564 28 C 6.126794 8.530547 7.910203 11.865508 8.754876 29 C 6.576017 8.989352 8.553840 12.909684 9.549053 30 C 5.870179 8.219178 7.962878 12.722578 9.092996 31 C 4.531500 6.861743 6.611894 11.479013 7.764490 32 H 6.786235 7.985496 7.083671 8.881484 7.164875 33 H 5.739794 7.647129 7.230567 11.274418 8.085675 34 H 2.440166 4.189443 3.174842 7.094355 3.780337 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644114 2.673000 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774553 6.919996 42 H 7.639167 10.054617 9.629360 13.927624 10.618843 43 H 6.510983 8.775599 8.659552 13.611217 9.864638 44 H 3.387406 5.160530 5.010290 9.858600 6.122775 45 H 2.569725 3.956282 3.547288 8.105663 4.479175 46 H 2.769324 4.791363 4.198135 8.597405 5.102156 47 H 2.685116 4.464719 4.392230 9.448135 5.588231 48 H 3.436938 5.698734 5.407190 10.257771 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070641 9.025595 7.924998 6.718397 27 C 8.702108 9.608976 9.365621 8.151574 7.069288 28 C 10.082209 10.990379 10.724506 9.489498 8.430279 29 C 10.838908 11.846031 11.706388 10.526753 9.387004 30 C 10.316529 11.422566 11.444980 10.360288 9.132845 31 C 8.963034 10.091854 10.173763 9.140339 7.882245 32 H 7.933147 8.371717 8.094775 7.336747 6.840966 33 H 9.088263 10.046485 10.107269 9.217199 8.168668 34 H 5.104763 5.995509 5.839042 4.726584 3.538834 35 H 6.797029 8.065430 8.393812 7.543029 6.170839 36 H 2.929250 4.246310 5.260327 5.271297 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263452 9.056074 8.681110 7.414152 6.432766 42 H 11.915615 12.911996 12.743963 11.543897 10.425604 43 H 11.040878 12.198997 12.304974 11.266951 10.007018 44 H 7.076628 8.228826 8.539780 7.771847 6.543382 45 H 5.409869 6.502995 6.797829 6.086173 4.904914 46 H 6.455270 7.445004 7.325349 6.172340 4.940659 47 H 6.782672 7.941597 8.097414 7.135865 5.821782 48 H 7.837338 8.942432 8.944957 7.838044 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612859 6.429517 7.189277 7.200356 33 H 3.166052 3.689826 4.094486 4.083595 3.606108 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046324 4.094283 36 H 7.308995 8.318832 9.600985 10.029787 9.215799 37 H 8.331427 9.142343 10.508220 11.151009 10.504471 38 H 10.045924 10.630014 12.013170 12.838793 12.368843 39 H 8.148936 8.191547 9.476922 10.606741 10.581662 40 H 5.904834 6.139075 7.478001 8.484406 8.322687 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920624 4.975770 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319634 3.649044 4.727761 5.433465 5.217271 47 H 4.007836 4.724256 5.633812 5.956963 5.404927 48 H 2.671946 3.194771 3.927325 4.236443 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466181 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024655 4.982095 0.000000 35 H 2.827981 7.126647 4.779801 3.483583 0.000000 36 H 7.861028 8.796493 8.574222 5.230107 5.211526 37 H 9.129055 8.394258 9.261547 5.632535 6.806434 38 H 11.022700 9.124425 10.880921 7.017708 8.931499 39 H 9.437535 7.383238 9.494022 5.012692 8.081805 40 H 7.130666 6.480333 7.591251 2.756604 5.632988 41 H 3.363420 5.278904 4.253257 3.182829 4.521331 42 H 3.383811 7.967545 4.847939 6.933366 6.052490 43 H 2.132504 7.986099 4.103010 6.554082 4.562788 44 H 2.800207 5.158835 2.677560 3.644837 2.561069 45 H 4.099031 4.602618 3.783848 2.559402 3.028847 46 H 4.242160 7.415414 6.259520 2.653517 3.060121 47 H 4.428737 8.596353 6.840296 3.881580 2.514094 48 H 3.069373 7.887895 5.750519 3.754535 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744383 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814957 10.099475 7.351500 5.456591 42 H 11.091052 12.233262 13.909949 11.582870 9.502746 43 H 9.723367 11.145011 13.113405 11.541150 9.239230 44 H 6.056187 7.087185 9.032632 8.286745 6.107798 45 H 4.864746 5.513123 7.318801 6.656040 4.598805 46 H 5.798907 6.885435 8.468960 6.399621 4.061917 47 H 5.351675 6.963049 8.869694 7.555566 5.164556 48 H 6.691894 8.110853 9.929642 8.105694 5.719919 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974884 4.514110 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490853 6.387164 6.050620 4.763284 4.411685 47 H 4.893547 6.870052 5.983101 4.908915 4.829181 48 H 3.557997 5.131488 4.544764 4.417726 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4494349182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000022 0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 769. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2713 2648. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000064 0.000000708 0.000000239 2 9 0.000000385 0.000001120 0.000000671 3 9 -0.000000401 0.000000399 -0.000000070 4 8 -0.000000147 -0.000000060 -0.000000073 5 7 0.000000851 -0.000000281 0.000000367 6 7 0.000000632 -0.000000553 0.000000189 7 7 0.000001131 -0.000000534 0.000000375 8 7 -0.000000172 0.000000113 -0.000000105 9 7 -0.000000413 -0.000002144 -0.000001084 10 6 0.000000902 -0.000000812 0.000000306 11 6 0.000000812 -0.000000027 0.000000662 12 6 0.000000523 0.000000202 0.000000362 13 6 0.000000055 0.000000333 0.000000183 14 6 -0.000000158 0.000000671 0.000000204 15 6 -0.000000626 0.000000836 -0.000000045 16 6 -0.000000293 0.000000457 -0.000000024 17 6 -0.000000082 0.000000263 0.000000056 18 6 -0.000000251 -0.000000118 -0.000000048 19 6 -0.000000587 -0.000001702 -0.000001115 20 6 -0.000000212 -0.000000495 -0.000000339 21 6 -0.000000085 -0.000000693 -0.000000271 22 6 -0.000000035 -0.000001104 -0.000000552 23 6 -0.000000312 -0.000001358 -0.000000732 24 6 -0.000000513 -0.000001218 -0.000000675 25 6 -0.000000371 -0.000000804 -0.000000572 26 6 -0.000000016 0.000000532 0.000000221 27 6 -0.000000158 0.000000369 0.000000040 28 6 -0.000000150 0.000000572 0.000000074 29 6 -0.000000051 0.000000954 0.000000344 30 6 0.000000142 0.000001153 0.000000561 31 6 0.000000107 0.000000964 0.000000481 32 1 0.000001032 -0.000001154 0.000000168 33 1 0.000000929 0.000000218 0.000000650 34 1 -0.000000188 -0.000000106 -0.000000208 35 1 -0.000000013 0.000000962 0.000000358 36 1 -0.000000020 0.000000266 0.000000070 37 1 0.000000085 -0.000000463 -0.000000158 38 1 -0.000000028 -0.000001192 -0.000000533 39 1 -0.000000689 -0.000001392 -0.000000956 40 1 -0.000000567 -0.000000665 -0.000000597 41 1 -0.000000307 0.000000079 -0.000000160 42 1 -0.000000064 0.000001109 0.000000398 43 1 0.000000282 0.000001439 0.000000746 44 1 0.000000651 0.000000472 0.000000600 45 1 0.000000539 0.000000037 0.000000325 46 1 -0.000000778 0.000000551 -0.000000269 47 1 -0.000000778 0.000001063 -0.000000059 48 1 -0.000000655 0.000001032 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000054 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= 1.14D-11 DEPred=-6.15D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-6.84864320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415800D-03 Skip linear search -- no minimum in search direction. 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 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 0.00000 0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00001 0.00001 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00000 0.00000 1.27170 D6 -0.83568 0.00000 0.00000 0.00000 0.00000 -0.83568 D7 -2.93454 -0.00000 0.00000 0.00000 0.00000 -2.93454 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 0.00000 0.00000 0.00000 0.00000 -1.55881 D15 2.58204 -0.00000 0.00000 0.00000 0.00000 2.58204 D16 0.54245 0.00000 0.00000 0.00000 0.00000 0.54245 D17 1.55322 0.00000 0.00000 0.00001 0.00001 1.55323 D18 -0.58912 0.00000 0.00000 0.00001 0.00001 -0.58911 D19 -2.62871 0.00000 0.00000 0.00001 0.00001 -2.62870 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 -0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01304 0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 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0.00000 -0.00000 -0.00000 3.14071 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11767 0.00000 0.00000 0.00000 0.00000 -3.11767 D88 0.01491 0.00000 0.00000 0.00000 0.00000 0.01491 D89 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D92 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D93 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D94 0.00339 0.00000 0.00000 0.00000 0.00000 0.00340 D95 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00351 D96 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12677 D102 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.494681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926426 6.673787 2 9 0 -1.988850 10.819399 2.821673 3 9 0 2.368153 9.375490 -0.054391 4 8 0 1.084418 8.418268 4.470433 5 7 0 1.125777 11.197752 5.089112 6 7 0 2.143738 10.918682 5.934774 7 7 0 2.701426 12.623948 4.566427 8 7 0 -0.492435 7.381494 6.490002 9 7 0 3.769470 4.254678 11.989878 10 6 0 3.060356 11.797183 5.582707 11 6 0 1.479441 12.213722 4.284236 12 6 0 -0.101780 10.427956 5.116088 13 6 0 -0.055049 9.191341 4.179923 14 6 0 -1.351269 8.339406 4.374015 15 6 0 -1.369229 7.118134 3.444033 16 6 0 -1.478483 7.879634 5.803455 17 6 0 -2.193904 7.228564 8.034219 18 6 0 -0.874598 7.012624 7.765498 19 6 0 2.985456 4.722425 11.278445 20 6 0 0.120966 6.429657 8.682222 21 6 0 -0.114463 6.371250 10.060157 22 6 0 0.818252 5.809947 10.914102 23 6 0 2.013892 5.301715 10.397127 24 6 0 2.264362 5.361646 9.023625 25 6 0 1.322388 5.922128 8.177878 26 6 0 0.070073 9.649267 2.730204 27 6 0 1.179240 9.294624 1.966533 28 6 0 1.283834 9.733954 0.658680 29 6 0 0.321196 10.524513 0.058042 30 6 0 -0.790603 10.885548 0.808429 31 6 0 -0.892529 10.445722 2.114779 32 1 0 4.019149 11.848619 6.079470 33 1 0 0.823857 12.619190 3.527260 34 1 0 0.912125 7.972859 5.323124 35 1 0 -2.207681 8.975044 4.140846 36 1 0 -2.744174 7.002747 8.934824 37 1 0 -1.027526 6.782035 10.475305 38 1 0 0.628936 5.770785 11.980355 39 1 0 3.191584 4.967393 8.624410 40 1 0 1.511090 5.963206 7.112415 41 1 0 1.954123 8.677045 2.399296 42 1 0 0.441635 10.846946 -0.968921 43 1 0 -1.578956 11.502577 0.394474 44 1 0 -0.929817 11.080967 4.841724 45 1 0 -0.239756 10.104703 6.147103 46 1 0 -0.487248 6.499169 3.616922 47 1 0 -2.260343 6.514489 3.627466 48 1 0 -1.377473 7.428139 2.397799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918003 0.000000 3 F 8.714982 5.416650 0.000000 4 O 4.647685 4.234243 4.799821 0.000000 5 N 5.482228 3.871088 5.596406 2.847807 0.000000 6 N 5.977732 5.174895 6.188853 3.085210 1.352505 7 N 7.665836 5.319704 5.658225 4.506848 2.188586 8 N 2.551354 5.245482 7.415393 2.764059 4.375491 9 N 9.341984 12.661350 13.162477 9.004834 10.139820 10 C 7.255104 5.837281 6.174190 4.069221 2.084599 11 C 6.630295 4.014009 5.260139 3.820496 1.343540 12 C 4.117945 2.996431 5.825985 2.421318 1.449209 13 C 4.045216 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875232 2.438870 3.849320 15 C 3.697731 3.804027 5.594877 2.960444 5.057135 16 C 1.734535 4.218260 7.165791 2.938628 4.278126 17 C 1.718370 6.332992 9.531383 4.986317 5.953855 18 C 2.540022 6.338336 8.789154 4.083017 5.355356 19 C 8.187359 11.551355 12.266427 7.976354 9.148557 20 C 3.984786 7.620183 9.489794 4.756257 6.054322 21 C 4.699644 8.700287 10.839415 6.072282 7.038792 22 C 6.072253 9.922793 11.637144 6.956655 7.940624 23 C 6.758154 10.190892 11.222984 6.760364 7.982921 24 C 6.291546 9.291991 9.926333 5.609524 7.130000 25 C 4.977344 7.977249 8.988302 4.475767 6.116481 26 C 5.273668 2.369966 3.620787 2.360646 3.012766 27 C 6.427592 3.618425 2.346101 2.654525 3.657219 28 C 7.590324 4.070281 1.346371 4.037357 4.668663 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924169 2.343784 3.605895 4.797233 4.700449 31 C 5.610807 1.356928 4.059894 3.683476 3.672297 32 H 8.043552 6.911482 6.816627 4.792594 3.126666 33 H 6.810123 3.412978 5.072935 4.313376 2.133313 34 H 4.118316 4.772390 5.745003 0.977321 3.240423 35 H 2.847628 2.278102 6.220822 3.355077 4.117229 36 H 2.453610 7.246238 10.609985 6.049182 6.882157 37 H 4.423350 8.706465 11.363588 6.572370 7.290153 38 H 6.768853 10.780666 12.682819 7.975937 8.785673 39 H 7.115207 9.734199 9.768877 5.796914 7.455419 40 H 4.919321 7.364961 7.983817 3.631728 5.625183 41 H 6.569766 4.507229 2.584536 2.261186 3.778257 42 H 8.867650 4.502956 2.590950 5.991512 6.106626 43 H 7.360457 2.554612 4.506179 5.763677 5.426613 44 H 4.183679 2.295773 6.144689 3.359310 2.073718 45 H 3.538500 3.824736 6.766940 2.721898 2.044207 46 H 4.193564 4.642372 5.468553 2.623272 5.181300 47 H 3.433491 4.388082 6.569959 3.939847 5.961138 48 H 4.592872 3.471901 4.882123 3.367057 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446278 6.433057 0.000000 9 N 9.149657 11.238017 7.628201 0.000000 10 C 1.317537 1.358380 5.739671 9.921898 0.000000 11 C 2.200613 1.319532 5.666051 11.312274 2.087780 12 C 2.439962 3.603120 3.364697 10.017232 3.477301 13 C 3.301193 4.419314 2.967039 9.999649 4.296972 14 C 4.615595 5.900734 2.476407 10.045315 5.734074 15 C 5.743596 6.938587 3.180575 10.374829 6.788863 16 C 4.730068 6.442856 1.300684 8.885558 5.999749 17 C 6.069578 8.068458 2.302822 7.749391 7.381696 18 C 5.264902 7.383019 1.381667 6.857042 6.568139 19 C 8.225381 10.371399 6.488109 1.157412 9.082909 20 C 5.638388 7.871962 2.467404 5.383559 6.859836 21 C 6.541971 8.786725 3.729539 4.825830 7.718017 22 C 7.256017 9.501049 4.874456 3.505117 8.324530 23 C 7.174940 9.385354 5.086530 2.591370 8.152597 24 C 6.358946 8.532214 4.254288 3.505622 7.340958 25 C 5.538202 7.736842 2.876153 4.827002 6.653700 26 C 4.022532 4.375438 4.426657 11.337049 4.657479 27 C 4.394855 4.490088 5.188095 11.514243 4.783107 28 C 5.475416 5.062817 6.534027 12.829532 5.626632 29 C 6.165469 5.513498 7.204906 13.912948 6.296397 30 C 5.906849 5.416535 6.681884 13.776339 6.201185 31 C 4.902548 4.865363 5.356505 12.553121 5.429390 32 H 2.098305 2.151006 6.362243 9.626173 1.081066 33 H 3.229542 2.145963 6.159864 12.257960 3.146822 34 H 3.250979 5.040518 1.919402 8.150761 4.394058 35 H 5.092225 6.131473 3.316625 10.936887 6.147817 36 H 6.944532 8.962999 3.345285 7.701480 8.241109 37 H 6.912682 9.107572 4.065503 5.629621 8.111720 38 H 8.083596 10.306668 5.830595 3.487353 9.119166 39 H 6.614375 8.679304 4.894444 3.488307 7.477648 40 H 5.132623 7.229415 2.532400 5.639946 6.226999 41 H 4.190524 4.564314 4.939430 10.715973 4.592725 42 H 7.110788 6.237345 8.277522 14.915192 7.119304 43 H 6.700322 6.081475 7.437696 14.683021 6.966189 44 H 3.266166 3.955061 4.073600 10.944296 4.121105 45 H 2.527586 4.182785 2.756319 9.188836 3.751503 46 H 5.641509 6.970088 3.005514 9.657318 6.672239 47 H 6.642027 7.926304 3.474379 10.554398 7.748527 48 H 6.090403 6.952467 4.187074 11.338865 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391214 1.551710 0.000000 14 C 4.799095 2.544394 1.563219 0.000000 15 C 5.897956 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976866 2.526380 1.506942 2.481672 17 C 7.239312 4.809219 4.825225 3.916772 4.664986 18 C 6.686711 4.391027 4.274905 3.672836 4.350960 19 C 10.358888 8.947556 8.922157 8.919691 9.277969 20 C 7.392100 5.362213 5.284750 4.937131 5.489382 21 C 8.368767 6.395377 6.521778 6.142926 6.775350 22 C 9.241246 7.469232 7.585884 7.340144 7.892931 23 C 9.242776 7.657924 7.619930 7.538551 7.942947 24 C 8.368325 6.821655 6.596035 6.599903 6.886225 25 C 7.400627 5.630746 5.344973 5.240329 5.575350 26 C 3.313271 2.515617 1.525463 2.537334 2.997962 27 C 3.739385 3.584012 2.536381 3.621034 3.662623 28 C 4.396836 4.719115 3.806072 4.763638 4.651822 29 C 4.696348 5.076619 4.348426 5.118540 5.091747 30 C 4.358713 4.386318 3.844262 4.417079 4.634072 31 C 3.668598 3.103781 2.557277 3.122685 3.614831 32 H 3.131498 4.464129 5.221924 6.638113 7.639217 33 H 1.080373 2.860539 3.598415 4.874907 5.922682 34 H 4.402960 2.664277 1.930553 2.481555 3.076705 35 H 4.909630 2.738041 2.163825 1.091717 2.153292 36 H 8.162178 5.770360 5.884762 4.952557 5.661499 37 H 8.609148 6.547591 6.810455 6.305232 7.047589 38 H 10.072986 8.327146 8.544869 8.268944 8.869995 39 H 8.618459 7.278209 6.937999 7.076288 7.229317 40 H 6.860652 5.149822 4.633914 4.619336 4.804907 41 H 4.035642 3.830585 2.733478 3.865117 3.816588 42 H 5.526371 6.123576 5.431235 6.168405 6.054537 43 H 4.998977 5.062657 4.689747 5.088638 5.344823 44 H 2.720010 1.089653 2.184922 2.812922 4.225005 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080238 4.222730 2.784162 2.169376 1.091283 47 H 6.848255 4.710692 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027124 2.500925 3.716497 1.399122 22 C 5.973047 4.402190 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265683 1.433957 2.792189 24 C 5.542440 4.933603 3.763201 2.452099 2.418956 25 C 4.161080 3.753894 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761811 10.288131 6.767200 27 C 4.877259 7.243170 6.561537 10.529915 7.377564 28 C 6.126794 8.530546 7.910203 11.865510 8.754877 29 C 6.576017 8.989350 8.553839 12.909684 9.549053 30 C 5.870178 8.219175 7.962876 12.722576 9.092994 31 C 4.531500 6.861739 6.611892 11.479010 7.764487 32 H 6.786235 7.985486 7.083664 8.881470 7.164866 33 H 5.739793 7.647118 7.230559 11.274408 8.085667 34 H 2.440166 4.189442 3.174841 7.094354 3.780336 35 H 2.120360 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820193 2.742029 2.723897 4.581599 2.158321 38 H 6.858757 5.066116 4.644115 2.672999 3.401445 39 H 6.184534 5.870664 4.631904 2.673274 3.401507 40 H 3.784655 4.022168 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774556 6.919998 42 H 7.639167 10.054615 9.629359 13.927625 10.618843 43 H 6.510983 8.775595 8.659549 13.611214 9.864635 44 H 3.387402 5.160518 5.010281 9.858590 6.122765 45 H 2.569722 3.956271 3.547278 8.105651 4.479164 46 H 2.769324 4.791368 4.198137 8.597408 5.102159 47 H 2.685118 4.464728 4.392236 9.448141 5.588237 48 H 3.436939 5.698739 5.407192 10.257773 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031666 9.070630 9.025594 7.925008 6.718408 27 C 8.702099 9.608968 9.365622 8.151586 7.069301 28 C 10.082201 10.990371 10.724508 9.489511 8.430293 29 C 10.838897 11.846021 11.706388 10.526765 9.387016 30 C 10.316517 11.422555 11.444978 10.360297 9.132855 31 C 8.963021 10.091841 10.173760 9.140347 7.882254 32 H 7.933107 8.371677 8.094762 7.336767 6.840990 33 H 9.088230 10.046454 10.107259 9.217214 8.168685 34 H 5.104754 5.995501 5.839042 4.726594 3.538846 35 H 6.797025 8.065426 8.393812 7.543033 6.170844 36 H 2.929256 4.246314 5.260326 5.271293 4.275234 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263445 9.056068 8.681113 7.414166 6.432781 42 H 11.915605 12.911987 12.743964 11.543909 10.425617 43 H 11.040864 12.198984 12.304971 11.266960 10.007027 44 H 7.076600 8.228801 8.539770 7.771853 6.543391 45 H 5.409839 6.502967 6.797818 6.086179 4.904924 46 H 6.455277 7.445011 7.325352 6.172338 4.940656 47 H 6.782686 7.941611 8.097420 7.135863 5.821778 48 H 7.837342 8.942436 8.944959 7.838044 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612862 6.429519 7.189277 7.200353 33 H 3.166059 3.689837 4.094498 4.083603 3.606111 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762726 4.037450 4.989199 5.046321 4.094281 36 H 7.308992 8.318831 9.600984 10.029785 9.215795 37 H 8.331406 9.142325 10.508203 11.150989 10.504448 38 H 10.045907 10.630000 12.013156 12.838777 12.368825 39 H 8.148953 8.191568 9.476944 10.606761 10.581679 40 H 5.904858 6.139102 7.478026 8.484429 8.322709 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975770 4.040425 45 H 3.461014 4.488535 5.708027 6.129240 5.423522 46 H 3.319638 3.649046 4.727765 5.433470 5.217277 47 H 4.007836 4.724254 5.633811 5.956964 5.404930 48 H 2.671946 3.194767 3.927324 4.236445 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108865 4.161424 0.000000 34 H 4.434558 5.024657 4.982099 0.000000 35 H 2.827980 7.126648 4.779802 3.483582 0.000000 36 H 7.861023 8.796480 8.574207 5.230106 5.211526 37 H 9.129032 8.394198 9.261497 5.632519 6.806425 38 H 11.022681 9.124367 10.880876 7.017696 8.931494 39 H 9.437551 7.383283 9.494054 5.012709 8.081812 40 H 7.130687 6.480387 7.591294 2.756633 5.632997 41 H 3.363420 5.278910 4.253270 3.182830 4.521329 42 H 3.383811 7.967545 4.847947 6.933366 6.052488 43 H 2.132504 7.986095 4.103010 6.554082 4.562787 44 H 2.800206 5.158835 2.677558 3.644836 2.561069 45 H 4.099030 4.602618 3.783847 2.559401 3.028849 46 H 4.242166 7.415415 6.259528 2.653513 3.060122 47 H 4.428740 8.596353 6.840300 3.881578 2.514094 48 H 3.069378 7.887894 5.750526 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317040 0.000000 38 H 4.708594 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744374 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814942 10.099464 7.351522 5.456619 42 H 11.091051 12.233243 13.909933 11.582891 9.502770 43 H 9.723363 11.144988 13.113386 11.541167 9.239250 44 H 6.056173 7.087143 9.032596 8.286763 6.107826 45 H 4.864733 5.513078 7.318764 6.656058 4.598836 46 H 5.798912 6.885443 8.468968 6.399616 4.061907 47 H 5.351686 6.963068 8.869712 7.555558 5.164542 48 H 6.691900 8.110858 9.929647 8.105692 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478996 5.974884 4.514108 0.000000 45 H 4.571365 7.187004 6.069618 1.770110 0.000000 46 H 3.490852 6.387170 6.050627 4.763284 4.411683 47 H 4.893544 6.870053 5.983105 4.908914 4.829181 48 H 3.557991 5.131490 4.544772 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495869028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000022 0.000003 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3113 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2367 79. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000221 0.000000745 0.000000307 2 9 0.000000273 0.000001147 0.000000642 3 9 -0.000000383 0.000000403 -0.000000076 4 8 -0.000000118 0.000000033 -0.000000193 5 7 0.000000436 -0.000000087 0.000000545 6 7 0.000000849 -0.000000660 0.000000239 7 7 0.000001029 -0.000000534 0.000000638 8 7 -0.000000306 0.000000012 -0.000000154 9 7 -0.000000599 -0.000002090 -0.000001258 10 6 0.000000971 -0.000000666 0.000000119 11 6 0.000001082 -0.000000283 0.000000288 12 6 0.000000600 0.000000256 0.000000386 13 6 -0.000000065 0.000000311 0.000000147 14 6 -0.000000131 0.000000725 0.000000051 15 6 -0.000000653 0.000000785 -0.000000079 16 6 0.000000160 0.000000393 0.000000323 17 6 0.000000007 0.000000226 0.000000077 18 6 -0.000000066 0.000000014 -0.000000219 19 6 -0.000000055 -0.000001947 -0.000000660 20 6 -0.000000258 -0.000000524 -0.000000389 21 6 -0.000000081 -0.000000692 -0.000000420 22 6 -0.000000431 -0.000001081 -0.000000526 23 6 -0.000000410 -0.000001336 -0.000000820 24 6 -0.000000472 -0.000001064 -0.000000995 25 6 -0.000000556 -0.000000666 -0.000000537 26 6 0.000000131 0.000000573 0.000000230 27 6 -0.000000219 0.000000379 0.000000085 28 6 -0.000000258 0.000000585 0.000000108 29 6 -0.000000008 0.000000951 0.000000381 30 6 0.000000107 0.000001118 0.000000530 31 6 0.000000241 0.000000918 0.000000448 32 1 0.000000977 -0.000001176 0.000000179 33 1 0.000000938 0.000000212 0.000000668 34 1 -0.000000142 -0.000000196 -0.000000045 35 1 -0.000000037 0.000000937 0.000000394 36 1 -0.000000075 0.000000235 0.000000093 37 1 0.000000030 -0.000000567 -0.000000148 38 1 -0.000000079 -0.000001329 -0.000000498 39 1 -0.000000580 -0.000001308 -0.000000936 40 1 -0.000000476 -0.000000537 -0.000000577 41 1 -0.000000294 0.000000090 -0.000000137 42 1 -0.000000069 0.000001096 0.000000391 43 1 0.000000256 0.000001433 0.000000734 44 1 0.000000652 0.000000471 0.000000600 45 1 0.000000529 0.000000029 0.000000358 46 1 -0.000000788 0.000000586 -0.000000254 47 1 -0.000000783 0.000001059 -0.000000050 48 1 -0.000000653 0.000001022 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000128 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= 1.96D-11 DEPred=-1.49D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.81573854D-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= 2.87415802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -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 0.000271 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.123116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978136 7.926420 6.673795 2 9 0 -1.988852 10.819402 2.821666 3 9 0 2.368148 9.375466 -0.054389 4 8 0 1.084414 8.418275 4.470439 5 7 0 1.125790 11.197759 5.089101 6 7 0 2.143751 10.918689 5.934765 7 7 0 2.701453 12.623932 4.566394 8 7 0 -0.492435 7.381515 6.490015 9 7 0 3.769469 4.254664 11.989874 10 6 0 3.060376 11.797178 5.582685 11 6 0 1.479464 12.213713 4.284209 12 6 0 -0.101772 10.427973 5.116084 13 6 0 -0.055051 9.191351 4.179928 14 6 0 -1.351274 8.339424 4.374028 15 6 0 -1.369248 7.118151 3.444048 16 6 0 -1.478483 7.879651 5.803469 17 6 0 -2.193909 7.228553 8.034223 18 6 0 -0.874600 7.012628 7.765506 19 6 0 2.985456 4.722416 11.278443 20 6 0 0.120964 6.429659 8.682228 21 6 0 -0.114499 6.371175 10.060153 22 6 0 0.818216 5.809867 10.914096 23 6 0 2.013892 5.301711 10.397129 24 6 0 2.264397 5.361723 9.023636 25 6 0 1.322421 5.922205 8.177891 26 6 0 0.070071 9.649268 2.730206 27 6 0 1.179237 9.294618 1.966537 28 6 0 1.283830 9.733937 0.658680 29 6 0 0.321192 10.524491 0.058036 30 6 0 -0.790607 10.885533 0.808421 31 6 0 -0.892531 10.445718 2.114774 32 1 0 4.019170 11.848610 6.079446 33 1 0 0.823884 12.619177 3.527228 34 1 0 0.912124 7.972875 5.323135 35 1 0 -2.207684 8.975066 4.140865 36 1 0 -2.744182 7.002723 8.934823 37 1 0 -1.027590 6.781899 10.475298 38 1 0 0.628871 5.770641 11.980342 39 1 0 3.191646 4.967529 8.624427 40 1 0 1.511151 5.963345 7.112436 41 1 0 1.954119 8.677042 2.399304 42 1 0 0.441630 10.846916 -0.968929 43 1 0 -1.578960 11.502558 0.394461 44 1 0 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6.333009 9.531382 4.986322 5.953885 18 C 2.540023 6.338347 8.789151 4.083019 5.355373 19 C 8.187360 11.551366 12.266419 7.976356 9.148572 20 C 3.984786 7.620194 9.489788 4.756259 6.054338 21 C 4.699642 8.700323 10.839431 6.072308 7.038863 22 C 6.072251 9.922826 11.637158 6.956678 7.940689 23 C 6.758155 10.190903 11.222976 6.760366 7.982935 24 C 6.291548 9.291976 9.926301 5.609499 7.129959 25 C 4.977346 7.977231 8.988270 4.475737 6.116433 26 C 5.273677 2.369967 3.620786 2.360645 3.012765 27 C 6.427596 3.618425 2.346101 2.654523 3.657213 28 C 7.590328 4.070281 1.346371 4.037355 4.668660 29 C 7.836058 3.613990 2.350091 4.948530 5.139288 30 C 6.924179 2.343783 3.605894 4.797232 4.700456 31 C 5.610818 1.356928 4.059894 3.683476 3.672302 32 H 8.043577 6.911493 6.816615 4.792588 3.126666 33 H 6.810155 3.412989 5.072907 4.313363 2.133313 34 H 4.118321 4.772392 5.745001 0.977321 3.240417 35 H 2.847629 2.278101 6.220829 3.355078 4.117228 36 H 2.453609 7.246258 10.609984 6.049187 6.882194 37 H 4.423346 8.706523 11.363624 6.572414 7.290267 38 H 6.768850 10.780714 12.682846 7.975972 8.785769 39 H 7.115210 9.734167 9.768823 5.796869 7.455337 40 H 4.919327 7.364918 7.983758 3.631658 5.625076 41 H 6.569768 4.507230 2.584536 2.261182 3.778247 42 H 8.867657 4.502956 2.590949 5.991510 6.106628 43 H 7.360469 2.554611 4.506179 5.763676 5.426622 44 H 4.183714 2.295782 6.144685 3.359310 2.073718 45 H 3.538530 3.824742 6.766938 2.721899 2.044207 46 H 4.193549 4.642358 5.468545 2.623275 5.181298 47 H 3.433463 4.388072 6.569963 3.939849 5.961137 48 H 4.592856 3.471882 4.882131 3.367066 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433054 0.000000 9 N 9.149675 11.238032 7.628202 0.000000 10 C 1.317537 1.358380 5.739669 9.921915 0.000000 11 C 2.200613 1.319532 5.666049 11.312288 2.087780 12 C 2.439961 3.603119 3.364701 10.017247 3.477301 13 C 3.301193 4.419308 2.967039 9.999655 4.296970 14 C 4.615594 5.900730 2.476408 10.045316 5.734071 15 C 5.743598 6.938580 3.180579 10.374831 6.788861 16 C 4.730071 6.442859 1.300683 8.885558 5.999751 17 C 6.069607 8.068490 2.302822 7.749392 7.381727 18 C 5.264918 7.383035 1.381667 6.857042 6.568155 19 C 8.225398 10.371413 6.488110 1.157412 9.082925 20 C 5.638405 7.871977 2.467404 5.383560 6.859851 21 C 6.542050 8.786805 3.729545 4.825831 7.718100 22 C 7.256090 9.501125 4.874460 3.505118 8.324608 23 C 7.174956 9.385367 5.086530 2.591370 8.152612 24 C 6.358896 8.532158 4.254282 3.505622 7.340900 25 C 5.538145 7.736781 2.876145 4.827002 6.653637 26 C 4.022534 4.375430 4.426656 11.337052 4.657476 27 C 4.394852 4.490071 5.188093 11.514240 4.783097 28 C 5.475415 5.062801 6.534025 12.829528 5.626625 29 C 6.165473 5.513492 7.204904 13.912948 6.296397 30 C 5.906856 5.416537 6.681884 13.776343 6.201191 31 C 4.902554 4.865366 5.356506 12.553127 5.429395 32 H 2.098305 2.151006 6.362239 9.626190 1.081065 33 H 3.229542 2.145963 6.159863 12.257974 3.146822 34 H 3.250972 5.040505 1.919401 8.150762 4.394046 35 H 5.092223 6.131471 3.316624 10.936887 6.147815 36 H 6.944569 8.963041 3.345285 7.701482 8.241148 37 H 6.912806 9.107704 4.065515 5.629621 8.111853 38 H 8.083703 10.306785 5.830602 3.487354 9.119286 39 H 6.614278 8.679195 4.894434 3.488308 7.477534 40 H 5.132498 7.229286 2.532384 5.639946 6.226865 41 H 4.190516 4.564289 4.939426 10.715967 4.592708 42 H 7.110792 6.237339 8.277520 14.915190 7.119304 43 H 6.700332 6.081484 7.437696 14.683027 6.966198 44 H 3.266166 3.955063 4.073607 10.944314 4.121106 45 H 2.527586 4.182786 2.756325 9.188855 3.751504 46 H 5.641511 6.970077 3.005520 9.657321 6.672234 47 H 6.642027 7.926298 3.474380 10.554393 7.748524 48 H 6.090408 6.952461 4.187079 11.338869 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391206 1.551711 0.000000 14 C 4.799090 2.544394 1.563218 0.000000 15 C 5.897948 3.918817 2.562576 1.535153 0.000000 16 C 5.462756 2.976874 2.526382 1.506942 2.481670 17 C 7.239344 4.809248 4.825234 3.916771 4.664972 18 C 6.686728 4.391045 4.274911 3.672836 4.350956 19 C 10.358902 8.947571 8.922163 8.919693 9.277971 20 C 7.392115 5.362229 5.284755 4.937132 5.489379 21 C 8.368841 6.395435 6.521809 6.142934 6.775339 22 C 9.241314 7.469285 7.585911 7.340151 7.892922 23 C 9.242790 7.657938 7.619935 7.538553 7.942948 24 C 8.368277 6.821628 6.596015 6.599897 6.886234 25 C 7.400574 5.630713 5.344947 5.240321 5.575360 26 C 3.313261 2.515617 1.525463 2.537334 2.997959 27 C 3.739366 3.584010 2.536381 3.621035 3.662625 28 C 4.396819 4.719113 3.806072 4.763638 4.651820 29 C 4.696339 5.076620 4.348426 5.118540 5.091740 30 C 4.358714 4.386322 3.844262 4.417078 4.634061 31 C 3.668598 3.103784 2.557278 3.122683 3.614821 32 H 3.131499 4.464128 5.221922 6.638111 7.639216 33 H 1.080374 2.860538 3.598407 4.874902 5.922671 34 H 4.402948 2.664275 1.930553 2.481559 3.076716 35 H 4.909628 2.738039 2.163824 1.091717 2.153292 36 H 8.162219 5.770393 5.884773 4.952556 5.661482 37 H 8.609269 6.547685 6.810506 6.305248 7.047573 38 H 10.073090 8.327221 8.544909 8.268955 8.869982 39 H 8.618366 7.278153 6.937960 7.076276 7.229333 40 H 6.860537 5.149743 4.633856 4.619319 4.804930 41 H 4.035617 3.830580 2.733477 3.865119 3.816595 42 H 5.526364 6.123577 5.431235 6.168405 6.054530 43 H 4.998984 5.062662 4.689748 5.088636 5.344810 44 H 2.720012 1.089653 2.184922 2.812924 4.225005 45 H 3.297558 1.089277 2.176729 2.737805 4.183529 46 H 6.080225 4.222731 2.784160 2.169375 1.091283 47 H 6.848248 4.710693 3.511989 2.171192 1.091842 48 H 5.884072 4.244455 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598327 2.533136 1.473560 4.226148 0.000000 21 C 4.717554 3.027117 2.500924 3.716497 1.399122 22 C 5.973050 4.402185 3.771720 2.451985 2.418995 23 C 6.320139 5.196309 4.265684 1.433958 2.792190 24 C 5.542435 4.933608 3.763201 2.452100 2.418956 25 C 4.161074 3.753900 2.487164 3.717338 1.398343 26 C 3.869692 6.254444 5.761816 10.288134 6.767203 27 C 4.877259 7.243173 6.561537 10.529912 7.377563 28 C 6.126794 8.530548 7.910203 11.865506 8.754874 29 C 6.576018 8.989355 8.553841 12.909683 9.549054 30 C 5.870180 8.219184 7.962882 12.722580 9.092998 31 C 4.531502 6.861750 6.611898 11.479016 7.764493 32 H 6.786236 7.985514 7.083679 8.881485 7.164880 33 H 5.739798 7.647151 7.230577 11.274421 8.085682 34 H 2.440167 4.189446 3.174843 7.094356 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820202 2.742015 2.723897 4.581599 2.158321 38 H 6.858762 5.066107 4.644114 2.673000 3.401445 39 H 6.184526 5.870671 4.631904 2.673275 3.401507 40 H 3.784645 4.022178 2.686877 4.590108 2.148096 41 H 4.899687 7.145388 6.290314 9.774550 6.919994 42 H 7.639168 10.054620 9.629361 13.927623 10.618843 43 H 6.510985 8.775606 8.659556 13.611220 9.864641 44 H 3.387413 5.160552 5.010302 9.858607 6.122784 45 H 2.569730 3.956305 3.547301 8.105670 4.479185 46 H 2.769323 4.791355 4.198134 8.597412 5.102158 47 H 2.685113 4.464703 4.392224 9.448136 5.588227 48 H 3.436937 5.698726 5.407189 10.257777 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398256 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031693 9.070654 9.025597 7.924984 6.718382 27 C 8.702120 9.608987 9.365619 8.151557 7.069271 28 C 10.082222 10.990390 10.724504 9.489482 8.430262 29 C 10.838921 11.846043 11.706387 10.526738 9.386988 30 C 10.316546 11.422581 11.444981 10.360275 9.132831 31 C 8.963052 10.091869 10.173765 9.140327 7.882231 32 H 7.933193 8.371760 8.094777 7.336702 6.840921 33 H 9.088301 10.046519 10.107272 9.217170 8.168637 34 H 5.104776 5.995520 5.839042 4.726570 3.538816 35 H 6.797033 8.065433 8.393812 7.543024 6.170834 36 H 2.929242 4.246305 5.260328 5.271303 4.275246 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263462 9.056083 8.681107 7.414134 6.432747 42 H 11.915629 12.912008 12.743962 11.543881 10.425588 43 H 11.040895 12.199012 12.304977 11.266940 10.007005 44 H 7.076661 8.228855 8.539787 7.771831 6.543364 45 H 5.409905 6.503025 6.797837 6.086156 4.904893 46 H 6.455267 7.445002 7.325355 6.172353 4.940672 47 H 6.782656 7.941585 8.097414 7.135877 5.821795 48 H 7.837336 8.942431 8.944962 7.838053 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441798 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612853 6.429513 7.189278 7.200360 33 H 3.166045 3.689814 4.094475 4.083589 3.606108 34 H 3.200411 3.617334 4.999664 5.880580 5.636091 35 H 2.762730 4.037456 4.989205 5.046328 4.094286 36 H 7.309001 8.318834 9.600987 10.029791 9.215806 37 H 8.331454 9.142366 10.508244 11.151034 10.504499 38 H 10.045945 10.630033 12.013189 12.838813 12.368866 39 H 8.148911 8.191519 9.476894 10.606714 10.581638 40 H 5.904802 6.139041 7.477968 8.484375 8.322658 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988212 4.920623 4.975771 4.040428 45 H 3.461014 4.488533 5.708026 6.129240 5.423525 46 H 3.319629 3.649039 4.727754 5.433455 5.217261 47 H 4.007836 4.724257 5.633812 5.956961 5.404923 48 H 2.671945 3.194775 3.927327 4.236439 3.850206 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108863 4.161424 0.000000 34 H 4.434559 5.024646 4.982087 0.000000 35 H 2.827983 7.126645 4.779801 3.483584 0.000000 36 H 7.861036 8.796519 8.574249 5.230111 5.211526 37 H 9.129084 8.394336 9.261612 5.632557 6.806442 38 H 11.022723 9.124495 10.880974 7.017725 8.931505 39 H 9.437512 7.383156 9.493969 5.012669 8.081798 40 H 7.130637 6.480245 7.591189 2.756564 5.632978 41 H 3.363420 5.278894 4.253243 3.182828 4.521334 42 H 3.383811 7.967546 4.847934 6.933365 6.052494 43 H 2.132504 7.986105 4.103015 6.554083 4.562790 44 H 2.800210 5.158835 2.677562 3.644836 2.561068 45 H 4.099033 4.602619 3.783849 2.559400 3.028843 46 H 4.242152 7.415412 6.259512 2.653526 3.060121 47 H 4.428733 8.596351 6.840292 3.881586 2.514095 48 H 3.069365 7.887896 5.750512 3.754545 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708577 2.455944 0.000000 39 H 6.282708 4.951729 4.298252 0.000000 40 H 4.744393 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814978 10.099491 7.351470 5.456554 42 H 11.091056 12.233288 13.909969 11.582843 9.502716 43 H 9.723376 11.145040 13.113429 11.541128 9.239203 44 H 6.056213 7.087239 9.032674 8.286713 6.107757 45 H 4.864772 5.513181 7.318844 6.656006 4.598758 46 H 5.798896 6.885426 8.468954 6.399640 4.061940 47 H 5.351655 6.963024 8.869675 7.555588 5.164585 48 H 6.691883 8.110847 9.929638 8.105707 5.719933 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974885 4.514113 0.000000 45 H 4.571361 7.187005 6.069622 1.770110 0.000000 46 H 3.490852 6.387154 6.050609 4.763284 4.411688 47 H 4.893550 6.870050 5.983095 4.908916 4.829181 48 H 3.558006 5.131484 4.544753 4.417724 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492015840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000041 -0.000010 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1365 732. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 4 cycles NFock= 4 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 0.000000240 0.000000736 0.000000188 2 9 0.000000542 0.000001069 0.000000703 3 9 -0.000000360 0.000000384 -0.000000092 4 8 -0.000000163 -0.000000191 0.000000067 5 7 0.000001163 -0.000000177 0.000000021 6 7 0.000000611 -0.000000501 0.000000404 7 7 0.000001010 -0.000000578 0.000000132 8 7 -0.000000069 0.000000045 0.000000135 9 7 -0.000000355 -0.000002152 -0.000001054 10 6 0.000000874 -0.000000990 0.000000445 11 6 0.000000803 0.000000294 0.000000833 12 6 0.000000190 -0.000000110 0.000000403 13 6 0.000000251 0.000000442 0.000000161 14 6 -0.000000241 0.000000580 0.000000343 15 6 -0.000000548 0.000000952 -0.000000035 16 6 -0.000000638 0.000000590 -0.000000276 17 6 -0.000000138 0.000000300 0.000000007 18 6 -0.000000251 -0.000000190 -0.000000080 19 6 -0.000000697 -0.000001692 -0.000001155 20 6 -0.000000190 -0.000000465 -0.000000289 21 6 -0.000000133 -0.000000758 -0.000000279 22 6 0.000000106 -0.000001173 -0.000000497 23 6 -0.000000418 -0.000001288 -0.000000786 24 6 -0.000000461 -0.000001253 -0.000000586 25 6 -0.000000254 -0.000000783 -0.000000597 26 6 -0.000000239 0.000000546 0.000000216 27 6 -0.000000078 0.000000393 -0.000000052 28 6 -0.000000103 0.000000562 0.000000140 29 6 -0.000000123 0.000000972 0.000000290 30 6 0.000000204 0.000001153 0.000000586 31 6 0.000000010 0.000000985 0.000000575 32 1 0.000001049 -0.000001115 0.000000156 33 1 0.000000961 0.000000140 0.000000685 34 1 -0.000000255 -0.000000042 -0.000000372 35 1 -0.000000001 0.000000999 0.000000303 36 1 0.000000015 0.000000304 0.000000058 37 1 0.000000121 -0.000000475 -0.000000166 38 1 -0.000000006 -0.000001188 -0.000000540 39 1 -0.000000697 -0.000001396 -0.000000942 40 1 -0.000000601 -0.000000683 -0.000000548 41 1 -0.000000312 0.000000080 -0.000000196 42 1 -0.000000077 0.000001110 0.000000404 43 1 0.000000296 0.000001424 0.000000746 44 1 0.000000652 0.000000487 0.000000568 45 1 0.000000527 0.000000066 0.000000337 46 1 -0.000000772 0.000000503 -0.000000280 47 1 -0.000000779 0.000001054 -0.000000075 48 1 -0.000000665 0.000001029 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002152 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000097 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= -4.09D-12 DEPred=-8.12D-11 R= 5.04D-02 Trust test= 5.04D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.29419116D-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= 2.87415797D-03 Quartic linear search produced a step of -0.56434. Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 -0.00000 0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 -0.00000 2.70979 R33 2.64396 0.00000 -0.00000 0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 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1.56251 A2 1.86265 -0.00000 -0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 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0.00000 0.00000 0.00075 D83 0.00707 0.00000 0.00000 -0.00000 0.00000 0.00707 D84 3.14071 -0.00000 -0.00000 0.00000 0.00000 3.14071 D85 0.00657 -0.00000 -0.00000 0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D87 -3.11767 0.00000 0.00000 0.00000 0.00000 -3.11767 D88 0.01491 0.00000 0.00000 -0.00000 0.00000 0.01491 D89 3.13848 0.00000 -0.00000 -0.00000 -0.00000 3.13848 D90 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D91 0.00588 0.00000 0.00000 -0.00000 0.00000 0.00588 D92 -3.13222 0.00000 0.00000 -0.00000 0.00000 -3.13222 D93 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D94 0.00339 0.00000 0.00000 -0.00000 0.00000 0.00339 D95 -0.00352 0.00000 0.00000 -0.00000 0.00000 -0.00352 D96 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D97 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D98 -3.13388 0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D100 0.00429 0.00000 -0.00000 -0.00000 -0.00000 0.00429 D101 -3.12678 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D102 0.01496 0.00000 0.00000 -0.00000 0.00000 0.01496 D103 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 -0.00000 0.00000 0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D108 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 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 0.000025 0.000004 NO Predicted change in Energy=-1.678404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978131 7.926425 6.673791 2 9 0 -1.988849 10.819403 2.821672 3 9 0 2.368146 9.375474 -0.054394 4 8 0 1.084419 8.418275 4.470437 5 7 0 1.125783 11.197761 5.089104 6 7 0 2.143746 10.918693 5.934765 7 7 0 2.701435 12.623950 4.566406 8 7 0 -0.492432 7.381507 6.490011 9 7 0 3.769463 4.254659 11.989878 10 6 0 3.060365 11.797191 5.582691 11 6 0 1.479448 12.213726 4.284221 12 6 0 -0.101775 10.427968 5.116086 13 6 0 -0.055047 9.191349 4.179926 14 6 0 -1.351268 8.339415 4.374022 15 6 0 -1.369230 7.118141 3.444044 16 6 0 -1.478480 7.879645 5.803464 17 6 0 -2.193906 7.228558 8.034221 18 6 0 -0.874598 7.012626 7.765503 19 6 0 2.985450 4.722411 11.278446 20 6 0 0.120965 6.429657 8.682226 21 6 0 -0.114480 6.371215 10.060157 22 6 0 0.818233 5.809907 10.914100 23 6 0 2.013888 5.301707 10.397130 24 6 0 2.264375 5.361674 9.023632 25 6 0 1.322402 5.922158 8.177885 26 6 0 0.070073 9.649269 2.730205 27 6 0 1.179238 9.294621 1.966534 28 6 0 1.283829 9.733943 0.658678 29 6 0 0.321190 10.524499 0.058037 30 6 0 -0.790607 10.885540 0.808425 31 6 0 -0.892530 10.445722 2.114777 32 1 0 4.019159 11.848627 6.079450 33 1 0 0.823863 12.619190 3.527244 34 1 0 0.912127 7.972870 5.323130 35 1 0 -2.207680 8.975053 4.140853 36 1 0 -2.744178 7.002733 8.934822 37 1 0 -1.027554 6.781975 10.475303 38 1 0 0.628903 5.770715 11.980351 39 1 0 3.191608 4.967446 8.624420 40 1 0 1.511117 5.963264 7.112426 41 1 0 1.954121 8.677043 2.399298 42 1 0 0.441627 10.846927 -0.968928 43 1 0 -1.578960 11.502567 0.394468 44 1 0 -0.929812 11.080978 4.841721 45 1 0 -0.239750 10.104719 6.147103 46 1 0 -0.487250 6.499174 3.616936 47 1 0 -2.260345 6.514498 3.627478 48 1 0 -1.377471 7.428142 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918010 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647688 4.234244 4.799820 0.000000 5 N 5.482242 3.871089 5.596406 2.847806 0.000000 6 N 5.977747 5.174896 6.188853 3.085210 1.352505 7 N 7.665851 5.319704 5.658222 4.506845 2.188586 8 N 2.551354 5.245484 7.415392 2.764060 4.375495 9 N 9.341984 12.661359 13.162481 9.004840 10.139841 10 C 7.255120 5.837282 6.174189 4.069219 2.084599 11 C 6.630309 4.014009 5.260136 3.820493 1.343540 12 C 4.117959 2.996432 5.825986 2.421318 1.449209 13 C 4.045221 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994435 5.875230 2.438870 3.849319 15 C 3.697723 3.804026 5.594872 2.960444 5.057134 16 C 1.734535 4.218262 7.165789 2.938628 4.278129 17 C 1.718370 6.333000 9.531382 4.986321 5.953874 18 C 2.540022 6.338341 8.789153 4.083020 5.355369 19 C 8.187359 11.551363 12.266430 7.976360 9.148578 20 C 3.984786 7.620189 9.489794 4.756261 6.054338 21 C 4.699643 8.700304 10.839425 6.072296 7.038832 22 C 6.072252 9.922810 11.637154 6.956669 7.940664 23 C 6.758154 10.190900 11.222986 6.760370 7.982939 24 C 6.291547 9.291987 9.926324 5.609518 7.129994 25 C 4.977345 7.977243 8.988292 4.475758 6.116471 26 C 5.273671 2.369966 3.620786 2.360646 3.012765 27 C 6.427592 3.618425 2.346101 2.654525 3.657218 28 C 7.590323 4.070281 1.346371 4.037357 4.668663 29 C 7.836052 3.613990 2.350091 4.948532 5.139288 30 C 6.924171 2.343784 3.605895 4.797233 4.700451 31 C 5.610810 1.356928 4.059894 3.683476 3.672297 32 H 8.043568 6.911482 6.816625 4.792592 3.126666 33 H 6.810137 3.412977 5.072931 4.313373 2.133313 34 H 4.118319 4.772390 5.745002 0.977321 3.240423 35 H 2.847629 2.278103 6.220821 3.355077 4.117230 36 H 2.453610 7.246247 10.609984 6.049186 6.882180 37 H 4.423348 8.706491 11.363606 6.572392 7.290211 38 H 6.768852 10.780690 12.682836 7.975956 8.785727 39 H 7.115208 9.734188 9.768859 5.796900 7.455395 40 H 4.919324 7.364945 7.983795 3.631702 5.625146 41 H 6.569766 4.507229 2.584536 2.261185 3.778256 42 H 8.867650 4.502956 2.590950 5.991512 6.106627 43 H 7.360460 2.554612 4.506179 5.763677 5.426615 44 H 4.183694 2.295774 6.144690 3.359310 2.073718 45 H 3.538516 3.824737 6.766941 2.721897 2.044207 46 H 4.193553 4.642373 5.468551 2.623273 5.181300 47 H 3.433479 4.388079 6.569953 3.939847 5.961137 48 H 4.592866 3.471900 4.882115 3.367054 5.264919 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446282 6.433060 0.000000 9 N 9.149683 11.238045 7.628202 0.000000 10 C 1.317537 1.358380 5.739675 9.921928 0.000000 11 C 2.200613 1.319532 5.666053 11.312297 2.087780 12 C 2.439962 3.603120 3.364700 10.017247 3.477301 13 C 3.301193 4.419312 2.967040 9.999657 4.296971 14 C 4.615595 5.900733 2.476407 10.045316 5.734073 15 C 5.743596 6.938584 3.180574 10.374824 6.788861 16 C 4.730072 6.442859 1.300684 8.885558 5.999752 17 C 6.069600 8.068479 2.302822 7.749391 7.381719 18 C 5.264918 7.383033 1.381667 6.857042 6.568155 19 C 8.225406 10.371425 6.488110 1.157412 9.082937 20 C 5.638407 7.871980 2.467404 5.383559 6.859856 21 C 6.542018 8.786772 3.729542 4.825831 7.718067 22 C 7.256064 9.501098 4.874458 3.505118 8.324581 23 C 7.174963 9.385377 5.086530 2.591370 8.152622 24 C 6.358940 8.532206 4.254286 3.505622 7.340951 25 C 5.538191 7.736830 2.876150 4.827002 6.653688 26 C 4.022532 4.375435 4.426657 11.337056 4.657477 27 C 4.394855 4.490084 5.188095 11.514248 4.783105 28 C 5.475416 5.062814 6.534027 12.829537 5.626631 29 C 6.165471 5.513497 7.204906 13.912954 6.296397 30 C 5.906851 5.416534 6.681884 13.776346 6.201186 31 C 4.902548 4.865362 5.356506 12.553129 5.429389 32 H 2.098305 2.151006 6.362247 9.626207 1.081065 33 H 3.229542 2.145963 6.159866 12.257981 3.146822 34 H 3.250979 5.040516 1.919403 8.150766 4.394057 35 H 5.092226 6.131472 3.316626 10.936889 6.147817 36 H 6.944559 8.963026 3.345285 7.701480 8.241137 37 H 6.912747 9.107640 4.065508 5.629621 8.111790 38 H 8.083658 10.306735 5.830598 3.487353 9.119236 39 H 6.614348 8.679275 4.894441 3.488307 7.477617 40 H 5.132580 7.229371 2.532394 5.639946 6.226954 41 H 4.190523 4.564309 4.939430 10.715977 4.592722 42 H 7.110790 6.237344 8.277521 14.915198 7.119304 43 H 6.700324 6.081476 7.437696 14.683029 6.966190 44 H 3.266166 3.955062 4.073604 10.944312 4.121105 45 H 2.527587 4.182785 2.756324 9.188852 3.751504 46 H 5.641509 6.970085 3.005511 9.657308 6.672237 47 H 6.642027 7.926301 3.474380 10.554392 7.748526 48 H 6.090400 6.952461 4.187073 11.338858 6.994744 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976870 2.526381 1.506942 2.481670 17 C 7.239331 4.809235 4.825231 3.916771 4.664977 18 C 6.686724 4.391039 4.274910 3.672836 4.350954 19 C 10.358910 8.947570 8.922164 8.919692 9.277964 20 C 7.392116 5.362225 5.284755 4.937132 5.489376 21 C 8.368809 6.395408 6.521794 6.142929 6.775341 22 C 9.241288 7.469262 7.585900 7.340147 7.892922 23 C 9.242796 7.657937 7.619936 7.538552 7.942942 24 C 8.368318 6.821650 6.596030 6.599900 6.886223 25 C 7.400615 5.630738 5.344965 5.240326 5.575349 26 C 3.313267 2.515617 1.525463 2.537333 2.997960 27 C 3.739381 3.584013 2.536381 3.621032 3.662620 28 C 4.396834 4.719116 3.806072 4.763636 4.651817 29 C 4.696347 5.076620 4.348426 5.118538 5.091742 30 C 4.358713 4.386320 3.844262 4.417078 4.634068 31 C 3.668596 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464129 5.221923 6.638113 7.639215 33 H 1.080373 2.860538 3.598413 4.874905 5.922678 34 H 4.402959 2.664277 1.930553 2.481555 3.076705 35 H 4.909630 2.738042 2.163825 1.091717 2.153292 36 H 8.162203 5.770379 5.884769 4.952556 5.661488 37 H 8.609209 6.547636 6.810479 6.305239 7.047578 38 H 10.073044 8.327185 8.544890 8.268949 8.869985 39 H 8.618433 7.278192 6.937986 7.076283 7.229317 40 H 6.860613 5.149793 4.633892 4.619328 4.804911 41 H 4.035638 3.830585 2.733478 3.865116 3.816586 42 H 5.526371 6.123577 5.431235 6.168403 6.054532 43 H 4.998978 5.062659 4.689748 5.088637 5.344819 44 H 2.720010 1.089653 2.184922 2.812923 4.225005 45 H 3.297556 1.089277 2.176729 2.737807 4.183528 46 H 6.080236 4.222731 2.784163 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884075 4.244453 2.834368 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265683 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452100 2.418956 25 C 4.161078 3.753896 2.487164 3.717338 1.398343 26 C 3.869690 6.254440 5.761815 10.288137 6.767204 27 C 4.877259 7.243172 6.561538 10.529920 7.377566 28 C 6.126793 8.530547 7.910204 11.865515 8.754878 29 C 6.576016 8.989351 8.553840 12.909689 9.549056 30 C 5.870178 8.219178 7.962879 12.722582 9.092998 31 C 4.531500 6.861744 6.611895 11.479017 7.764492 32 H 6.786238 7.985509 7.083681 8.881501 7.164887 33 H 5.739795 7.647136 7.230571 11.274427 8.085681 34 H 2.440167 4.189445 3.174844 7.094359 3.780340 35 H 2.120360 4.267171 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644115 2.673000 3.401445 39 H 6.184531 5.870666 4.631904 2.673275 3.401507 40 H 3.784651 4.022172 2.686876 4.590108 2.148096 41 H 4.899687 7.145389 6.290317 9.774560 6.920000 42 H 7.639166 10.054616 9.629360 13.927630 10.618845 43 H 6.510983 8.775599 8.659552 13.611221 9.864639 44 H 3.387406 5.160536 5.010293 9.858604 6.122777 45 H 2.569727 3.956291 3.547293 8.105667 4.479179 46 H 2.769321 4.791354 4.198128 8.597399 5.102149 47 H 2.685117 4.464715 4.392229 9.448135 5.588230 48 H 3.436938 5.698731 5.407187 10.257767 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031680 9.070644 9.025599 7.925002 6.718400 27 C 8.702111 9.608980 9.365626 8.151578 7.069292 28 C 10.082213 10.990384 10.724512 9.489503 8.430283 29 C 10.838910 11.846035 11.706392 10.526757 9.387007 30 C 10.316531 11.422569 11.444983 10.360291 9.132848 31 C 8.963036 10.091857 10.173766 9.140342 7.882247 32 H 7.933161 8.371733 8.094791 7.336759 6.840977 33 H 9.088269 10.046493 10.107277 9.217206 8.168674 34 H 5.104766 5.995513 5.839046 4.726588 3.538838 35 H 6.797030 8.065431 8.393814 7.543031 6.170841 36 H 2.929250 4.246310 5.260326 5.271296 4.275239 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263456 9.056079 8.681116 7.414158 6.432770 42 H 11.915618 12.912000 12.743968 11.543901 10.425608 43 H 11.040879 12.198999 12.304977 11.266955 10.007020 44 H 7.076631 8.228830 8.539784 7.771849 6.543384 45 H 5.409873 6.502999 6.797833 6.086175 4.904917 46 H 6.455263 7.444997 7.325342 6.172334 4.940652 47 H 6.782671 7.941597 8.097414 7.135865 5.821782 48 H 7.837335 8.942428 8.944953 7.838040 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625825 5.612859 6.429517 7.189277 7.200354 33 H 3.166054 3.689833 4.094495 4.083601 3.606110 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762726 4.037450 4.989198 5.046320 4.094280 36 H 7.308997 8.318833 9.600985 10.029787 9.215799 37 H 8.331429 9.142345 10.508223 11.151010 10.504472 38 H 10.045927 10.630019 12.013175 12.838797 12.368846 39 H 8.148940 8.191552 9.476928 10.606746 10.581666 40 H 5.904837 6.139079 7.478004 8.484409 8.322689 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988216 4.920626 4.975772 4.040427 45 H 3.461014 4.488535 5.708028 6.129241 5.423524 46 H 3.319638 3.649046 4.727763 5.433469 5.217276 47 H 4.007834 4.724251 5.633806 5.956957 5.404923 48 H 2.671942 3.194761 3.927316 4.236438 3.850214 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434558 5.024656 4.982097 0.000000 35 H 2.827980 7.126648 4.779801 3.483582 0.000000 36 H 7.861029 8.796509 8.574230 5.230110 5.211527 37 H 9.129056 8.394272 9.261553 5.632538 6.806434 38 H 11.022703 9.124444 10.880929 7.017712 8.931501 39 H 9.437538 7.383249 9.494030 5.012696 8.081807 40 H 7.130668 6.480340 7.591258 2.756607 5.632989 41 H 3.363420 5.278907 4.253265 3.182830 4.521328 42 H 3.383811 7.967545 4.847946 6.933366 6.052487 43 H 2.132504 7.986096 4.103010 6.554082 4.562786 44 H 2.800207 5.158835 2.677559 3.644836 2.561071 45 H 4.099031 4.602619 3.783847 2.559401 3.028851 46 H 4.242166 7.415413 6.259525 2.653513 3.060121 47 H 4.428736 8.596352 6.840296 3.881580 2.514092 48 H 3.069374 7.887889 5.750519 3.754529 2.473941 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814961 10.099481 7.351505 5.456595 42 H 11.091052 12.233264 13.909953 11.582876 9.502749 43 H 9.723368 11.145011 13.113408 11.541154 9.239232 44 H 6.056194 7.087188 9.032636 8.286748 6.107800 45 H 4.864757 5.513128 7.318806 6.656042 4.598807 46 H 5.798896 6.885427 8.468952 6.399616 4.061911 47 H 5.351670 6.963048 8.869693 7.555567 5.164557 48 H 6.691891 8.110850 9.929638 8.105689 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514110 0.000000 45 H 4.571364 7.187005 6.069619 1.770110 0.000000 46 H 3.490852 6.387168 6.050626 4.763285 4.411684 47 H 4.893541 6.870046 5.983098 4.908915 4.829183 48 H 3.557985 5.131483 4.544767 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4489928660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3043 2478. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000244 0.000000646 0.000000269 2 9 0.000000267 0.000001154 0.000000700 3 9 -0.000000379 0.000000405 -0.000000075 4 8 -0.000000137 -0.000000058 -0.000000058 5 7 0.000000565 0.000000021 0.000000506 6 7 0.000000667 -0.000000572 0.000000126 7 7 0.000001066 -0.000000473 0.000000516 8 7 -0.000000353 -0.000000029 -0.000000111 9 7 -0.000000379 -0.000002177 -0.000001058 10 6 0.000001041 -0.000000785 0.000000286 11 6 0.000000971 -0.000000371 0.000000439 12 6 0.000000588 0.000000195 0.000000362 13 6 0.000000031 0.000000372 0.000000126 14 6 -0.000000191 0.000000700 0.000000056 15 6 -0.000000669 0.000000812 -0.000000064 16 6 0.000000138 0.000000356 0.000000276 17 6 -0.000000126 0.000000353 0.000000175 18 6 -0.000000020 0.000000032 -0.000000516 19 6 -0.000000732 -0.000001599 -0.000001261 20 6 -0.000000248 -0.000000515 -0.000000270 21 6 -0.000000171 -0.000000848 -0.000000300 22 6 -0.000000020 -0.000001184 -0.000000576 23 6 -0.000000230 -0.000001417 -0.000000625 24 6 -0.000000490 -0.000001176 -0.000000610 25 6 -0.000000332 -0.000000611 -0.000000603 26 6 0.000000019 0.000000571 0.000000245 27 6 -0.000000206 0.000000411 0.000000037 28 6 -0.000000223 0.000000581 0.000000114 29 6 -0.000000052 0.000000962 0.000000385 30 6 0.000000152 0.000001127 0.000000526 31 6 0.000000313 0.000000854 0.000000420 32 1 0.000001016 -0.000001150 0.000000172 33 1 0.000000926 0.000000218 0.000000667 34 1 -0.000000135 -0.000000123 -0.000000172 35 1 -0.000000015 0.000000991 0.000000417 36 1 -0.000000044 0.000000269 0.000000102 37 1 0.000000042 -0.000000541 -0.000000167 38 1 -0.000000084 -0.000001281 -0.000000547 39 1 -0.000000636 -0.000001296 -0.000000953 40 1 -0.000000532 -0.000000570 -0.000000572 41 1 -0.000000288 0.000000085 -0.000000148 42 1 -0.000000067 0.000001104 0.000000406 43 1 0.000000269 0.000001436 0.000000745 44 1 0.000000665 0.000000467 0.000000623 45 1 0.000000509 0.000000013 0.000000326 46 1 -0.000000792 0.000000575 -0.000000289 47 1 -0.000000778 0.000001044 -0.000000046 48 1 -0.000000673 0.000001022 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002177 RMS 0.000000627 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 0.000000092 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= -1.82D-12 DEPred=-1.68D-11 R= 1.08D-01 Trust test= 1.08D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.33743213D-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= 2.87415800D-03 Quartic linear search produced a step of -0.41241. Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18719 0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 -0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R35 2.61455 0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 -0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 0.00000 2.11331 A5 2.25984 0.00000 -0.00000 0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 -0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 -0.00000 0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 -0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86991 0.00000 -0.00000 0.00000 -0.00000 1.86991 A24 1.91181 0.00000 -0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 -0.00000 0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 -0.00000 0.00000 -0.00000 1.89022 A33 1.92388 0.00000 -0.00000 0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 -0.00000 0.00000 1.89592 A37 1.89561 -0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 -0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 -0.00000 -0.00000 -0.00000 -0.00000 2.14208 A41 2.15741 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10937 0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 -0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 -0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A53 2.07745 0.00000 -0.00000 0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 -0.00000 0.00000 0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 0.00000 -0.00000 0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 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 0.000013 0.000004 NO Predicted change in Energy=-3.167244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.926419 6.673790 2 9 0 -1.988848 10.819407 2.821674 3 9 0 2.368141 9.375469 -0.054396 4 8 0 1.084417 8.418273 4.470435 5 7 0 1.125788 11.197757 5.089102 6 7 0 2.143752 10.918688 5.934763 7 7 0 2.701444 12.623941 4.566401 8 7 0 -0.492433 7.381511 6.490012 9 7 0 3.769465 4.254667 11.989880 10 6 0 3.060373 11.797182 5.582686 11 6 0 1.479456 12.213720 4.284218 12 6 0 -0.101771 10.427968 5.116086 13 6 0 -0.055048 9.191349 4.179926 14 6 0 -1.351270 8.339418 4.374024 15 6 0 -1.369237 7.118144 3.444045 16 6 0 -1.478481 7.879646 5.803465 17 6 0 -2.193908 7.228552 8.034220 18 6 0 -0.874599 7.012626 7.765503 19 6 0 2.985452 4.722418 11.278448 20 6 0 0.120964 6.429658 8.682227 21 6 0 -0.114490 6.371196 10.060155 22 6 0 0.818223 5.809889 10.914099 23 6 0 2.013889 5.301712 10.397131 24 6 0 2.264386 5.361700 9.023637 25 6 0 1.322412 5.922182 8.177890 26 6 0 0.070072 9.649269 2.730205 27 6 0 1.179235 9.294618 1.966533 28 6 0 1.283826 9.733940 0.658677 29 6 0 0.321188 10.524498 0.058037 30 6 0 -0.790607 10.885542 0.808426 31 6 0 -0.892530 10.445724 2.114778 32 1 0 4.019168 11.848615 6.079445 33 1 0 0.823872 12.619186 3.527241 34 1 0 0.912126 7.972869 5.323129 35 1 0 -2.207681 8.975058 4.140857 36 1 0 -2.744182 7.002723 8.934819 37 1 0 -1.027574 6.781937 10.475300 38 1 0 0.628885 5.770681 11.980347 39 1 0 3.191629 4.967490 8.624427 40 1 0 1.511136 5.963305 7.112433 41 1 0 1.954117 8.677039 2.399296 42 1 0 0.441624 10.846925 -0.968928 43 1 0 -1.578960 11.502570 0.394469 44 1 0 -0.929807 11.080980 4.841722 45 1 0 -0.239746 10.104719 6.147104 46 1 0 -0.487262 6.499173 3.616939 47 1 0 -2.260356 6.514507 3.627476 48 1 0 -1.377475 7.428146 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918015 0.000000 3 F 8.714981 5.416649 0.000000 4 O 4.647689 4.234244 4.799820 0.000000 5 N 5.482250 3.871091 5.596405 2.847805 0.000000 6 N 5.977755 5.174897 6.188853 3.085210 1.352505 7 N 7.665860 5.319705 5.658218 4.506842 2.188586 8 N 2.551354 5.245484 7.415392 2.764060 4.375492 9 N 9.341984 12.661358 13.162481 9.004840 10.139835 10 C 7.255128 5.837283 6.174186 4.069217 2.084599 11 C 6.630318 4.014010 5.260133 3.820491 1.343540 12 C 4.117967 2.996433 5.825985 2.421318 1.449209 13 C 4.045224 2.869670 4.882134 1.407275 2.499330 14 C 2.847135 2.994436 5.875230 2.438870 3.849319 15 C 3.697717 3.804026 5.594873 2.960445 5.057135 16 C 1.734535 4.218264 7.165789 2.938628 4.278130 17 C 1.718370 6.333003 9.531383 4.986323 5.953881 18 C 2.540023 6.338343 8.789153 4.083021 5.355371 19 C 8.187359 11.551362 12.266430 7.976360 9.148572 20 C 3.984786 7.620190 9.489794 4.756262 6.054336 21 C 4.699643 8.700311 10.839431 6.072304 7.038846 22 C 6.072252 9.922816 11.637160 6.956675 7.940674 23 C 6.758154 10.190899 11.222986 6.760370 7.982935 24 C 6.291548 9.291981 9.926318 5.609511 7.129974 25 C 4.977346 7.977237 8.988285 4.475749 6.116450 26 C 5.273674 2.369966 3.620786 2.360646 3.012765 27 C 6.427594 3.618425 2.346101 2.654524 3.657217 28 C 7.590325 4.070281 1.346371 4.037356 4.668662 29 C 7.836053 3.613990 2.350091 4.948531 5.139288 30 C 6.924174 2.343784 3.605895 4.797233 4.700452 31 C 5.610814 1.356928 4.059894 3.683476 3.672298 32 H 8.043576 6.911483 6.816623 4.792590 3.126666 33 H 6.810145 3.412978 5.072927 4.313371 2.133313 34 H 4.118321 4.772391 5.745002 0.977321 3.240420 35 H 2.847629 2.278104 6.220822 3.355078 4.117230 36 H 2.453610 7.246251 10.609984 6.049188 6.882189 37 H 4.423347 8.706504 11.363617 6.572405 7.290237 38 H 6.768850 10.780699 12.682845 7.975966 8.785746 39 H 7.115210 9.734178 9.768847 5.796886 7.455363 40 H 4.919326 7.364933 7.983781 3.631681 5.625109 41 H 6.569766 4.507229 2.584536 2.261184 3.778254 42 H 8.867652 4.502956 2.590950 5.991511 6.106628 43 H 7.360463 2.554612 4.506179 5.763676 5.426616 44 H 4.183704 2.295775 6.144689 3.359310 2.073718 45 H 3.538526 3.824738 6.766940 2.721897 2.044207 46 H 4.193544 4.642374 5.468556 2.623276 5.181303 47 H 3.433472 4.388075 6.569953 3.939850 5.961138 48 H 4.592863 3.471900 4.882112 3.367052 5.264917 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446279 6.433056 0.000000 9 N 9.149675 11.238036 7.628202 0.000000 10 C 1.317537 1.358380 5.739671 9.921919 0.000000 11 C 2.200613 1.319532 5.666050 11.312290 2.087780 12 C 2.439962 3.603120 3.364698 10.017243 3.477301 13 C 3.301193 4.419310 2.967039 9.999656 4.296970 14 C 4.615595 5.900732 2.476408 10.045316 5.734073 15 C 5.743596 6.938583 3.180577 10.374829 6.788861 16 C 4.730072 6.442859 1.300684 8.885558 5.999752 17 C 6.069606 8.068486 2.302822 7.749391 7.381725 18 C 5.264919 7.383034 1.381667 6.857042 6.568156 19 C 8.225399 10.371417 6.488110 1.157412 9.082929 20 C 5.638406 7.871978 2.467404 5.383559 6.859853 21 C 6.542034 8.786788 3.729543 4.825830 7.718083 22 C 7.256076 9.501110 4.874459 3.505118 8.324594 23 C 7.174958 9.385371 5.086530 2.591370 8.152616 24 C 6.358915 8.532181 4.254285 3.505622 7.340924 25 C 5.538166 7.736805 2.876149 4.827002 6.653661 26 C 4.022532 4.375433 4.426657 11.337055 4.657476 27 C 4.394855 4.490081 5.188095 11.514248 4.783103 28 C 5.475416 5.062811 6.534026 12.829537 5.626629 29 C 6.165471 5.513495 7.204905 13.912954 6.296397 30 C 5.906852 5.416534 6.681884 13.776345 6.201186 31 C 4.902549 4.865361 5.356506 12.553128 5.429389 32 H 2.098305 2.151006 6.362243 9.626196 1.081065 33 H 3.229542 2.145963 6.159863 12.257975 3.146821 34 H 3.250976 5.040513 1.919403 8.150765 4.394053 35 H 5.092226 6.131472 3.316625 10.936889 6.147817 36 H 6.944567 8.963036 3.345285 7.701480 8.241146 37 H 6.912777 9.107671 4.065511 5.629621 8.111822 38 H 8.083680 10.306758 5.830600 3.487353 9.119260 39 H 6.614310 8.679233 4.894438 3.488307 7.477573 40 H 5.132537 7.229328 2.532391 5.639946 6.226908 41 H 4.190522 4.564305 4.939429 10.715977 4.592719 42 H 7.110790 6.237343 8.277521 14.915197 7.119304 43 H 6.700325 6.081477 7.437696 14.683028 6.966191 44 H 3.266166 3.955062 4.073602 10.944308 4.121105 45 H 2.527586 4.182786 2.756321 9.188848 3.751504 46 H 5.641512 6.970087 3.005511 9.657312 6.672240 47 H 6.642029 7.926300 3.474386 10.554403 7.748526 48 H 6.090398 6.952456 4.187075 11.338861 6.994741 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462755 2.976871 2.526382 1.506942 2.481670 17 C 7.239338 4.809242 4.825233 3.916771 4.664974 18 C 6.686726 4.391040 4.274911 3.672836 4.350955 19 C 10.358904 8.947567 8.922163 8.919693 9.277968 20 C 7.392115 5.362225 5.284755 4.937132 5.489378 21 C 8.368823 6.395419 6.521801 6.142932 6.775341 22 C 9.241299 7.469270 7.585905 7.340150 7.892922 23 C 9.242791 7.657935 7.619936 7.538553 7.942946 24 C 8.368296 6.821636 6.596023 6.599899 6.886230 25 C 7.400594 5.630723 5.344957 5.240324 5.575356 26 C 3.313266 2.515617 1.525463 2.537334 2.997961 27 C 3.739379 3.584012 2.536381 3.621032 3.662621 28 C 4.396832 4.719116 3.806072 4.763636 4.651818 29 C 4.696345 5.076620 4.348426 5.118538 5.091742 30 C 4.358713 4.386320 3.844262 4.417078 4.634068 31 C 3.668596 3.103782 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221923 6.638112 7.639215 33 H 1.080374 2.860538 3.598411 4.874904 5.922677 34 H 4.402955 2.664275 1.930553 2.481556 3.076708 35 H 4.909629 2.738042 2.163825 1.091717 2.153292 36 H 8.162211 5.770386 5.884771 4.952556 5.661484 37 H 8.609237 6.547658 6.810492 6.305243 7.047575 38 H 10.073064 8.327200 8.544899 8.268952 8.869984 39 H 8.618399 7.278170 6.937974 7.076281 7.229327 40 H 6.860575 5.149766 4.633875 4.619325 4.804922 41 H 4.035635 3.830584 2.733478 3.865116 3.816587 42 H 5.526370 6.123578 5.431235 6.168403 6.054532 43 H 4.998979 5.062660 4.689748 5.088637 5.344818 44 H 2.720010 1.089653 2.184922 2.812923 4.225005 45 H 3.297557 1.089277 2.176729 2.737807 4.183528 46 H 6.080238 4.222733 2.784165 2.169376 1.091283 47 H 6.848250 4.710692 3.511989 2.171192 1.091842 48 H 5.884072 4.244452 2.834366 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717553 3.027120 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933606 3.763201 2.452099 2.418956 25 C 4.161077 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254442 5.761815 10.288137 6.767204 27 C 4.877259 7.243173 6.561538 10.529920 7.377567 28 C 6.126793 8.530548 7.910204 11.865514 8.754878 29 C 6.576017 8.989353 8.553841 12.909689 9.549056 30 C 5.870178 8.219180 7.962880 12.722582 9.092998 31 C 4.531501 6.861747 6.611897 11.479016 7.764492 32 H 6.786238 7.985515 7.083681 8.881492 7.164884 33 H 5.739796 7.647142 7.230573 11.274422 8.085680 34 H 2.440167 4.189447 3.174845 7.094359 3.780341 35 H 2.120360 4.267171 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205162 6.597051 2.932792 37 H 4.820199 2.742020 2.723897 4.581598 2.158321 38 H 6.858761 5.066110 4.644114 2.672999 3.401445 39 H 6.184529 5.870669 4.631904 2.673274 3.401507 40 H 3.784649 4.022175 2.686877 4.590108 2.148096 41 H 4.899687 7.145390 6.290317 9.774560 6.919999 42 H 7.639166 10.054617 9.629361 13.927630 10.618845 43 H 6.510984 8.775601 8.659553 13.611220 9.864640 44 H 3.387408 5.160542 5.010294 9.858601 6.122777 45 H 2.569728 3.956299 3.547294 8.105662 4.479178 46 H 2.769318 4.791347 4.198125 8.597402 5.102148 47 H 2.685118 4.464713 4.392233 9.448145 5.588237 48 H 3.436938 5.698729 5.407187 10.257769 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031687 9.070650 9.025599 7.924995 6.718393 27 C 8.702118 9.608986 9.365626 8.151572 7.069284 28 C 10.082219 10.990389 10.724511 9.489496 8.430276 29 C 10.838916 11.846040 11.706392 10.526751 9.387000 30 C 10.316538 11.422575 11.444983 10.360285 9.132841 31 C 8.963043 10.091862 10.173766 9.140336 7.882241 32 H 7.933178 8.371747 8.094783 7.336729 6.840948 33 H 9.088282 10.046503 10.107273 9.217187 8.168655 34 H 5.104773 5.995518 5.839046 4.726581 3.538829 35 H 6.797032 8.065432 8.393813 7.543029 6.170838 36 H 2.929246 4.246307 5.260326 5.271299 4.275242 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263462 9.056085 8.681116 7.414151 6.432762 42 H 11.915624 12.912006 12.743968 11.543895 10.425601 43 H 11.040886 12.199005 12.304977 11.266948 10.007014 44 H 7.076641 8.228838 8.539781 7.771836 6.543371 45 H 5.409885 6.503008 6.797830 6.086161 4.904900 46 H 6.455259 7.444995 7.325345 6.172341 4.940659 47 H 6.782671 7.941599 8.097424 7.135881 5.821798 48 H 7.837334 8.942428 8.944955 7.838044 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612858 6.429516 7.189277 7.200354 33 H 3.166052 3.689829 4.094491 4.083599 3.606109 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037450 4.989199 5.046322 4.094282 36 H 7.308999 8.318834 9.600986 10.029789 9.215802 37 H 8.331441 9.142357 10.508234 11.151022 10.504484 38 H 10.045937 10.630028 12.013184 12.838806 12.368856 39 H 8.148928 8.191540 9.476916 10.606734 10.581655 40 H 5.904822 6.139063 7.477990 8.484395 8.322676 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920626 4.975772 4.040427 45 H 3.461014 4.488535 5.708028 6.129241 5.423524 46 H 3.319642 3.649051 4.727768 5.433473 5.217279 47 H 4.007833 4.724250 5.633804 5.956954 5.404919 48 H 2.671940 3.194758 3.927313 4.236436 3.850213 31 32 33 34 35 31 C 0.000000 32 H 6.466179 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434559 5.024652 4.982094 0.000000 35 H 2.827981 7.126648 4.779801 3.483583 0.000000 36 H 7.861032 8.796518 8.574238 5.230112 5.211527 37 H 9.129068 8.394306 9.261579 5.632550 6.806438 38 H 11.022712 9.124470 10.880949 7.017721 8.931503 39 H 9.437527 7.383200 9.493999 5.012684 8.081804 40 H 7.130655 6.480291 7.591224 2.756586 5.632985 41 H 3.363420 5.278904 4.253262 3.182829 4.521329 42 H 3.383811 7.967545 4.847944 6.933366 6.052488 43 H 2.132504 7.986097 4.103010 6.554082 4.562787 44 H 2.800208 5.158835 2.677560 3.644835 2.561071 45 H 4.099032 4.602619 3.783848 2.559400 3.028850 46 H 4.242169 7.415416 6.259527 2.653517 3.060122 47 H 4.428732 8.596353 6.840293 3.881585 2.514090 48 H 3.069373 7.887885 5.750515 3.754529 2.473943 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814972 10.099490 7.351493 5.456578 42 H 11.091053 12.233275 13.909962 11.582864 9.502736 43 H 9.723371 11.145023 13.113417 11.541143 9.239220 44 H 6.056202 7.087209 9.032650 8.286727 6.107776 45 H 4.864765 5.513151 7.318821 6.656019 4.598778 46 H 5.798888 6.885420 8.468948 6.399627 4.061924 47 H 5.351666 6.963042 8.869692 7.555588 5.164581 48 H 6.691888 8.110848 9.929637 8.105695 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514111 0.000000 45 H 4.571364 7.187005 6.069620 1.770110 0.000000 46 H 3.490858 6.387172 6.050628 4.763287 4.411685 47 H 4.893542 6.870042 5.983094 4.908914 4.829184 48 H 3.557982 5.131481 4.544766 4.417727 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490530299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000006 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1399 612. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000097 0.000000645 0.000000230 2 9 0.000000430 0.000001077 0.000000654 3 9 -0.000000373 0.000000397 -0.000000085 4 8 -0.000000123 -0.000000119 -0.000000045 5 7 0.000000644 0.000000114 0.000000476 6 7 0.000000880 -0.000000665 0.000000180 7 7 0.000000911 -0.000000405 0.000000511 8 7 -0.000000139 -0.000000059 -0.000000147 9 7 -0.000000446 -0.000002140 -0.000001114 10 6 0.000000945 -0.000000901 0.000000364 11 6 0.000001053 -0.000000231 0.000000301 12 6 0.000000393 0.000000082 0.000000353 13 6 0.000000086 0.000000388 0.000000176 14 6 -0.000000191 0.000000598 0.000000191 15 6 -0.000000654 0.000000871 -0.000000036 16 6 -0.000000441 0.000000549 -0.000000077 17 6 -0.000000063 0.000000403 0.000000061 18 6 -0.000000232 -0.000000138 0.000000031 19 6 -0.000000455 -0.000001756 -0.000001005 20 6 -0.000000237 -0.000000475 -0.000000338 21 6 -0.000000165 -0.000000755 -0.000000343 22 6 -0.000000093 -0.000001070 -0.000000506 23 6 -0.000000358 -0.000001351 -0.000000744 24 6 -0.000000505 -0.000001229 -0.000000789 25 6 -0.000000318 -0.000000704 -0.000000568 26 6 -0.000000036 0.000000560 0.000000248 27 6 -0.000000111 0.000000384 -0.000000006 28 6 -0.000000155 0.000000550 0.000000133 29 6 -0.000000081 0.000000987 0.000000331 30 6 0.000000172 0.000001143 0.000000523 31 6 0.000000034 0.000000955 0.000000551 32 1 0.000001016 -0.000001131 0.000000174 33 1 0.000000937 0.000000200 0.000000703 34 1 -0.000000142 -0.000000090 -0.000000201 35 1 0.000000018 0.000001013 0.000000384 36 1 -0.000000010 0.000000274 0.000000076 37 1 0.000000097 -0.000000472 -0.000000154 38 1 -0.000000034 -0.000001194 -0.000000515 39 1 -0.000000672 -0.000001400 -0.000000960 40 1 -0.000000565 -0.000000669 -0.000000596 41 1 -0.000000299 0.000000084 -0.000000160 42 1 -0.000000066 0.000001109 0.000000399 43 1 0.000000276 0.000001435 0.000000750 44 1 0.000000659 0.000000477 0.000000603 45 1 0.000000518 0.000000028 0.000000341 46 1 -0.000000766 0.000000559 -0.000000317 47 1 -0.000000751 0.000001050 -0.000000032 48 1 -0.000000683 0.000001022 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000060 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= -2.73D-11 DEPred=-3.17D-11 R= 8.61D-01 Trust test= 8.61D-01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-6.89250216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 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 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.011781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926430 6.673792 2 9 0 -1.988850 10.819400 2.821671 3 9 0 2.368150 9.375479 -0.054392 4 8 0 1.084418 8.418272 4.470436 5 7 0 1.125781 11.197757 5.089106 6 7 0 2.143744 10.918688 5.934769 7 7 0 2.701434 12.623946 4.566412 8 7 0 -0.492435 7.381501 6.490007 9 7 0 3.769467 4.254665 11.989876 10 6 0 3.060363 11.797186 5.582697 11 6 0 1.479448 12.213721 4.284223 12 6 0 -0.101777 10.427963 5.116086 13 6 0 -0.055049 9.191346 4.179925 14 6 0 -1.351270 8.339413 4.374020 15 6 0 -1.369234 7.118139 3.444040 16 6 0 -1.478482 7.879642 5.803461 17 6 0 -2.193904 7.228565 8.034223 18 6 0 -0.874598 7.012627 7.765502 19 6 0 2.985453 4.722416 11.278444 20 6 0 0.120965 6.429658 8.682225 21 6 0 -0.114479 6.371216 10.060156 22 6 0 0.818235 5.809910 10.914099 23 6 0 2.013890 5.301710 10.397128 24 6 0 2.264376 5.361677 9.023630 25 6 0 1.322402 5.922160 8.177884 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179239 9.294621 1.966534 28 6 0 1.283832 9.733946 0.658679 29 6 0 0.321193 10.524502 0.058039 30 6 0 -0.790605 10.885541 0.808426 31 6 0 -0.892529 10.445720 2.114777 32 1 0 4.019156 11.848622 6.079458 33 1 0 0.823865 12.619185 3.527245 34 1 0 0.912125 7.972865 5.323128 35 1 0 -2.207681 8.975052 4.140852 36 1 0 -2.744175 7.002746 8.934826 37 1 0 -1.027553 6.781976 10.475303 38 1 0 0.628906 5.770719 11.980350 39 1 0 3.191609 4.967449 8.624418 40 1 0 1.511117 5.963266 7.112425 41 1 0 1.954122 8.677043 2.399298 42 1 0 0.441631 10.846931 -0.968925 43 1 0 -1.578959 11.502568 0.394468 44 1 0 -0.929813 11.080974 4.841721 45 1 0 -0.239752 10.104714 6.147103 46 1 0 -0.487255 6.499172 3.616930 47 1 0 -2.260349 6.514497 3.627475 48 1 0 -1.377477 7.428142 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918007 0.000000 3 F 8.714982 5.416650 0.000000 4 O 4.647686 4.234243 4.799820 0.000000 5 N 5.482235 3.871091 5.596405 2.847806 0.000000 6 N 5.977739 5.174897 6.188852 3.085211 1.352506 7 N 7.665844 5.319706 5.658219 4.506845 2.188586 8 N 2.551354 5.245484 7.415393 2.764060 4.375494 9 N 9.341984 12.661356 13.162477 9.004837 10.139833 10 C 7.255112 5.837283 6.174187 4.069219 2.084599 11 C 6.630302 4.014010 5.260132 3.820492 1.343540 12 C 4.117952 2.996432 5.825985 2.421318 1.449209 13 C 4.045219 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875232 2.438870 3.849319 15 C 3.697726 3.804024 5.594876 2.960446 5.057135 16 C 1.734535 4.218261 7.165790 2.938628 4.278128 17 C 1.718370 6.332996 9.531383 4.986319 5.953865 18 C 2.540022 6.338339 8.789153 4.083019 5.355364 19 C 8.187359 11.551360 12.266426 7.976356 9.148569 20 C 3.984786 7.620187 9.489793 4.756259 6.054331 21 C 4.699643 8.700303 10.839424 6.072294 7.038826 22 C 6.072252 9.922808 11.637152 6.956666 7.940656 23 C 6.758154 10.190897 11.222983 6.760367 7.982932 24 C 6.291547 9.291984 9.926321 5.609515 7.129987 25 C 4.977345 7.977240 8.988290 4.475755 6.116463 26 C 5.273670 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654525 3.657217 28 C 7.590324 4.070281 1.346371 4.037357 4.668662 29 C 7.836052 3.613990 2.350091 4.948532 5.139287 30 C 6.924170 2.343784 3.605895 4.797233 4.700451 31 C 5.610809 1.356928 4.059894 3.683476 3.672297 32 H 8.043560 6.911484 6.816625 4.792593 3.126666 33 H 6.810131 3.412979 5.072925 4.313371 2.133313 34 H 4.118318 4.772390 5.745002 0.977321 3.240423 35 H 2.847628 2.278102 6.220823 3.355078 4.117229 36 H 2.453610 7.246243 10.609984 6.049184 6.882168 37 H 4.423348 8.706490 11.363605 6.572391 7.290205 38 H 6.768851 10.780687 12.682833 7.975953 8.785719 39 H 7.115209 9.734185 9.768856 5.796896 7.455388 40 H 4.919324 7.364942 7.983793 3.631698 5.625139 41 H 6.569766 4.507229 2.584536 2.261185 3.778255 42 H 8.867651 4.502956 2.590950 5.991512 6.106626 43 H 7.360459 2.554612 4.506179 5.763676 5.426615 44 H 4.183687 2.295775 6.144688 3.359310 2.073718 45 H 3.538508 3.824737 6.766940 2.721898 2.044207 46 H 4.193559 4.642370 5.468553 2.623275 5.181301 47 H 3.433484 4.388078 6.569959 3.939848 5.961138 48 H 4.592868 3.471897 4.882122 3.367058 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446281 6.433059 0.000000 9 N 9.149672 11.238032 7.628202 0.000000 10 C 1.317537 1.358380 5.739674 9.921915 0.000000 11 C 2.200613 1.319532 5.666052 11.312287 2.087780 12 C 2.439962 3.603120 3.364700 10.017241 3.477301 13 C 3.301193 4.419312 2.967040 9.999653 4.296971 14 C 4.615595 5.900733 2.476407 10.045315 5.734073 15 C 5.743597 6.938585 3.180574 10.374827 6.788863 16 C 4.730070 6.442858 1.300684 8.885558 5.999750 17 C 6.069589 8.068469 2.302822 7.749391 7.381707 18 C 5.264910 7.383026 1.381667 6.857042 6.568147 19 C 8.225396 10.371414 6.488109 1.157412 9.082925 20 C 5.638399 7.871972 2.467404 5.383559 6.859847 21 C 6.542009 8.786764 3.729542 4.825831 7.718057 22 C 7.256054 9.501087 4.874458 3.505118 8.324570 23 C 7.174954 9.385367 5.086530 2.591370 8.152611 24 C 6.358931 8.532196 4.254285 3.505622 7.340940 25 C 5.538182 7.736821 2.876150 4.827002 6.653678 26 C 4.022533 4.375435 4.426657 11.337052 4.657478 27 C 4.394855 4.490083 5.188095 11.514244 4.783104 28 C 5.475416 5.062813 6.534027 12.829533 5.626630 29 C 6.165471 5.513496 7.204906 13.912950 6.296397 30 C 5.906851 5.416535 6.681884 13.776342 6.201186 31 C 4.902549 4.865363 5.356506 12.553125 5.429391 32 H 2.098305 2.151006 6.362246 9.626192 1.081065 33 H 3.229542 2.145963 6.159865 12.257972 3.146822 34 H 3.250979 5.040516 1.919403 8.150763 4.394057 35 H 5.092225 6.131472 3.316625 10.936888 6.147816 36 H 6.944544 8.963013 3.345285 7.701481 8.241122 37 H 6.912739 9.107632 4.065509 5.629621 8.111781 38 H 8.083648 10.306724 5.830599 3.487353 9.119224 39 H 6.614340 8.679265 4.894440 3.488307 7.477607 40 H 5.132572 7.229363 2.532393 5.639946 6.226946 41 H 4.190522 4.564307 4.939430 10.715973 4.592721 42 H 7.110790 6.237343 8.277521 14.915193 7.119304 43 H 6.700325 6.081477 7.437696 14.683025 6.966191 44 H 3.266166 3.955062 4.073604 10.944306 4.121105 45 H 2.527586 4.182785 2.756323 9.188847 3.751503 46 H 5.641511 6.970087 3.005512 9.657313 6.672240 47 H 6.642028 7.926302 3.474379 10.554395 7.748527 48 H 6.090403 6.952463 4.187074 11.338862 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481671 17 C 7.239322 4.809228 4.825228 3.916771 4.664981 18 C 6.686719 4.391034 4.274908 3.672836 4.350957 19 C 10.358901 8.947565 8.922161 8.919691 9.277967 20 C 7.392109 5.362221 5.284752 4.937132 5.489379 21 C 8.368803 6.395403 6.521792 6.142930 6.775344 22 C 9.241280 7.469257 7.585897 7.340148 7.892925 23 C 9.242788 7.657932 7.619934 7.538552 7.942945 24 C 8.368309 6.821645 6.596027 6.599900 6.886226 25 C 7.400607 5.630733 5.344962 5.240325 5.575352 26 C 3.313266 2.515617 1.525463 2.537334 2.997962 27 C 3.739378 3.584012 2.536381 3.621034 3.662624 28 C 4.396830 4.719115 3.806072 4.763637 4.651821 29 C 4.696344 5.076619 4.348426 5.118539 5.091744 30 C 4.358712 4.386319 3.844262 4.417078 4.634069 31 C 3.668596 3.103781 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221924 6.638113 7.639218 33 H 1.080373 2.860539 3.598411 4.874905 5.922678 34 H 4.402958 2.664277 1.930553 2.481556 3.076707 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162191 5.770369 5.884765 4.952556 5.661494 37 H 8.609203 6.547633 6.810478 6.305240 7.047582 38 H 10.073036 8.327181 8.544888 8.268950 8.869988 39 H 8.618425 7.278187 6.937983 7.076282 7.229320 40 H 6.860605 5.149788 4.633889 4.619327 4.804914 41 H 4.035634 3.830584 2.733478 3.865118 3.816590 42 H 5.526368 6.123576 5.431235 6.168404 6.054534 43 H 4.998978 5.062659 4.689747 5.088637 5.344819 44 H 2.720011 1.089653 2.184922 2.812922 4.225004 45 H 3.297557 1.089277 2.176729 2.737806 4.183528 46 H 6.080236 4.222732 2.784163 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884076 4.244453 2.834370 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433957 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753897 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761813 10.288134 6.767202 27 C 4.877259 7.243171 6.561537 10.529916 7.377565 28 C 6.126794 8.530546 7.910204 11.865511 8.754877 29 C 6.576017 8.989351 8.553839 12.909686 9.549054 30 C 5.870178 8.219177 7.962878 12.722579 9.092996 31 C 4.531500 6.861742 6.611894 11.479013 7.764490 32 H 6.786237 7.985497 7.083673 8.881487 7.164877 33 H 5.739794 7.647128 7.230566 11.274419 8.085675 34 H 2.440167 4.189444 3.174843 7.094356 3.780338 35 H 2.120359 4.267170 4.332010 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742023 2.723897 4.581599 2.158321 38 H 6.858760 5.066112 4.644115 2.672999 3.401445 39 H 6.184530 5.870667 4.631904 2.673274 3.401507 40 H 3.784650 4.022173 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774556 6.919998 42 H 7.639166 10.054616 9.629360 13.927626 10.618844 43 H 6.510983 8.775597 8.659551 13.611217 9.864637 44 H 3.387405 5.160528 5.010288 9.858599 6.122773 45 H 2.569725 3.956281 3.547287 8.105661 4.479174 46 H 2.769323 4.791361 4.198133 8.597404 5.102154 47 H 2.685117 4.464721 4.392232 9.448138 5.588233 48 H 3.436938 5.698735 5.407190 10.257770 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070642 9.025596 7.924999 6.718397 27 C 8.702110 9.608978 9.365623 8.151575 7.069290 28 C 10.082211 10.990381 10.724508 9.489500 8.430281 29 C 10.838908 11.846032 11.706389 10.526755 9.387005 30 C 10.316530 11.422567 11.444980 10.360288 9.132845 31 C 8.963034 10.091854 10.173763 9.140339 7.882245 32 H 7.933150 8.371720 8.094778 7.336748 6.840967 33 H 9.088263 10.046486 10.107270 9.217199 8.168667 34 H 5.104765 5.995511 5.839043 4.726585 3.538834 35 H 6.797029 8.065430 8.393813 7.543030 6.170840 36 H 2.929249 4.246310 5.260326 5.271298 4.275240 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263455 9.056077 8.681113 7.414155 6.432768 42 H 11.915616 12.911998 12.743965 11.543898 10.425606 43 H 11.040878 12.198997 12.304975 11.266952 10.007018 44 H 7.076627 8.228825 8.539779 7.771845 6.543380 45 H 5.409869 6.502994 6.797828 6.086171 4.904911 46 H 6.455268 7.445003 7.325348 6.172339 4.940658 47 H 6.782674 7.941600 8.097417 7.135868 5.821785 48 H 7.837338 8.942431 8.944956 7.838043 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612860 6.429518 7.189278 7.200355 33 H 3.166052 3.689828 4.094489 4.083597 3.606108 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037451 4.989200 5.046322 4.094282 36 H 7.308994 8.318832 9.600984 10.029786 9.215797 37 H 8.331428 9.142344 10.508222 11.151009 10.504471 38 H 10.045925 10.630016 12.013172 12.838794 12.368844 39 H 8.148936 8.191549 9.476925 10.606742 10.581663 40 H 5.904834 6.139076 7.478002 8.484406 8.322687 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988215 4.920625 4.975771 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319638 3.649047 4.727764 5.433468 5.217275 47 H 4.007835 4.724254 5.633810 5.956960 5.404925 48 H 2.671944 3.194767 3.927322 4.236441 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108862 4.161424 0.000000 34 H 4.434558 5.024656 4.982096 0.000000 35 H 2.827980 7.126648 4.779801 3.483583 0.000000 36 H 7.861026 8.796493 8.574219 5.230108 5.211526 37 H 9.129055 8.394262 9.261548 5.632537 6.806434 38 H 11.022700 9.124430 10.880923 7.017710 8.931500 39 H 9.437535 7.383238 9.494022 5.012693 8.081806 40 H 7.130665 6.480332 7.591251 2.756603 5.632988 41 H 3.363420 5.278907 4.253261 3.182830 4.521330 42 H 3.383811 7.967546 4.847941 6.933366 6.052488 43 H 2.132504 7.986097 4.103009 6.554082 4.562787 44 H 2.800207 5.158835 2.677560 3.644837 2.561069 45 H 4.099031 4.602618 3.783848 2.559402 3.028848 46 H 4.242164 7.415417 6.259524 2.653516 3.060122 47 H 4.428736 8.596354 6.840295 3.881581 2.514092 48 H 3.069374 7.887893 5.750519 3.754532 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708586 2.455945 0.000000 39 H 6.282701 4.951729 4.298252 0.000000 40 H 4.744384 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814960 10.099478 7.351502 5.456592 42 H 11.091051 12.233263 13.909951 11.582872 9.502747 43 H 9.723366 11.145010 13.113405 11.541151 9.239230 44 H 6.056184 7.087185 9.032631 8.286743 6.107796 45 H 4.864745 5.513124 7.318801 6.656037 4.598802 46 H 5.798905 6.885432 8.468958 6.399621 4.061916 47 H 5.351678 6.963050 8.869696 7.555570 5.164560 48 H 6.691895 8.110853 9.929641 8.105693 5.719918 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974885 4.514110 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490855 6.387168 6.050624 4.763285 4.411685 47 H 4.893546 6.870050 5.983099 4.908914 4.829181 48 H 3.557992 5.131486 4.544766 4.417726 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493799852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000010 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3517 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3098 756. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000146 0.000000706 0.000000268 2 9 0.000000301 0.000001154 0.000000676 3 9 -0.000000410 0.000000400 -0.000000067 4 8 -0.000000173 0.000000010 -0.000000168 5 7 0.000000729 -0.000000335 0.000000400 6 7 0.000000610 -0.000000533 0.000000225 7 7 0.000001185 -0.000000637 0.000000376 8 7 -0.000000229 0.000000143 -0.000000071 9 7 -0.000000571 -0.000002079 -0.000001225 10 6 0.000000938 -0.000000690 0.000000214 11 6 0.000000832 -0.000000028 0.000000694 12 6 0.000000605 0.000000282 0.000000357 13 6 0.000000023 0.000000235 0.000000190 14 6 -0.000000143 0.000000671 0.000000105 15 6 -0.000000666 0.000000839 -0.000000091 16 6 0.000000032 0.000000419 0.000000252 17 6 -0.000000061 0.000000240 0.000000078 18 6 -0.000000126 -0.000000064 -0.000000262 19 6 -0.000000166 -0.000001913 -0.000000748 20 6 -0.000000217 -0.000000513 -0.000000356 21 6 -0.000000082 -0.000000700 -0.000000340 22 6 -0.000000345 -0.000001069 -0.000000524 23 6 -0.000000386 -0.000001330 -0.000000821 24 6 -0.000000471 -0.000001101 -0.000000903 25 6 -0.000000482 -0.000000714 -0.000000576 26 6 0.000000057 0.000000540 0.000000194 27 6 -0.000000221 0.000000377 0.000000081 28 6 -0.000000207 0.000000594 0.000000062 29 6 -0.000000027 0.000000938 0.000000382 30 6 0.000000126 0.000001137 0.000000569 31 6 0.000000249 0.000000921 0.000000404 32 1 0.000001011 -0.000001173 0.000000168 33 1 0.000000936 0.000000223 0.000000661 34 1 -0.000000196 -0.000000143 -0.000000111 35 1 -0.000000017 0.000000966 0.000000368 36 1 -0.000000071 0.000000231 0.000000070 37 1 0.000000056 -0.000000555 -0.000000153 38 1 -0.000000057 -0.000001290 -0.000000499 39 1 -0.000000603 -0.000001339 -0.000000942 40 1 -0.000000507 -0.000000592 -0.000000559 41 1 -0.000000309 0.000000083 -0.000000148 42 1 -0.000000067 0.000001101 0.000000396 43 1 0.000000271 0.000001443 0.000000739 44 1 0.000000654 0.000000461 0.000000616 45 1 0.000000535 0.000000034 0.000000332 46 1 -0.000000766 0.000000575 -0.000000246 47 1 -0.000000769 0.000001049 -0.000000064 48 1 -0.000000661 0.000001028 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000084 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= 4.00D-11 DEPred=-1.01D-11 R=-3.96D+00 Trust test=-3.96D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.61382623D-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= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 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R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.324028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978140 7.926402 6.673786 2 9 0 -1.988846 10.819412 2.821675 3 9 0 2.368136 9.375462 -0.054398 4 8 0 1.084414 8.418268 4.470433 5 7 0 1.125796 11.197751 5.089103 6 7 0 2.143760 10.918676 5.934762 7 7 0 2.701459 12.623926 4.566400 8 7 0 -0.492434 7.381515 6.490014 9 7 0 3.769471 4.254687 11.989886 10 6 0 3.060385 11.797165 5.582684 11 6 0 1.479468 12.213712 4.284218 12 6 0 -0.101766 10.427967 5.116087 13 6 0 -0.055050 9.191348 4.179926 14 6 0 -1.351274 8.339423 4.374026 15 6 0 -1.369252 7.118153 3.444041 16 6 0 -1.478484 7.879646 5.803465 17 6 0 -2.193913 7.228537 8.034215 18 6 0 -0.874601 7.012622 7.765502 19 6 0 2.985457 4.722434 11.278452 20 6 0 0.120964 6.429660 8.682227 21 6 0 -0.114503 6.371174 10.060152 22 6 0 0.818212 5.809873 10.914097 23 6 0 2.013893 5.301723 10.397134 24 6 0 2.264401 5.361735 9.023643 25 6 0 1.322425 5.922212 8.177895 26 6 0 0.070070 9.649268 2.730205 27 6 0 1.179232 9.294615 1.966532 28 6 0 1.283823 9.733936 0.658675 29 6 0 0.321186 10.524497 0.058037 30 6 0 -0.790607 10.885544 0.808427 31 6 0 -0.892530 10.445726 2.114779 32 1 0 4.019182 11.848593 6.079441 33 1 0 0.823885 12.619181 3.527242 34 1 0 0.912124 7.972869 5.323130 35 1 0 -2.207683 8.975069 4.140865 36 1 0 -2.744188 7.002701 8.934812 37 1 0 -1.027598 6.781893 10.475294 38 1 0 0.628865 5.770647 11.980343 39 1 0 3.191654 4.967547 8.624436 40 1 0 1.511159 5.963351 7.112440 41 1 0 1.954113 8.677034 2.399295 42 1 0 0.441623 10.846923 -0.968929 43 1 0 -1.578959 11.502574 0.394470 44 1 0 -0.929799 11.080983 4.841725 45 1 0 -0.239742 10.104718 6.147104 46 1 0 -0.487274 6.499182 3.616922 47 1 0 -2.260368 6.514514 3.627482 48 1 0 -1.377503 7.428159 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918025 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647692 4.234244 4.799819 0.000000 5 N 5.482266 3.871094 5.596406 2.847805 0.000000 6 N 5.977769 5.174901 6.188853 3.085209 1.352505 7 N 7.665877 5.319709 5.658215 4.506840 2.188586 8 N 2.551354 5.245483 7.415391 2.764057 4.375486 9 N 9.341984 12.661355 13.162479 9.004839 10.139820 10 C 7.255143 5.837286 6.174185 4.069216 2.084599 11 C 6.630334 4.014014 5.260132 3.820489 1.343540 12 C 4.117983 2.996435 5.825985 2.421318 1.449209 13 C 4.045230 2.869670 4.882134 1.407275 2.499331 14 C 2.847135 2.994434 5.875230 2.438870 3.849319 15 C 3.697707 3.804018 5.594872 2.960448 5.057135 16 C 1.734535 4.218266 7.165788 2.938628 4.278132 17 C 1.718370 6.333010 9.531382 4.986324 5.953891 18 C 2.540023 6.338345 8.789152 4.083021 5.355372 19 C 8.187360 11.551360 12.266428 7.976358 9.148558 20 C 3.984786 7.620190 9.489792 4.756260 6.054331 21 C 4.699642 8.700318 10.839436 6.072311 7.038858 22 C 6.072251 9.922820 11.637164 6.956681 7.940680 23 C 6.758155 10.190897 11.222984 6.760368 7.982923 24 C 6.291549 9.291973 9.926308 5.609500 7.129944 25 C 4.977347 7.977228 8.988275 4.475737 6.116421 26 C 5.273679 2.369966 3.620786 2.360645 3.012766 27 C 6.427596 3.618425 2.346101 2.654523 3.657217 28 C 7.590327 4.070281 1.346371 4.037356 4.668663 29 C 7.836057 3.613990 2.350091 4.948531 5.139290 30 C 6.924179 2.343783 3.605895 4.797233 4.700455 31 C 5.610820 1.356928 4.059894 3.683476 3.672300 32 H 8.043590 6.911487 6.816621 4.792588 3.126666 33 H 6.810162 3.412983 5.072926 4.313369 2.133313 34 H 4.118323 4.772391 5.745002 0.977321 3.240415 35 H 2.847630 2.278103 6.220826 3.355077 4.117228 36 H 2.453609 7.246259 10.609984 6.049190 6.882202 37 H 4.423345 8.706517 11.363627 6.572418 7.290265 38 H 6.768849 10.780707 12.682853 7.975975 8.785761 39 H 7.115211 9.734164 9.768832 5.796869 7.455320 40 H 4.919328 7.364918 7.983763 3.631656 5.625063 41 H 6.569767 4.507229 2.584536 2.261183 3.778253 42 H 8.867655 4.502956 2.590949 5.991511 6.106630 43 H 7.360470 2.554612 4.506179 5.763676 5.426619 44 H 4.183722 2.295778 6.144689 3.359310 2.073718 45 H 3.538542 3.824740 6.766940 2.721898 2.044207 46 H 4.193541 4.642363 5.468542 2.623275 5.181300 47 H 3.433452 4.388075 6.569956 3.939849 5.961138 48 H 4.592850 3.471887 4.882122 3.367064 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446272 6.433049 0.000000 9 N 9.149656 11.238014 7.628203 0.000000 10 C 1.317537 1.358380 5.739664 9.921896 0.000000 11 C 2.200613 1.319532 5.666044 11.312272 2.087780 12 C 2.439962 3.603119 3.364694 10.017234 3.477301 13 C 3.301193 4.419309 2.967037 9.999653 4.296970 14 C 4.615594 5.900731 2.476409 10.045319 5.734072 15 C 5.743598 6.938582 3.180585 10.374843 6.788861 16 C 4.730073 6.442861 1.300683 8.885559 5.999753 17 C 6.069616 8.068497 2.302822 7.749391 7.381736 18 C 5.264918 7.383034 1.381667 6.857042 6.568155 19 C 8.225381 10.371397 6.488111 1.157412 9.082907 20 C 5.638398 7.871971 2.467405 5.383560 6.859846 21 C 6.542046 8.786801 3.729545 4.825831 7.718096 22 C 7.256082 9.501116 4.874461 3.505118 8.324601 23 C 7.174942 9.385354 5.086531 2.591370 8.152597 24 C 6.358878 8.532143 4.254284 3.505622 7.340882 25 C 5.538130 7.736770 2.876147 4.827002 6.653623 26 C 4.022533 4.375433 4.426655 11.337053 4.657476 27 C 4.394854 4.490078 5.188093 11.514245 4.783101 28 C 5.475417 5.062810 6.534025 12.829534 5.626629 29 C 6.165473 5.513496 7.204904 13.912951 6.296398 30 C 5.906854 5.416537 6.681883 13.776342 6.201188 31 C 4.902551 4.865363 5.356505 12.553125 5.429392 32 H 2.098305 2.151006 6.362235 9.626169 1.081065 33 H 3.229542 2.145963 6.159859 12.257960 3.146822 34 H 3.250969 5.040505 1.919401 8.150763 4.394045 35 H 5.092223 6.131470 3.316624 10.936888 6.147814 36 H 6.944580 8.963051 3.345285 7.701481 8.241160 37 H 6.912808 9.107703 4.065514 5.629621 8.111855 38 H 8.083697 10.306777 5.830602 3.487353 9.119279 39 H 6.614255 8.679176 4.894437 3.488308 7.477511 40 H 5.132480 7.229273 2.532387 5.639946 6.226848 41 H 4.190520 4.564300 4.939427 10.715975 4.592715 42 H 7.110792 6.237344 8.277520 14.915195 7.119305 43 H 6.700329 6.081481 7.437695 14.683025 6.966194 44 H 3.266166 3.955062 4.073599 10.944299 4.121106 45 H 2.527587 4.182786 2.756316 9.188838 3.751504 46 H 5.641511 6.970081 3.005527 9.657337 6.672236 47 H 6.642028 7.926299 3.474388 10.554410 7.748525 48 H 6.090406 6.952461 4.187084 11.338881 6.994748 11 12 13 14 15 11 C 0.000000 12 C 2.526102 0.000000 13 C 3.391210 1.551711 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918817 2.562575 1.535153 0.000000 16 C 5.462758 2.976874 2.526383 1.506942 2.481670 17 C 7.239349 4.809252 4.825237 3.916771 4.664970 18 C 6.686726 4.391042 4.274911 3.672837 4.350959 19 C 10.358888 8.947558 8.922161 8.919695 9.277982 20 C 7.392109 5.362222 5.284754 4.937133 5.489386 21 C 8.368835 6.395429 6.521808 6.142934 6.775345 22 C 9.241305 7.469276 7.585910 7.340152 7.892929 23 C 9.242778 7.657927 7.619933 7.538555 7.942958 24 C 8.368265 6.821616 6.596013 6.599900 6.886247 25 C 7.400564 5.630703 5.344945 5.240324 5.575372 26 C 3.313266 2.515618 1.525463 2.537333 2.997959 27 C 3.739377 3.584012 2.536381 3.621033 3.662621 28 C 4.396831 4.719116 3.806072 4.763636 4.651816 29 C 4.696347 5.076621 4.348426 5.118538 5.091737 30 C 4.358716 4.386322 3.844262 4.417077 4.634061 31 C 3.668599 3.103783 2.557277 3.122684 3.614822 32 H 3.131498 4.464128 5.221922 6.638111 7.639216 33 H 1.080374 2.860538 3.598411 4.874904 5.922676 34 H 4.402949 2.664272 1.930552 2.481559 3.076718 35 H 4.909628 2.738039 2.163824 1.091717 2.153292 36 H 8.162226 5.770399 5.884776 4.952556 5.661479 37 H 8.609266 6.547680 6.810505 6.305247 7.047575 38 H 10.073081 8.327212 8.544908 8.268956 8.869988 39 H 8.618352 7.278140 6.937958 7.076280 7.229348 40 H 6.860528 5.149732 4.633855 4.619324 4.804943 41 H 4.035631 3.830583 2.733478 3.865117 3.816590 42 H 5.526372 6.123578 5.431235 6.168403 6.054527 43 H 4.998983 5.062661 4.689748 5.088636 5.344811 44 H 2.720011 1.089653 2.184922 2.812923 4.225004 45 H 3.297557 1.089277 2.176728 2.737806 4.183529 46 H 6.080231 4.222732 2.784161 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171192 1.091842 48 H 5.884075 4.244454 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473560 4.226148 0.000000 21 C 4.717554 3.027117 2.500925 3.716497 1.399122 22 C 5.973051 4.402184 3.771720 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452100 2.418957 25 C 4.161076 3.753900 2.487165 3.717338 1.398343 26 C 3.869692 6.254445 5.761816 10.288134 6.767203 27 C 4.877258 7.243174 6.561538 10.529917 7.377565 28 C 6.126793 8.530549 7.910204 11.865512 8.754877 29 C 6.576017 8.989355 8.553841 12.909686 9.549055 30 C 5.870180 8.219184 7.962881 12.722579 9.092997 31 C 4.531503 6.861751 6.611898 11.479014 7.764492 32 H 6.786239 7.985525 7.083680 8.881466 7.164875 33 H 5.739799 7.647154 7.230574 11.274408 8.085675 34 H 2.440168 4.189449 3.174845 7.094357 3.780339 35 H 2.120359 4.267170 4.332009 9.797896 5.703129 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820202 2.742015 2.723897 4.581598 2.158321 38 H 6.858762 5.066107 4.644114 2.673000 3.401445 39 H 6.184528 5.870671 4.631904 2.673275 3.401508 40 H 3.784648 4.022178 2.686877 4.590108 2.148096 41 H 4.899686 7.145389 6.290315 9.774557 6.919998 42 H 7.639167 10.054619 9.629361 13.927627 10.618844 43 H 6.510985 8.775606 8.659555 13.611218 9.864639 44 H 3.387412 5.160555 5.010298 9.858592 6.122775 45 H 2.569731 3.956311 3.547297 8.105654 4.479175 46 H 2.769323 4.791352 4.198138 8.597426 5.102166 47 H 2.685113 4.464700 4.392229 9.448152 5.588237 48 H 3.436937 5.698724 5.407192 10.257788 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031693 9.070654 9.025597 7.924985 6.718382 27 C 8.702123 9.608990 9.365624 8.151562 7.069274 28 C 10.082224 10.990393 10.724509 9.489487 8.430266 29 C 10.838922 11.846045 11.706390 10.526742 9.386991 30 C 10.316544 11.422579 11.444981 10.360276 9.132832 31 C 8.963049 10.091867 10.173763 9.140327 7.882231 32 H 7.933191 8.371753 8.094761 7.336682 6.840906 33 H 9.088293 10.046509 10.107261 9.217160 8.168629 34 H 5.104779 5.995522 5.839044 4.726571 3.538816 35 H 6.797031 8.065432 8.393812 7.543026 6.170835 36 H 2.929242 4.246304 5.260327 5.271302 4.275245 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388172 2.140564 1.082823 41 H 8.263468 9.056089 8.681114 7.414140 6.432751 42 H 11.915630 12.912010 12.743966 11.543886 10.425592 43 H 11.040892 12.199009 12.304975 11.266940 10.007005 44 H 7.076652 8.228843 8.539774 7.771818 6.543353 45 H 5.409896 6.503014 6.797822 6.086140 4.904878 46 H 6.455273 7.445012 7.325368 6.172368 4.940686 47 H 6.782664 7.941596 8.097429 7.135894 5.821811 48 H 7.837340 8.942438 8.944972 7.838065 6.554913 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612856 6.429515 7.189278 7.200356 33 H 3.166053 3.689828 4.094491 4.083601 3.606112 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762728 4.037453 4.989202 5.046325 4.094284 36 H 7.309003 8.318835 9.600987 10.029791 9.215806 37 H 8.331454 9.142369 10.508246 11.151034 10.504496 38 H 10.045945 10.630037 12.013193 12.838814 12.368864 39 H 8.148912 8.191524 9.476900 10.606719 10.581640 40 H 5.904803 6.139044 7.477972 8.484379 8.322661 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920626 4.975773 4.040429 45 H 3.461014 4.488534 5.708027 6.129241 5.423525 46 H 3.319630 3.649038 4.727753 5.433455 5.217263 47 H 4.007834 4.724253 5.633807 5.956956 5.404921 48 H 2.671943 3.194769 3.927320 4.236435 3.850206 31 32 33 34 35 31 C 0.000000 32 H 6.466181 0.000000 33 H 3.108865 4.161424 0.000000 34 H 4.434559 5.024644 4.982089 0.000000 35 H 2.827982 7.126645 4.779801 3.483584 0.000000 36 H 7.861038 8.796532 8.574253 5.230114 5.211526 37 H 9.129081 8.394340 9.261606 5.632561 6.806439 38 H 11.022720 9.124490 10.880964 7.017728 8.931503 39 H 9.437513 7.383130 9.493958 5.012668 8.081800 40 H 7.130639 6.480227 7.591183 2.756562 5.632982 41 H 3.363420 5.278900 4.253259 3.182829 4.521331 42 H 3.383811 7.967546 4.847946 6.933366 6.052491 43 H 2.132504 7.986101 4.103015 6.554082 4.562789 44 H 2.800210 5.158835 2.677560 3.644833 2.561068 45 H 4.099032 4.602619 3.783848 2.559396 3.028845 46 H 4.242155 7.415413 6.259519 2.653529 3.060121 47 H 4.428733 8.596351 6.840295 3.881589 2.514094 48 H 3.069367 7.887894 5.750517 3.754545 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708577 2.455944 0.000000 39 H 6.282707 4.951729 4.298252 0.000000 40 H 4.744392 4.292329 4.950966 2.470188 0.000000 41 H 8.221338 8.814983 10.099498 7.351476 5.456557 42 H 11.091056 12.233287 13.909971 11.582849 9.502720 43 H 9.723376 11.145036 13.113425 11.541129 9.239206 44 H 6.056217 7.087231 9.032662 8.286700 6.107747 45 H 4.864779 5.513176 7.318834 6.655989 4.598744 46 H 5.798892 6.885430 8.468963 6.399658 4.061956 47 H 5.351650 6.963027 8.869684 7.555608 5.164603 48 H 6.691881 8.110849 9.929644 8.105721 5.719946 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974887 4.514113 0.000000 45 H 4.571363 7.187006 6.069621 1.770110 0.000000 46 H 3.490849 6.387154 6.050612 4.763284 4.411687 47 H 4.893545 6.870045 5.983095 4.908915 4.829182 48 H 3.557998 5.131479 4.544755 4.417724 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724520 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490839133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000007 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2373. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2102 284. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000141 0.000000739 0.000000243 2 9 0.000000457 0.000001083 0.000000679 3 9 -0.000000341 0.000000392 -0.000000099 4 8 -0.000000124 -0.000000116 -0.000000012 5 7 0.000000774 0.000000089 0.000000288 6 7 0.000000846 -0.000000655 0.000000283 7 7 0.000000884 -0.000000374 0.000000486 8 7 -0.000000118 -0.000000052 -0.000000004 9 7 -0.000000407 -0.000002140 -0.000001102 10 6 0.000000926 -0.000000980 0.000000332 11 6 0.000001048 -0.000000136 0.000000386 12 6 0.000000270 -0.000000048 0.000000427 13 6 0.000000181 0.000000486 0.000000130 14 6 -0.000000268 0.000000566 0.000000261 15 6 -0.000000558 0.000000924 -0.000000035 16 6 -0.000000431 0.000000569 -0.000000120 17 6 -0.000000109 0.000000312 0.000000010 18 6 -0.000000204 -0.000000107 -0.000000056 19 6 -0.000000562 -0.000001729 -0.000001062 20 6 -0.000000212 -0.000000501 -0.000000311 21 6 -0.000000109 -0.000000699 -0.000000351 22 6 0.000000019 -0.000001152 -0.000000518 23 6 -0.000000417 -0.000001308 -0.000000769 24 6 -0.000000480 -0.000001227 -0.000000678 25 6 -0.000000372 -0.000000778 -0.000000570 26 6 -0.000000126 0.000000564 0.000000259 27 6 -0.000000105 0.000000386 -0.000000034 28 6 -0.000000188 0.000000564 0.000000179 29 6 -0.000000078 0.000000981 0.000000313 30 6 0.000000183 0.000001142 0.000000528 31 6 0.000000067 0.000000962 0.000000586 32 1 0.000001010 -0.000001117 0.000000168 33 1 0.000000945 0.000000164 0.000000681 34 1 -0.000000192 -0.000000123 -0.000000249 35 1 -0.000000024 0.000000982 0.000000332 36 1 -0.000000002 0.000000290 0.000000069 37 1 0.000000098 -0.000000477 -0.000000157 38 1 -0.000000018 -0.000001198 -0.000000533 39 1 -0.000000681 -0.000001393 -0.000000946 40 1 -0.000000572 -0.000000654 -0.000000582 41 1 -0.000000298 0.000000083 -0.000000180 42 1 -0.000000075 0.000001113 0.000000406 43 1 0.000000280 0.000001430 0.000000744 44 1 0.000000653 0.000000487 0.000000557 45 1 0.000000518 0.000000048 0.000000363 46 1 -0.000000781 0.000000528 -0.000000276 47 1 -0.000000780 0.000001047 -0.000000068 48 1 -0.000000667 0.000001031 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000070 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= 8.19D-12 DEPred=-3.32D-11 R=-2.46D-01 Trust test=-2.46D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-8.67167972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415796D-03 Quartic linear search produced a step of -0.63888. Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 -0.00000 0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53892 -0.00000 -0.00000 0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 0.00000 2.73861 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 -0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R26 2.06223 0.00000 -0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70979 -0.00000 -0.00000 0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 -0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 -0.00000 0.00000 -0.00000 2.64078 R40 2.61626 0.00000 -0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 -0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 0.00000 2.61192 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11331 -0.00000 -0.00000 0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 -0.00000 0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 -0.00000 0.00000 0.00000 1.92684 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 -0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 -0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00000 -0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 -0.00000 0.00000 1.92388 A34 1.92581 0.00000 -0.00000 0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 -0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 -0.00000 0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 -0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14208 A41 2.15741 0.00000 -0.00000 -0.00000 -0.00000 2.15741 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08640 0.00000 -0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 0.00000 2.07674 A51 2.10756 0.00000 -0.00000 0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 0.00000 2.07745 A54 2.08945 0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 -0.00000 0.00000 -0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 0.00000 2.09445 A57 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 -0.00000 0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A60 2.08959 0.00000 -0.00000 0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08386 -0.00000 -0.00000 0.00000 -0.00000 2.08386 A65 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09195 A66 2.10603 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 -0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 -0.00000 0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 -0.00000 -0.00000 0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 0.00000 2.07932 A79 2.12242 -0.00000 -0.00000 0.00000 -0.00000 2.12242 A80 2.08144 -0.00000 -0.00000 0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 -0.00000 0.00000 2.05367 A83 2.15155 -0.00000 -0.00000 0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11343 0.00000 0.00001 -0.00000 0.00000 3.11343 D3 0.00682 -0.00000 -0.00000 0.00000 0.00000 0.00683 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00001 0.00000 0.00001 1.27170 D6 -0.83569 0.00000 0.00001 0.00000 0.00001 -0.83568 D7 -2.93455 -0.00000 0.00001 0.00000 0.00001 -2.93454 D8 0.00092 0.00000 0.00000 -0.00000 0.00000 0.00092 D9 3.11832 0.00000 0.00000 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0.00429 D101 -3.12678 0.00000 0.00000 -0.00000 0.00000 -3.12678 D102 0.01496 0.00000 0.00000 -0.00000 0.00000 0.01496 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 -0.00000 -0.00000 0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 -0.00000 0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 -0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D114 0.00053 0.00000 -0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D121 3.13815 -0.00000 -0.00000 0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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=-1.328582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978130 7.926431 6.673794 2 9 0 -1.988848 10.819406 2.821674 3 9 0 2.368142 9.375470 -0.054396 4 8 0 1.084419 8.418275 4.470436 5 7 0 1.125785 11.197760 5.089103 6 7 0 2.143749 10.918692 5.934763 7 7 0 2.701439 12.623945 4.566400 8 7 0 -0.492433 7.381506 6.490011 9 7 0 3.769463 4.254660 11.989879 10 6 0 3.060369 11.797187 5.582685 11 6 0 1.479451 12.213722 4.284217 12 6 0 -0.101773 10.427968 5.116086 13 6 0 -0.055048 9.191349 4.179926 14 6 0 -1.351268 8.339416 4.374023 15 6 0 -1.369231 7.118141 3.444046 16 6 0 -1.478480 7.879647 5.803465 17 6 0 -2.193906 7.228563 8.034223 18 6 0 -0.874598 7.012628 7.765504 19 6 0 2.985450 4.722412 11.278447 20 6 0 0.120964 6.429657 8.682227 21 6 0 -0.114489 6.371197 10.060155 22 6 0 0.818223 5.809889 10.914099 23 6 0 2.013888 5.301707 10.397130 24 6 0 2.264383 5.361693 9.023635 25 6 0 1.322409 5.922177 8.177889 26 6 0 0.070072 9.649269 2.730205 27 6 0 1.179236 9.294619 1.966533 28 6 0 1.283826 9.733941 0.658677 29 6 0 0.321188 10.524498 0.058037 30 6 0 -0.790608 10.885541 0.808426 31 6 0 -0.892530 10.445723 2.114778 32 1 0 4.019165 11.848622 6.079443 33 1 0 0.823866 12.619187 3.527240 34 1 0 0.912127 7.972868 5.323129 35 1 0 -2.207680 8.975054 4.140854 36 1 0 -2.744178 7.002741 8.934825 37 1 0 -1.027571 6.781942 10.475301 38 1 0 0.628887 5.770683 11.980347 39 1 0 3.191623 4.967479 8.624425 40 1 0 1.511132 5.963297 7.112431 41 1 0 1.954118 8.677040 2.399296 42 1 0 0.441624 10.846925 -0.968928 43 1 0 -1.578961 11.502569 0.394469 44 1 0 -0.929810 11.080979 4.841723 45 1 0 -0.239746 10.104719 6.147104 46 1 0 -0.487252 6.499173 3.616940 47 1 0 -2.260346 6.514499 3.627479 48 1 0 -1.377471 7.428142 2.397811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918009 0.000000 3 F 8.714980 5.416649 0.000000 4 O 4.647688 4.234244 4.799820 0.000000 5 N 5.482240 3.871089 5.596407 2.847805 0.000000 6 N 5.977745 5.174895 6.188854 3.085209 1.352505 7 N 7.665850 5.319702 5.658219 4.506842 2.188586 8 N 2.551354 5.245485 7.415393 2.764061 4.375496 9 N 9.341984 12.661359 13.162483 9.004841 10.139841 10 C 7.255118 5.837280 6.174187 4.069216 2.084599 11 C 6.630307 4.014007 5.260134 3.820490 1.343540 12 C 4.117957 2.996432 5.825987 2.421318 1.449209 13 C 4.045220 2.869670 4.882134 1.407275 2.499330 14 C 2.847136 2.994436 5.875229 2.438870 3.849319 15 C 3.697724 3.804029 5.594871 2.960443 5.057134 16 C 1.734535 4.218263 7.165788 2.938629 4.278129 17 C 1.718370 6.332999 9.531382 4.986322 5.953873 18 C 2.540023 6.338341 8.789154 4.083021 5.355370 19 C 8.187360 11.551363 12.266432 7.976361 9.148577 20 C 3.984786 7.620190 9.489795 4.756262 6.054339 21 C 4.699642 8.700311 10.839431 6.072304 7.038846 22 C 6.072252 9.922815 11.637160 6.956675 7.940676 23 C 6.758155 10.190900 11.222988 6.760371 7.982940 24 C 6.291548 9.291982 9.926320 5.609513 7.129981 25 C 4.977346 7.977238 8.988287 4.475751 6.116456 26 C 5.273670 2.369966 3.620786 2.360646 3.012765 27 C 6.427592 3.618425 2.346101 2.654525 3.657218 28 C 7.590323 4.070281 1.346371 4.037357 4.668663 29 C 7.836051 3.613990 2.350091 4.948532 5.139288 30 C 6.924170 2.343784 3.605895 4.797233 4.700451 31 C 5.610809 1.356928 4.059894 3.683476 3.672297 32 H 8.043567 6.911481 6.816623 4.792589 3.126666 33 H 6.810134 3.412975 5.072929 4.313371 2.133313 34 H 4.118319 4.772390 5.745002 0.977321 3.240423 35 H 2.847628 2.278104 6.220820 3.355078 4.117231 36 H 2.453609 7.246246 10.609984 6.049187 6.882179 37 H 4.423347 8.706502 11.363616 6.572404 7.290235 38 H 6.768850 10.780698 12.682845 7.975965 8.785746 39 H 7.115210 9.734180 9.768850 5.796889 7.455373 40 H 4.919326 7.364934 7.983784 3.631685 5.625118 41 H 6.569765 4.507229 2.584536 2.261185 3.778257 42 H 8.867649 4.502956 2.590950 5.991512 6.106628 43 H 7.360459 2.554612 4.506179 5.763677 5.426615 44 H 4.183691 2.295775 6.144691 3.359310 2.073718 45 H 3.538514 3.824738 6.766941 2.721897 2.044207 46 H 4.193554 4.642375 5.468552 2.623272 5.181300 47 H 3.433481 4.388081 6.569951 3.939847 5.961137 48 H 4.592868 3.471904 4.882112 3.367052 5.264918 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446284 6.433060 0.000000 9 N 9.149683 11.238044 7.628202 0.000000 10 C 1.317537 1.358380 5.739676 9.921928 0.000000 11 C 2.200613 1.319532 5.666054 11.312296 2.087780 12 C 2.439962 3.603120 3.364701 10.017246 3.477301 13 C 3.301193 4.419310 2.967041 9.999657 4.296970 14 C 4.615595 5.900732 2.476407 10.045316 5.734072 15 C 5.743595 6.938582 3.180572 10.374823 6.788859 16 C 4.730072 6.442858 1.300684 8.885558 5.999752 17 C 6.069599 8.068478 2.302822 7.749392 7.381718 18 C 5.264919 7.383034 1.381667 6.857042 6.568156 19 C 8.225406 10.371425 6.488110 1.157412 9.082937 20 C 5.638409 7.871981 2.467404 5.383559 6.859857 21 C 6.542035 8.786789 3.729544 4.825831 7.718085 22 C 7.256079 9.501113 4.874459 3.505118 8.324598 23 C 7.174964 9.385378 5.086530 2.591370 8.152623 24 C 6.358925 8.532190 4.254284 3.505622 7.340934 25 C 5.538174 7.736813 2.876148 4.827002 6.653670 26 C 4.022532 4.375432 4.426658 11.337057 4.657475 27 C 4.394855 4.490081 5.188096 11.514249 4.783103 28 C 5.475416 5.062811 6.534027 12.829538 5.626629 29 C 6.165470 5.513494 7.204906 13.912955 6.296395 30 C 5.906850 5.416531 6.681885 13.776346 6.201184 31 C 4.902548 4.865359 5.356507 12.553129 5.429388 32 H 2.098305 2.151006 6.362248 9.626206 1.081065 33 H 3.229542 2.145963 6.159866 12.257981 3.146821 34 H 3.250979 5.040515 1.919404 8.150767 4.394056 35 H 5.092227 6.131472 3.316626 10.936889 6.147818 36 H 6.944558 8.963025 3.345285 7.701481 8.241136 37 H 6.912775 9.107669 4.065512 5.629621 8.111820 38 H 8.083681 10.306759 5.830601 3.487353 9.119262 39 H 6.614322 8.679246 4.894438 3.488307 7.477587 40 H 5.132547 7.229339 2.532389 5.639946 6.226919 41 H 4.190523 4.564306 4.939430 10.715979 4.592720 42 H 7.110790 6.237341 8.277522 14.915199 7.119302 43 H 6.700324 6.081474 7.437697 14.683029 6.966188 44 H 3.266166 3.955062 4.073604 10.944310 4.121106 45 H 2.527586 4.182786 2.756324 9.188850 3.751504 46 H 5.641508 6.970083 3.005508 9.657306 6.672235 47 H 6.642027 7.926299 3.474378 10.554392 7.748525 48 H 6.090399 6.952457 4.187072 11.338857 6.994742 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462754 2.976869 2.526381 1.506942 2.481670 17 C 7.239330 4.809234 4.825230 3.916771 4.664977 18 C 6.686725 4.391039 4.274910 3.672836 4.350953 19 C 10.358910 8.947570 8.922165 8.919692 9.277963 20 C 7.392117 5.362226 5.284755 4.937132 5.489375 21 C 8.368824 6.395418 6.521801 6.142932 6.775338 22 C 9.241301 7.469270 7.585905 7.340149 7.892919 23 C 9.242796 7.657937 7.619937 7.538552 7.942941 24 C 8.368304 6.821640 6.596025 6.599898 6.886224 25 C 7.400600 5.630727 5.344959 5.240323 5.575350 26 C 3.313265 2.515617 1.525463 2.537333 2.997961 27 C 3.739379 3.584013 2.536381 3.621032 3.662620 28 C 4.396832 4.719116 3.806072 4.763635 4.651817 29 C 4.696344 5.076621 4.348426 5.118538 5.091742 30 C 4.358711 4.386320 3.844262 4.417078 4.634070 31 C 3.668594 3.103782 2.557277 3.122684 3.614830 32 H 3.131498 4.464129 5.221922 6.638112 7.639213 33 H 1.080374 2.860539 3.598411 4.874904 5.922677 34 H 4.402958 2.664277 1.930553 2.481555 3.076703 35 H 4.909630 2.738043 2.163825 1.091717 2.153292 36 H 8.162201 5.770377 5.884768 4.952556 5.661489 37 H 8.609235 6.547655 6.810491 6.305244 7.047575 38 H 10.073065 8.327199 8.544899 8.268952 8.869981 39 H 8.618409 7.278175 6.937977 7.076280 7.229320 40 H 6.860584 5.149771 4.633878 4.619324 4.804915 41 H 4.035636 3.830585 2.733478 3.865115 3.816584 42 H 5.526369 6.123578 5.431235 6.168403 6.054533 43 H 4.998976 5.062659 4.689748 5.088637 5.344821 44 H 2.720011 1.089653 2.184922 2.812923 4.225006 45 H 3.297557 1.089277 2.176728 2.737807 4.183528 46 H 6.080234 4.222731 2.784163 2.169376 1.091283 47 H 6.848250 4.710692 3.511989 2.171191 1.091842 48 H 5.884073 4.244453 2.834367 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605415 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717553 3.027119 2.500925 3.716497 1.399122 22 C 5.973050 4.402186 3.771721 2.451984 2.418995 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542437 4.933607 3.763201 2.452100 2.418957 25 C 4.161077 3.753899 2.487164 3.717338 1.398343 26 C 3.869690 6.254440 5.761815 10.288138 6.767205 27 C 4.877258 7.243172 6.561538 10.529921 7.377567 28 C 6.126793 8.530546 7.910205 11.865516 8.754879 29 C 6.576016 8.989351 8.553841 12.909690 9.549056 30 C 5.870178 8.219178 7.962879 12.722583 9.092998 31 C 4.531500 6.861744 6.611896 11.479017 7.764492 32 H 6.786238 7.985509 7.083682 8.881501 7.164889 33 H 5.739794 7.647134 7.230571 11.274427 8.085681 34 H 2.440167 4.189446 3.174846 7.094360 3.780341 35 H 2.120360 4.267171 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205162 6.597052 2.932792 37 H 4.820200 2.742019 2.723897 4.581599 2.158321 38 H 6.858761 5.066110 4.644114 2.673000 3.401445 39 H 6.184529 5.870669 4.631904 2.673275 3.401507 40 H 3.784649 4.022176 2.686876 4.590108 2.148096 41 H 4.899687 7.145389 6.290317 9.774561 6.920001 42 H 7.639166 10.054616 9.629361 13.927631 10.618846 43 H 6.510983 8.775598 8.659553 13.611221 9.864640 44 H 3.387405 5.160533 5.010292 9.858603 6.122777 45 H 2.569727 3.956290 3.547292 8.105665 4.479179 46 H 2.769320 4.791353 4.198126 8.597397 5.102146 47 H 2.685117 4.464716 4.392229 9.448135 5.588230 48 H 3.436938 5.698732 5.407186 10.257765 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031687 9.070650 9.025600 7.924997 6.718394 27 C 8.702118 9.608986 9.365627 8.151574 7.069286 28 C 10.082219 10.990389 10.724513 9.489498 8.430278 29 C 10.838916 11.846040 11.706393 10.526753 9.387002 30 C 10.316537 11.422575 11.444984 10.360286 9.132843 31 C 8.963042 10.091862 10.173766 9.140337 7.882242 32 H 7.933180 8.371751 8.094791 7.336741 6.840958 33 H 9.088282 10.046504 10.107277 9.217194 8.168661 34 H 5.104774 5.995519 5.839047 4.726583 3.538831 35 H 6.797033 8.065433 8.393814 7.543029 6.170838 36 H 2.929246 4.246307 5.260327 5.271300 4.275243 37 H 1.083871 2.131757 3.383441 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263463 9.056085 8.681117 7.414153 6.432765 42 H 11.915624 12.912006 12.743969 11.543897 10.425603 43 H 11.040885 12.199004 12.304978 11.266950 10.007015 44 H 7.076640 8.228837 8.539783 7.771840 6.543373 45 H 5.409884 6.503008 6.797832 6.086164 4.904903 46 H 6.455258 7.444992 7.325340 6.172335 4.940654 47 H 6.782666 7.941592 8.097414 7.135870 5.821788 48 H 7.837333 8.942426 8.944951 7.838039 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625823 5.612857 6.429515 7.189275 7.200352 33 H 3.166052 3.689830 4.094492 4.083599 3.606107 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762726 4.037449 4.989197 5.046320 4.094281 36 H 7.308996 8.318833 9.600984 10.029786 9.215798 37 H 8.331440 9.142357 10.508234 11.151021 10.504483 38 H 10.045936 10.630028 12.013184 12.838806 12.368855 39 H 8.148930 8.191543 9.476919 10.606737 10.581657 40 H 5.904824 6.139066 7.477993 8.484398 8.322678 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988217 4.920627 4.975773 4.040428 45 H 3.461014 4.488535 5.708028 6.129241 5.423524 46 H 3.319640 3.649047 4.727765 5.433471 5.217279 47 H 4.007834 4.724250 5.633805 5.956957 5.404924 48 H 2.671942 3.194759 3.927315 4.236438 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108860 4.161423 0.000000 34 H 4.434558 5.024655 4.982096 0.000000 35 H 2.827980 7.126649 4.779801 3.483582 0.000000 36 H 7.861028 8.796509 8.574228 5.230111 5.211526 37 H 9.129067 8.394305 9.261576 5.632549 6.806440 38 H 11.022711 9.124472 10.880949 7.017721 8.931504 39 H 9.437529 7.383216 9.494008 5.012686 8.081803 40 H 7.130657 6.480304 7.591231 2.756590 5.632985 41 H 3.363420 5.278904 4.253263 3.182829 4.521327 42 H 3.383811 7.967543 4.847943 6.933365 6.052486 43 H 2.132504 7.986094 4.103008 6.554082 4.562786 44 H 2.800209 5.158835 2.677560 3.644836 2.561072 45 H 4.099032 4.602619 3.783848 2.559401 3.028852 46 H 4.242168 7.415411 6.259524 2.653511 3.060121 47 H 4.428736 8.596351 6.840294 3.881578 2.514091 48 H 3.069377 7.887886 5.750517 3.754526 2.473941 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708582 2.455944 0.000000 39 H 6.282704 4.951729 4.298252 0.000000 40 H 4.744388 4.292328 4.950966 2.470188 0.000000 41 H 8.221338 8.814972 10.099490 7.351496 5.456582 42 H 11.091051 12.233275 13.909962 11.582867 9.502739 43 H 9.723367 11.145022 13.113416 11.541145 9.239222 44 H 6.056190 7.087205 9.032648 8.286732 6.107780 45 H 4.864754 5.513149 7.318820 6.656023 4.598783 46 H 5.798896 6.885421 8.468946 6.399619 4.061916 47 H 5.351671 6.963039 8.869686 7.555575 5.164568 48 H 6.691891 8.110848 9.929635 8.105689 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478997 5.974887 4.514111 0.000000 45 H 4.571364 7.187006 6.069620 1.770110 0.000000 46 H 3.490852 6.387170 6.050629 4.763286 4.411683 47 H 4.893539 6.870045 5.983099 4.908915 4.829183 48 H 3.557982 5.131483 4.544770 4.417729 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491532608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000029 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000012 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000004 0.000000624 0.000000225 2 9 0.000000345 0.000001096 0.000000671 3 9 -0.000000390 0.000000416 -0.000000063 4 8 -0.000000165 -0.000000096 -0.000000058 5 7 0.000000794 -0.000000090 0.000000466 6 7 0.000000642 -0.000000571 0.000000047 7 7 0.000001069 -0.000000414 0.000000442 8 7 -0.000000177 0.000000038 -0.000000154 9 7 -0.000000423 -0.000002156 -0.000001103 10 6 0.000000985 -0.000000863 0.000000419 11 6 0.000000823 -0.000000263 0.000000492 12 6 0.000000542 0.000000230 0.000000376 13 6 0.000000088 0.000000324 0.000000146 14 6 -0.000000193 0.000000604 0.000000151 15 6 -0.000000678 0.000000827 -0.000000065 16 6 -0.000000279 0.000000479 0.000000037 17 6 -0.000000091 0.000000360 0.000000101 18 6 -0.000000211 -0.000000085 -0.000000123 19 6 -0.000000571 -0.000001686 -0.000001096 20 6 -0.000000207 -0.000000496 -0.000000313 21 6 -0.000000114 -0.000000705 -0.000000297 22 6 -0.000000031 -0.000001082 -0.000000536 23 6 -0.000000320 -0.000001369 -0.000000733 24 6 -0.000000512 -0.000001254 -0.000000685 25 6 -0.000000373 -0.000000759 -0.000000586 26 6 0.000000009 0.000000551 0.000000236 27 6 -0.000000189 0.000000386 0.000000043 28 6 -0.000000148 0.000000562 0.000000091 29 6 -0.000000058 0.000000969 0.000000355 30 6 0.000000138 0.000001138 0.000000545 31 6 0.000000165 0.000000923 0.000000491 32 1 0.000001035 -0.000001129 0.000000182 33 1 0.000000944 0.000000214 0.000000670 34 1 -0.000000121 -0.000000075 -0.000000185 35 1 0.000000019 0.000001023 0.000000404 36 1 -0.000000019 0.000000276 0.000000083 37 1 0.000000093 -0.000000455 -0.000000159 38 1 -0.000000023 -0.000001184 -0.000000524 39 1 -0.000000687 -0.000001409 -0.000000960 40 1 -0.000000573 -0.000000675 -0.000000599 41 1 -0.000000291 0.000000091 -0.000000154 42 1 -0.000000062 0.000001114 0.000000401 43 1 0.000000274 0.000001434 0.000000742 44 1 0.000000658 0.000000460 0.000000602 45 1 0.000000511 0.000000030 0.000000322 46 1 -0.000000788 0.000000570 -0.000000298 47 1 -0.000000767 0.000001047 -0.000000047 48 1 -0.000000677 0.000001028 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000083 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= -4.96D-11 DEPred=-1.33D-11 R= 3.73D+00 Trust test= 3.73D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.43333650D-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= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65937 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 -0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.421853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926433 6.673792 2 9 0 -1.988852 10.819395 2.821670 3 9 0 2.368154 9.375489 -0.054390 4 8 0 1.084419 8.418272 4.470435 5 7 0 1.125777 11.197755 5.089109 6 7 0 2.143737 10.918687 5.934774 7 7 0 2.701429 12.623948 4.566421 8 7 0 -0.492435 7.381496 6.490004 9 7 0 3.769467 4.254666 11.989875 10 6 0 3.060356 11.797187 5.582706 11 6 0 1.479444 12.213721 4.284229 12 6 0 -0.101780 10.427960 5.116086 13 6 0 -0.055049 9.191344 4.179924 14 6 0 -1.351269 8.339408 4.374017 15 6 0 -1.369229 7.118135 3.444036 16 6 0 -1.478482 7.879638 5.803458 17 6 0 -2.193902 7.228571 8.034223 18 6 0 -0.874597 7.012627 7.765500 19 6 0 2.985454 4.722416 11.278443 20 6 0 0.120966 6.429658 8.682224 21 6 0 -0.114468 6.371238 10.060157 22 6 0 0.818246 5.809932 10.914101 23 6 0 2.013891 5.301710 10.397127 24 6 0 2.264366 5.361654 9.023626 25 6 0 1.322393 5.922139 8.177880 26 6 0 0.070073 9.649267 2.730204 27 6 0 1.179241 9.294625 1.966534 28 6 0 1.283834 9.733952 0.658680 29 6 0 0.321194 10.524508 0.058040 30 6 0 -0.790606 10.885543 0.808426 31 6 0 -0.892530 10.445719 2.114777 32 1 0 4.019149 11.848624 6.079470 33 1 0 0.823862 12.619186 3.527250 34 1 0 0.912125 7.972862 5.323126 35 1 0 -2.207681 8.975046 4.140848 36 1 0 -2.744171 7.002756 8.934828 37 1 0 -1.027534 6.782015 10.475305 38 1 0 0.628925 5.770759 11.980353 39 1 0 3.191592 4.967409 8.624412 40 1 0 1.511099 5.963228 7.112418 41 1 0 1.954125 8.677049 2.399298 42 1 0 0.441633 10.846939 -0.968923 43 1 0 -1.578960 11.502568 0.394469 44 1 0 -0.929817 11.080971 4.841720 45 1 0 -0.239757 10.104710 6.147102 46 1 0 -0.487249 6.499169 3.616927 47 1 0 -2.260343 6.514490 3.627470 48 1 0 -1.377472 7.428138 2.397802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918001 0.000000 3 F 8.714983 5.416650 0.000000 4 O 4.647685 4.234243 4.799821 0.000000 5 N 5.482226 3.871092 5.596404 2.847806 0.000000 6 N 5.977729 5.174898 6.188853 3.085211 1.352505 7 N 7.665835 5.319709 5.658219 4.506845 2.188586 8 N 2.551354 5.245482 7.415394 2.764060 4.375494 9 N 9.341984 12.661354 13.162478 9.004836 10.139830 10 C 7.255102 5.837285 6.174189 4.069219 2.084599 11 C 6.630294 4.014013 5.260131 3.820491 1.343540 12 C 4.117944 2.996432 5.825984 2.421318 1.449210 13 C 4.045216 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875233 2.438870 3.849320 15 C 3.697732 3.804024 5.594879 2.960445 5.057135 16 C 1.734535 4.218259 7.165791 2.938628 4.278126 17 C 1.718370 6.332991 9.531384 4.986317 5.953855 18 C 2.540022 6.338336 8.789154 4.083017 5.355358 19 C 8.187359 11.551358 12.266427 7.976356 9.148566 20 C 3.984786 7.620185 9.489794 4.756258 6.054326 21 C 4.699644 8.700293 10.839418 6.072287 7.038806 22 C 6.072253 9.922800 11.637147 6.956659 7.940638 23 C 6.758154 10.190895 11.222984 6.760366 7.982928 24 C 6.291547 9.291989 9.926329 5.609522 7.129999 25 C 4.977345 7.977246 8.988298 4.475763 6.116477 26 C 5.273668 2.369966 3.620787 2.360646 3.012766 27 C 6.427592 3.618424 2.346101 2.654525 3.657217 28 C 7.590324 4.070281 1.346371 4.037357 4.668661 29 C 7.836051 3.613990 2.350091 4.948532 5.139287 30 C 6.924167 2.343784 3.605895 4.797233 4.700451 31 C 5.610805 1.356928 4.059894 3.683476 3.672298 32 H 8.043549 6.911486 6.816627 4.792593 3.126666 33 H 6.810124 3.412983 5.072923 4.313371 2.133313 34 H 4.118316 4.772389 5.745003 0.977321 3.240424 35 H 2.847628 2.278100 6.220823 3.355078 4.117230 36 H 2.453610 7.246237 10.609985 6.049181 6.882157 37 H 4.423349 8.706475 11.363595 6.572377 7.290173 38 H 6.768852 10.780675 12.682824 7.975943 8.785693 39 H 7.115208 9.734195 9.768870 5.796909 7.455412 40 H 4.919323 7.364954 7.983809 3.631718 5.625169 41 H 6.569767 4.507229 2.584536 2.261186 3.778254 42 H 8.867650 4.502956 2.590950 5.991512 6.106626 43 H 7.360455 2.554612 4.506179 5.763676 5.426616 44 H 4.183679 2.295774 6.144687 3.359310 2.073718 45 H 3.538498 3.824736 6.766939 2.721898 2.044207 46 H 4.193565 4.642370 5.468556 2.623274 5.181301 47 H 3.433493 4.388078 6.569961 3.939848 5.961138 48 H 4.592873 3.471898 4.882124 3.367057 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446280 6.433058 0.000000 9 N 9.149668 11.238027 7.628201 0.000000 10 C 1.317537 1.358380 5.739672 9.921909 0.000000 11 C 2.200613 1.319532 5.666052 11.312283 2.087780 12 C 2.439961 3.603120 3.364700 10.017240 3.477301 13 C 3.301193 4.419312 2.967040 9.999653 4.296972 14 C 4.615595 5.900734 2.476407 10.045315 5.734074 15 C 5.743597 6.938586 3.180573 10.374826 6.788863 16 C 4.730067 6.442856 1.300684 8.885558 5.999748 17 C 6.069577 8.068458 2.302822 7.749391 7.381695 18 C 5.264903 7.383020 1.381667 6.857042 6.568140 19 C 8.225391 10.371408 6.488109 1.157412 9.082919 20 C 5.638392 7.871966 2.467404 5.383559 6.859839 21 C 6.541985 8.786739 3.729541 4.825831 7.718030 22 C 7.256032 9.501064 4.874457 3.505118 8.324545 23 C 7.174948 9.385361 5.086530 2.591370 8.152604 24 C 6.358944 8.532210 4.254287 3.505622 7.340954 25 C 5.538197 7.736835 2.876152 4.827002 6.653693 26 C 4.022534 4.375437 4.426657 11.337052 4.657480 27 C 4.394856 4.490084 5.188096 11.514244 4.783106 28 C 5.475417 5.062814 6.534027 12.829533 5.626633 29 C 6.165472 5.513499 7.204906 13.912950 6.296400 30 C 5.906852 5.416538 6.681884 13.776341 6.201189 31 C 4.902550 4.865366 5.356505 12.553124 5.429393 32 H 2.098306 2.151006 6.362244 9.626184 1.081066 33 H 3.229541 2.145963 6.159866 12.257969 3.146822 34 H 3.250979 5.040516 1.919403 8.150763 4.394057 35 H 5.092225 6.131473 3.316626 10.936888 6.147817 36 H 6.944530 8.962999 3.345285 7.701480 8.241107 37 H 6.912701 9.107593 4.065506 5.629621 8.111740 38 H 8.083616 10.306690 5.830597 3.487353 9.119188 39 H 6.614368 8.679293 4.894442 3.488307 7.477637 40 H 5.132607 7.229397 2.532397 5.639946 6.226981 41 H 4.190523 4.564307 4.939431 10.715974 4.592722 42 H 7.110791 6.237345 8.277522 14.915193 7.119307 43 H 6.700326 6.081480 7.437695 14.683024 6.966194 44 H 3.266166 3.955062 4.073604 10.944305 4.121105 45 H 2.527585 4.182785 2.756324 9.188846 3.751502 46 H 5.641510 6.970087 3.005511 9.657312 6.672239 47 H 6.642027 7.926303 3.474377 10.554394 7.748527 48 H 6.090404 6.952465 4.187073 11.338861 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799094 2.544394 1.563219 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976867 2.526380 1.506942 2.481671 17 C 7.239313 4.809220 4.825225 3.916771 4.664986 18 C 6.686713 4.391030 4.274906 3.672835 4.350958 19 C 10.358897 8.947563 8.922160 8.919691 9.277966 20 C 7.392104 5.362218 5.284751 4.937131 5.489379 21 C 8.368782 6.395389 6.521784 6.142927 6.775347 22 C 9.241261 7.469244 7.585890 7.340146 7.892927 23 C 9.242784 7.657930 7.619933 7.538551 7.942944 24 C 8.368322 6.821655 6.596034 6.599902 6.886223 25 C 7.400621 5.630744 5.344970 5.240327 5.575348 26 C 3.313268 2.515617 1.525462 2.537334 2.997962 27 C 3.739379 3.584011 2.536381 3.621035 3.662625 28 C 4.396831 4.719114 3.806072 4.763638 4.651823 29 C 4.696345 5.076618 4.348426 5.118540 5.091746 30 C 4.358714 4.386319 3.844261 4.417078 4.634070 31 C 3.668599 3.103781 2.557277 3.122684 3.614829 32 H 3.131499 4.464129 5.221925 6.638113 7.639218 33 H 1.080373 2.860539 3.598412 4.874906 5.922680 34 H 4.402958 2.664278 1.930553 2.481555 3.076705 35 H 4.909631 2.738041 2.163825 1.091717 2.153292 36 H 8.162179 5.770360 5.884761 4.952557 5.661499 37 H 8.609169 6.547608 6.810464 6.305235 7.047586 38 H 10.073007 8.327162 8.544877 8.268947 8.869991 39 H 8.618450 7.278205 6.937995 7.076285 7.229315 40 H 6.860636 5.149812 4.633905 4.619332 4.804907 41 H 4.035633 3.830584 2.733479 3.865119 3.816591 42 H 5.526369 6.123575 5.431235 6.168405 6.054537 43 H 4.998981 5.062658 4.689747 5.088637 5.344820 44 H 2.720011 1.089653 2.184922 2.812923 4.225005 45 H 3.297557 1.089277 2.176728 2.737806 4.183527 46 H 6.080236 4.222731 2.784163 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161079 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761812 10.288133 6.767201 27 C 4.877260 7.243171 6.561537 10.529916 7.377565 28 C 6.126795 8.530546 7.910204 11.865511 8.754877 29 C 6.576017 8.989349 8.553839 12.909686 9.549054 30 C 5.870177 8.219174 7.962876 12.722578 9.092995 31 C 4.531499 6.861738 6.611892 11.479013 7.764488 32 H 6.786234 7.985484 7.083665 8.881480 7.164869 33 H 5.739794 7.647120 7.230562 11.274415 8.085671 34 H 2.440166 4.189442 3.174841 7.094356 3.780337 35 H 2.120360 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820195 2.742026 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644115 2.672999 3.401445 39 H 6.184532 5.870666 4.631904 2.673274 3.401507 40 H 3.784653 4.022170 2.686876 4.590108 2.148096 41 H 4.899689 7.145389 6.290317 9.774557 6.919999 42 H 7.639167 10.054615 9.629359 13.927627 10.618843 43 H 6.510982 8.775594 8.659549 13.611217 9.864636 44 H 3.387404 5.160520 5.010285 9.858598 6.122771 45 H 2.569723 3.956271 3.547281 8.105660 4.479170 46 H 2.769324 4.791367 4.198135 8.597403 5.102155 47 H 2.685118 4.464728 4.392234 9.448137 5.588234 48 H 3.436938 5.698739 5.407191 10.257769 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031671 9.070635 9.025596 7.925005 6.718405 27 C 8.702103 9.608972 9.365623 8.151583 7.069298 28 C 10.082205 10.990375 10.724509 9.489507 8.430289 29 C 10.838902 11.846026 11.706389 10.526761 9.387012 30 C 10.316522 11.422560 11.444980 10.360294 9.132852 31 C 8.963026 10.091847 10.173762 9.140345 7.882251 32 H 7.933121 8.371692 8.094770 7.336763 6.840983 33 H 9.088245 10.046469 10.107266 9.217210 8.168680 34 H 5.104758 5.995505 5.839043 4.726591 3.538843 35 H 6.797027 8.065429 8.393813 7.543032 6.170842 36 H 2.929252 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263449 9.056072 8.681114 7.414163 6.432777 42 H 11.915610 12.911992 12.743965 11.543905 10.425613 43 H 11.040870 12.198990 12.304973 11.266957 10.007024 44 H 7.076613 8.228814 8.539778 7.771854 6.543390 45 H 5.409852 6.502981 6.797826 6.086181 4.904923 46 H 6.455272 7.445005 7.325347 6.172335 4.940653 47 H 6.782681 7.941605 8.097417 7.135862 5.821778 48 H 7.837340 8.942433 8.944955 7.838041 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625829 5.612862 6.429521 7.189281 7.200358 33 H 3.166054 3.689828 4.094489 4.083597 3.606110 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094281 36 H 7.308991 8.318831 9.600984 10.029784 9.215794 37 H 8.331414 9.142333 10.508210 11.150997 10.504457 38 H 10.045915 10.630007 12.013163 12.838784 12.368833 39 H 8.148948 8.191562 9.476938 10.606755 10.581674 40 H 5.904849 6.139093 7.478018 8.484421 8.322700 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988214 4.920623 4.975769 4.040425 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319639 3.649049 4.727767 5.433471 5.217276 47 H 4.007836 4.724256 5.633812 5.956963 5.404927 48 H 2.671945 3.194768 3.927324 4.236444 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466183 0.000000 33 H 3.108865 4.161424 0.000000 34 H 4.434558 5.024657 4.982096 0.000000 35 H 2.827979 7.126649 4.779803 3.483582 0.000000 36 H 7.861023 8.796477 8.574209 5.230106 5.211526 37 H 9.129041 8.394218 9.261518 5.632526 6.806430 38 H 11.022689 9.124389 10.880897 7.017702 8.931497 39 H 9.437546 7.383271 9.494045 5.012704 8.081810 40 H 7.130679 6.480369 7.591278 2.756623 5.632993 41 H 3.363420 5.278908 4.253259 3.182830 4.521330 42 H 3.383811 7.967549 4.847941 6.933366 6.052488 43 H 2.132504 7.986101 4.103012 6.554082 4.562786 44 H 2.800206 5.158835 2.677561 3.644837 2.561070 45 H 4.099030 4.602617 3.783848 2.559403 3.028849 46 H 4.242165 7.415416 6.259525 2.653513 3.060122 47 H 4.428737 8.596353 6.840298 3.881578 2.514093 48 H 3.069375 7.887894 5.750522 3.754530 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317032 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814949 10.099469 7.351516 5.456610 42 H 11.091050 12.233251 13.909940 11.582885 9.502761 43 H 9.723362 11.144996 13.113394 11.541162 9.239242 44 H 6.056175 7.087161 9.032613 8.286760 6.107817 45 H 4.864733 5.513096 7.318781 6.656055 4.598827 46 H 5.798912 6.885438 8.468962 6.399614 4.061907 47 H 5.351686 6.963062 8.869705 7.555559 5.164545 48 H 6.691900 8.110856 9.929643 8.105689 5.719914 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478994 5.974883 4.514108 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490857 6.387170 6.050625 4.763285 4.411684 47 H 4.893547 6.870052 5.983101 4.908915 4.829181 48 H 3.557993 5.131489 4.544768 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495308879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000030 0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2424 2216. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2282 255. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000195 0.000000730 0.000000302 2 9 0.000000260 0.000001178 0.000000661 3 9 -0.000000415 0.000000391 -0.000000066 4 8 -0.000000118 0.000000044 -0.000000271 5 7 0.000000328 -0.000000323 0.000000400 6 7 0.000001066 -0.000000740 0.000000583 7 7 0.000000957 -0.000000875 0.000000655 8 7 -0.000000317 0.000000094 -0.000000168 9 7 -0.000000574 -0.000002086 -0.000001217 10 6 0.000000857 -0.000000406 -0.000000145 11 6 0.000001312 0.000000262 0.000000378 12 6 0.000000483 0.000000182 0.000000345 13 6 -0.000000096 0.000000123 0.000000211 14 6 -0.000000127 0.000000721 0.000000064 15 6 -0.000000690 0.000000815 -0.000000081 16 6 0.000000227 0.000000432 0.000000291 17 6 -0.000000017 0.000000208 0.000000089 18 6 -0.000000086 -0.000000025 -0.000000165 19 6 -0.000000144 -0.000001912 -0.000000762 20 6 -0.000000254 -0.000000535 -0.000000387 21 6 -0.000000076 -0.000000701 -0.000000388 22 6 -0.000000429 -0.000001065 -0.000000541 23 6 -0.000000342 -0.000001362 -0.000000790 24 6 -0.000000480 -0.000001070 -0.000000956 25 6 -0.000000543 -0.000000670 -0.000000538 26 6 0.000000154 0.000000584 0.000000240 27 6 -0.000000166 0.000000347 0.000000056 28 6 -0.000000269 0.000000622 0.000000044 29 6 0.000000009 0.000000930 0.000000412 30 6 0.000000132 0.000001133 0.000000530 31 6 0.000000203 0.000000981 0.000000352 32 1 0.000000915 -0.000001229 0.000000165 33 1 0.000000903 0.000000198 0.000000680 34 1 -0.000000189 -0.000000195 -0.000000014 35 1 -0.000000000 0.000000951 0.000000397 36 1 -0.000000084 0.000000223 0.000000083 37 1 0.000000037 -0.000000569 -0.000000143 38 1 -0.000000078 -0.000001318 -0.000000501 39 1 -0.000000585 -0.000001309 -0.000000942 40 1 -0.000000471 -0.000000557 -0.000000583 41 1 -0.000000307 0.000000068 -0.000000127 42 1 -0.000000069 0.000001090 0.000000398 43 1 0.000000263 0.000001441 0.000000745 44 1 0.000000647 0.000000490 0.000000599 45 1 0.000000538 0.000000039 0.000000402 46 1 -0.000000758 0.000000583 -0.000000239 47 1 -0.000000759 0.000001065 -0.000000057 48 1 -0.000000653 0.000001021 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000127 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= 2.73D-12 DEPred=-2.42D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.48700951D-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= 2.87415801D-03 Quartic linear search produced a step of -0.47449. Iteration 1 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 -0.00000 0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 -0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 -0.00000 -0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 -0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 0.00000 -0.00000 1.56251 A2 1.86265 0.00000 -0.00000 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-0.00000 0.00000 0.00429 D101 -3.12677 -0.00000 -0.00000 -0.00000 -0.00000 -3.12678 D102 0.01497 -0.00000 -0.00000 0.00000 -0.00000 0.01497 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 -0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.599288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.926417 6.673788 2 9 0 -1.988851 10.819401 2.821672 3 9 0 2.368148 9.375479 -0.054392 4 8 0 1.084417 8.418272 4.470435 5 7 0 1.125785 11.197755 5.089107 6 7 0 2.143746 10.918684 5.934771 7 7 0 2.701441 12.623940 4.566414 8 7 0 -0.492434 7.381504 6.490008 9 7 0 3.769469 4.254674 11.989880 10 6 0 3.060367 11.797180 5.582699 11 6 0 1.479455 12.213718 4.284225 12 6 0 -0.101775 10.427965 5.116086 13 6 0 -0.055049 9.191347 4.179925 14 6 0 -1.351271 8.339415 4.374021 15 6 0 -1.369238 7.118144 3.444038 16 6 0 -1.478483 7.879640 5.803461 17 6 0 -2.193907 7.228552 8.034218 18 6 0 -0.874598 7.012624 7.765500 19 6 0 2.985455 4.722423 11.278447 20 6 0 0.120966 6.429658 8.682225 21 6 0 -0.114479 6.371218 10.060155 22 6 0 0.818235 5.809914 10.914100 23 6 0 2.013891 5.301715 10.397130 24 6 0 2.264378 5.361680 9.023632 25 6 0 1.322403 5.922161 8.177885 26 6 0 0.070072 9.649268 2.730205 27 6 0 1.179238 9.294622 1.966534 28 6 0 1.283830 9.733946 0.658679 29 6 0 0.321191 10.524503 0.058039 30 6 0 -0.790607 10.885542 0.808426 31 6 0 -0.892531 10.445721 2.114777 32 1 0 4.019160 11.848614 6.079462 33 1 0 0.823873 12.619184 3.527246 34 1 0 0.912125 7.972867 5.323129 35 1 0 -2.207682 8.975055 4.140855 36 1 0 -2.744179 7.002726 8.934820 37 1 0 -1.027554 6.781977 10.475301 38 1 0 0.628906 5.770725 11.980350 39 1 0 3.191612 4.967452 8.624421 40 1 0 1.511118 5.963265 7.112425 41 1 0 1.954121 8.677044 2.399298 42 1 0 0.441629 10.846931 -0.968926 43 1 0 -1.578960 11.502568 0.394469 44 1 0 -0.929810 11.080977 4.841721 45 1 0 -0.239753 10.104715 6.147103 46 1 0 -0.487255 6.499179 3.616920 47 1 0 -2.260349 6.514497 3.627478 48 1 0 -1.377490 7.428149 2.397804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918012 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647688 4.234243 4.799820 0.000000 5 N 5.482245 3.871094 5.596404 2.847805 0.000000 6 N 5.977747 5.174901 6.188854 3.085210 1.352506 7 N 7.665855 5.319711 5.658219 4.506843 2.188586 8 N 2.551354 5.245483 7.415392 2.764058 4.375491 9 N 9.341984 12.661356 13.162478 9.004837 10.139827 10 C 7.255121 5.837288 6.174189 4.069218 2.084599 11 C 6.630314 4.014016 5.260131 3.820490 1.343540 12 C 4.117963 2.996434 5.825984 2.421318 1.449209 13 C 4.045222 2.869669 4.882134 1.407275 2.499331 14 C 2.847135 2.994433 5.875232 2.438870 3.849319 15 C 3.697721 3.804020 5.594875 2.960446 5.057135 16 C 1.734535 4.218262 7.165790 2.938628 4.278130 17 C 1.718370 6.333000 9.531383 4.986320 5.953873 18 C 2.540022 6.338340 8.789153 4.083019 5.355365 19 C 8.187359 11.551360 12.266427 7.976357 9.148564 20 C 3.984786 7.620188 9.489793 4.756259 6.054329 21 C 4.699643 8.700302 10.839423 6.072294 7.038823 22 C 6.072252 9.922807 11.637152 6.956666 7.940652 23 C 6.758154 10.190897 11.222984 6.760367 7.982927 24 C 6.291547 9.291985 9.926323 5.609516 7.129983 25 C 4.977345 7.977242 8.988291 4.475756 6.116461 26 C 5.273673 2.369966 3.620786 2.360646 3.012766 27 C 6.427594 3.618425 2.346101 2.654525 3.657217 28 C 7.590325 4.070281 1.346371 4.037357 4.668662 29 C 7.836054 3.613990 2.350091 4.948532 5.139289 30 C 6.924173 2.343784 3.605895 4.797233 4.700454 31 C 5.610812 1.356928 4.059894 3.683476 3.672300 32 H 8.043568 6.911488 6.816627 4.792592 3.126666 33 H 6.810143 3.412985 5.072922 4.313369 2.133313 34 H 4.118319 4.772390 5.745003 0.977321 3.240420 35 H 2.847629 2.278101 6.220825 3.355078 4.117229 36 H 2.453610 7.246248 10.609984 6.049185 6.882179 37 H 4.423348 8.706488 11.363604 6.572389 7.290202 38 H 6.768851 10.780686 12.682833 7.975953 8.785714 39 H 7.115209 9.734187 9.768858 5.796897 7.455384 40 H 4.919324 7.364945 7.983795 3.631700 5.625138 41 H 6.569767 4.507229 2.584536 2.261185 3.778253 42 H 8.867652 4.502956 2.590950 5.991512 6.106628 43 H 7.360462 2.554612 4.506179 5.763676 5.426618 44 H 4.183701 2.295776 6.144686 3.359310 2.073718 45 H 3.538519 3.824737 6.766940 2.721899 2.044207 46 H 4.193558 4.642362 5.468542 2.623272 5.181297 47 H 3.433473 4.388079 6.569959 3.939846 5.961137 48 H 4.592861 3.471890 4.882127 3.367065 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446276 6.433054 0.000000 9 N 9.149664 11.238022 7.628202 0.000000 10 C 1.317537 1.358380 5.739669 9.921904 0.000000 11 C 2.200613 1.319532 5.666049 11.312279 2.087780 12 C 2.439962 3.603120 3.364698 10.017239 3.477301 13 C 3.301193 4.419312 2.967038 9.999653 4.296972 14 C 4.615594 5.900733 2.476408 10.045317 5.734073 15 C 5.743597 6.938584 3.180578 10.374834 6.788862 16 C 4.730070 6.442859 1.300684 8.885559 5.999751 17 C 6.069595 8.068477 2.302822 7.749391 7.381714 18 C 5.264910 7.383027 1.381667 6.857042 6.568147 19 C 8.225388 10.371404 6.488110 1.157412 9.082915 20 C 5.638395 7.871969 2.467405 5.383559 6.859842 21 C 6.542004 8.786759 3.729541 4.825831 7.718051 22 C 7.256048 9.501081 4.874458 3.505118 8.324563 23 C 7.174946 9.385359 5.086530 2.591370 8.152602 24 C 6.358924 8.532189 4.254286 3.505622 7.340932 25 C 5.538178 7.736816 2.876151 4.827002 6.653673 26 C 4.022534 4.375437 4.426656 11.337053 4.657480 27 C 4.394856 4.490082 5.188094 11.514245 4.783105 28 C 5.475418 5.062814 6.534026 12.829534 5.626633 29 C 6.165474 5.513500 7.204905 13.912951 6.296401 30 C 5.906855 5.416540 6.681883 13.776342 6.201191 31 C 4.902552 4.865367 5.356505 12.553125 5.429395 32 H 2.098305 2.151006 6.362240 9.626178 1.081065 33 H 3.229542 2.145963 6.159863 12.257966 3.146822 34 H 3.250975 5.040512 1.919401 8.150763 4.394052 35 H 5.092224 6.131473 3.316625 10.936888 6.147816 36 H 6.944554 8.963024 3.345285 7.701479 8.241132 37 H 6.912735 9.107628 4.065507 5.629621 8.111776 38 H 8.083641 10.306717 5.830598 3.487353 9.119216 39 H 6.614333 8.679256 4.894441 3.488307 7.477598 40 H 5.132569 7.229360 2.532396 5.639946 6.226941 41 H 4.190522 4.564304 4.939429 10.715974 4.592719 42 H 7.110793 6.237347 8.277521 14.915194 7.119309 43 H 6.700329 6.081484 7.437695 14.683025 6.966196 44 H 3.266166 3.955062 4.073604 10.944305 4.121105 45 H 2.527587 4.182785 2.756322 9.188845 3.751504 46 H 5.641509 6.970080 3.005522 9.657327 6.672235 47 H 6.642026 7.926302 3.474378 10.554395 7.748525 48 H 6.090408 6.952467 4.187079 11.338873 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462756 2.976871 2.526382 1.506942 2.481671 17 C 7.239331 4.809236 4.825231 3.916771 4.664979 18 C 6.686720 4.391037 4.274909 3.672836 4.350958 19 C 10.358894 8.947563 8.922161 8.919693 9.277973 20 C 7.392108 5.362221 5.284753 4.937132 5.489382 21 C 8.368799 6.395402 6.521791 6.142929 6.775347 22 C 9.241275 7.469255 7.585896 7.340148 7.892929 23 C 9.242782 7.657931 7.619933 7.538553 7.942951 24 C 8.368304 6.821645 6.596028 6.599902 6.886232 25 C 7.400605 5.630734 5.344963 5.240327 5.575357 26 C 3.313268 2.515617 1.525463 2.537334 2.997959 27 C 3.739377 3.584011 2.536381 3.621034 3.662622 28 C 4.396831 4.719115 3.806072 4.763637 4.651819 29 C 4.696347 5.076619 4.348426 5.118539 5.091741 30 C 4.358716 4.386320 3.844262 4.417078 4.634065 31 C 3.668600 3.103782 2.557277 3.122683 3.614824 32 H 3.131498 4.464129 5.221924 6.638113 7.639217 33 H 1.080373 2.860539 3.598412 4.874906 5.922677 34 H 4.402954 2.664276 1.930553 2.481556 3.076710 35 H 4.909630 2.738040 2.163825 1.091717 2.153292 36 H 8.162202 5.770380 5.884768 4.952556 5.661490 37 H 8.609200 6.547631 6.810476 6.305238 7.047583 38 H 10.073031 8.327179 8.544886 8.268949 8.869991 39 H 8.618419 7.278187 6.937985 7.076285 7.229328 40 H 6.860604 5.149790 4.633891 4.619331 4.804920 41 H 4.035631 3.830583 2.733478 3.865118 3.816591 42 H 5.526371 6.123577 5.431235 6.168404 6.054531 43 H 4.998984 5.062659 4.689747 5.088636 5.344814 44 H 2.720011 1.089653 2.184922 2.812924 4.225005 45 H 3.297557 1.089277 2.176729 2.737806 4.183528 46 H 6.080230 4.222730 2.784159 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244455 2.834373 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737586 6.605414 5.699634 0.000000 20 C 3.598328 2.533136 1.473561 4.226147 0.000000 21 C 4.717551 3.027121 2.500925 3.716497 1.399122 22 C 5.973049 4.402187 3.771721 2.451984 2.418994 23 C 6.320140 5.196308 4.265684 1.433958 2.792190 24 C 5.542439 4.933605 3.763201 2.452099 2.418956 25 C 4.161079 3.753896 2.487164 3.717338 1.398343 26 C 3.869691 6.254440 5.761814 10.288134 6.767202 27 C 4.877259 7.243172 6.561537 10.529917 7.377565 28 C 6.126794 8.530547 7.910204 11.865512 8.754877 29 C 6.576017 8.989352 8.553840 12.909686 9.549054 30 C 5.870178 8.219179 7.962878 12.722579 9.092996 31 C 4.531501 6.861745 6.611895 11.479014 7.764490 32 H 6.786236 7.985502 7.083671 8.881474 7.164872 33 H 5.739797 7.647137 7.230569 11.274413 8.085674 34 H 2.440167 4.189444 3.174842 7.094357 3.780338 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597050 2.932791 37 H 4.820196 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066112 4.644115 2.672999 3.401445 39 H 6.184532 5.870666 4.631904 2.673275 3.401507 40 H 3.784653 4.022172 2.686876 4.590108 2.148096 41 H 4.899688 7.145389 6.290316 9.774557 6.919998 42 H 7.639166 10.054617 9.629360 13.927627 10.618844 43 H 6.510983 8.775600 8.659552 13.611218 9.864638 44 H 3.387410 5.160539 5.010293 9.858598 6.122775 45 H 2.569728 3.956291 3.547290 8.105660 4.479175 46 H 2.769326 4.791365 4.198140 8.597417 5.102164 47 H 2.685113 4.464711 4.392227 9.448138 5.588230 48 H 3.436938 5.698731 5.407192 10.257780 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070641 9.025597 7.925000 6.718399 27 C 8.702109 9.608978 9.365623 8.151576 7.069291 28 C 10.082210 10.990381 10.724509 9.489501 8.430282 29 C 10.838908 11.846032 11.706390 10.526756 9.387006 30 C 10.316529 11.422566 11.444980 10.360289 9.132847 31 C 8.963034 10.091854 10.173763 9.140340 7.882246 32 H 7.933143 8.371711 8.094767 7.336737 6.840959 33 H 9.088261 10.046482 10.107265 9.217195 8.168666 34 H 5.104764 5.995510 5.839044 4.726586 3.538835 35 H 6.797028 8.065429 8.393812 7.543031 6.170841 36 H 2.929250 4.246310 5.260325 5.271296 4.275238 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263454 9.056077 8.681114 7.414156 6.432769 42 H 11.915615 12.911997 12.743965 11.543899 10.425607 43 H 11.040877 12.198996 12.304975 11.266953 10.007019 44 H 7.076627 8.228825 8.539779 7.771846 6.543382 45 H 5.409868 6.502993 6.797827 6.086171 4.904913 46 H 6.455278 7.445014 7.325360 6.172352 4.940669 47 H 6.782671 7.941598 8.097417 7.135868 5.821784 48 H 7.837342 8.942437 8.944965 7.838054 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612861 6.429521 7.189282 7.200360 33 H 3.166053 3.689826 4.094488 4.083599 3.606112 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037452 4.989201 5.046323 4.094282 36 H 7.308997 8.318833 9.600986 10.029788 9.215800 37 H 8.331426 9.142343 10.508220 11.151008 10.504469 38 H 10.045924 10.630016 12.013172 12.838793 12.368843 39 H 8.148938 8.191551 9.476926 10.606744 10.581664 40 H 5.904836 6.139078 7.478004 8.484409 8.322689 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975769 4.040426 45 H 3.461014 4.488534 5.708027 6.129240 5.423523 46 H 3.319629 3.649037 4.727753 5.433456 5.217263 47 H 4.007836 4.724255 5.633811 5.956962 5.404926 48 H 2.671946 3.194773 3.927325 4.236441 3.850211 31 32 33 34 35 31 C 0.000000 32 H 6.466184 0.000000 33 H 3.108866 4.161423 0.000000 34 H 4.434558 5.024652 4.982093 0.000000 35 H 2.827980 7.126647 4.779803 3.483583 0.000000 36 H 7.861030 8.796502 8.574232 5.230109 5.211526 37 H 9.129053 8.394256 9.261546 5.632535 6.806431 38 H 11.022699 9.124420 10.880918 7.017709 8.931498 39 H 9.437537 7.383227 9.494018 5.012694 8.081808 40 H 7.130668 6.480326 7.591250 2.756606 5.632991 41 H 3.363420 5.278906 4.253257 3.182830 4.521331 42 H 3.383811 7.967551 4.847943 6.933366 6.052489 43 H 2.132504 7.986103 4.103015 6.554082 4.562787 44 H 2.800207 5.158835 2.677560 3.644836 2.561070 45 H 4.099031 4.602618 3.783848 2.559401 3.028846 46 H 4.242154 7.415412 6.259517 2.653519 3.060121 47 H 4.428737 8.596351 6.840298 3.881579 2.514096 48 H 3.069370 7.887899 5.750520 3.754541 2.473937 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282698 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221338 8.814958 10.099478 7.351504 5.456594 42 H 11.091053 12.233261 13.909950 11.582874 9.502749 43 H 9.723369 11.145009 13.113404 11.541153 9.239232 44 H 6.056197 7.087185 9.032631 8.286744 6.107799 45 H 4.864756 5.513122 7.318799 6.656037 4.598805 46 H 5.798907 6.885441 8.468969 6.399634 4.061928 47 H 5.351666 6.963046 8.869694 7.555571 5.164560 48 H 6.691890 8.110854 9.929646 8.105706 5.719929 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974883 4.514110 0.000000 45 H 4.571364 7.187004 6.069619 1.770110 0.000000 46 H 3.490847 6.387155 6.050613 4.763283 4.411686 47 H 4.893546 6.870051 5.983101 4.908916 4.829181 48 H 3.558001 5.131485 4.544759 4.417726 4.745071 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724519 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491867882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000001 -0.000007 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2590 2505. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000003 0.000000735 0.000000290 2 9 0.000000342 0.000001130 0.000000643 3 9 -0.000000359 0.000000414 -0.000000087 4 8 -0.000000172 0.000000013 -0.000000128 5 7 0.000000751 -0.000000173 0.000000464 6 7 0.000000600 -0.000000516 0.000000102 7 7 0.000001181 -0.000000347 0.000000407 8 7 -0.000000244 -0.000000111 -0.000000244 9 7 -0.000000426 -0.000002157 -0.000001107 10 6 0.000000917 -0.000000913 0.000000350 11 6 0.000000726 -0.000000332 0.000000587 12 6 0.000000662 0.000000231 0.000000327 13 6 -0.000000001 0.000000301 0.000000119 14 6 -0.000000212 0.000000602 0.000000151 15 6 -0.000000671 0.000000826 -0.000000099 16 6 -0.000000054 0.000000567 0.000000100 17 6 -0.000000053 0.000000384 0.000000086 18 6 -0.000000216 -0.000000073 -0.000000027 19 6 -0.000000574 -0.000001694 -0.000001110 20 6 -0.000000229 -0.000000511 -0.000000359 21 6 -0.000000087 -0.000000723 -0.000000324 22 6 -0.000000018 -0.000001080 -0.000000577 23 6 -0.000000326 -0.000001369 -0.000000710 24 6 -0.000000553 -0.000001249 -0.000000687 25 6 -0.000000399 -0.000000734 -0.000000537 26 6 0.000000089 0.000000584 0.000000223 27 6 -0.000000226 0.000000371 0.000000082 28 6 -0.000000226 0.000000562 0.000000138 29 6 -0.000000015 0.000000985 0.000000348 30 6 0.000000111 0.000001131 0.000000526 31 6 0.000000203 0.000000916 0.000000525 32 1 0.000001035 -0.000001134 0.000000183 33 1 0.000000944 0.000000235 0.000000657 34 1 -0.000000150 -0.000000170 -0.000000133 35 1 -0.000000001 0.000000946 0.000000397 36 1 -0.000000031 0.000000286 0.000000089 37 1 0.000000084 -0.000000433 -0.000000144 38 1 -0.000000025 -0.000001176 -0.000000537 39 1 -0.000000695 -0.000001415 -0.000000961 40 1 -0.000000561 -0.000000673 -0.000000627 41 1 -0.000000304 0.000000091 -0.000000156 42 1 -0.000000064 0.000001111 0.000000391 43 1 0.000000260 0.000001437 0.000000734 44 1 0.000000642 0.000000445 0.000000599 45 1 0.000000534 0.000000041 0.000000343 46 1 -0.000000779 0.000000559 -0.000000225 47 1 -0.000000778 0.000001057 -0.000000089 48 1 -0.000000636 0.000001020 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000111 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= 4.32D-11 DEPred=-3.60D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.38641328D-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= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 -0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14208 0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 -0.00000 0.00000 -0.00000 -0.00000 2.15740 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27169 -0.00000 0.00000 0.00001 0.00001 1.27171 D6 -0.83568 0.00000 0.00000 0.00001 0.00001 -0.83567 D7 -2.93454 -0.00000 0.00000 0.00001 0.00001 -2.93453 D8 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 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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 0.000038 0.000004 NO Predicted change in Energy=-4.817479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926467 6.673804 2 9 0 -1.988856 10.819384 2.821662 3 9 0 2.368168 9.375496 -0.054381 4 8 0 1.084423 8.418280 4.470442 5 7 0 1.125762 11.197767 5.089108 6 7 0 2.143722 10.918709 5.934777 7 7 0 2.701405 12.623971 4.566421 8 7 0 -0.492434 7.381488 6.490002 9 7 0 3.769459 4.254627 11.989860 10 6 0 3.060335 11.797214 5.582709 11 6 0 1.479424 12.213734 4.284227 12 6 0 -0.101790 10.427963 5.116084 13 6 0 -0.055048 9.191345 4.179924 14 6 0 -1.351264 8.339402 4.374016 15 6 0 -1.369211 7.118125 3.444042 16 6 0 -1.478478 7.879641 5.803460 17 6 0 -2.193892 7.228603 8.034235 18 6 0 -0.874593 7.012636 7.765504 19 6 0 2.985447 4.722385 11.278432 20 6 0 0.120968 6.429656 8.682224 21 6 0 -0.114451 6.371262 10.060160 22 6 0 0.818260 5.809946 10.914101 23 6 0 2.013887 5.301689 10.397119 24 6 0 2.264347 5.361608 9.023615 25 6 0 1.322376 5.922102 8.177872 26 6 0 0.070076 9.649266 2.730204 27 6 0 1.179248 9.294629 1.966539 28 6 0 1.283844 9.733954 0.658685 29 6 0 0.321202 10.524504 0.058040 30 6 0 -0.790602 10.885534 0.808422 31 6 0 -0.892529 10.445712 2.114772 32 1 0 4.019126 11.848660 6.079475 33 1 0 0.823841 12.619193 3.527245 34 1 0 0.912127 7.972865 5.323129 35 1 0 -2.207679 8.975033 4.140839 36 1 0 -2.744159 7.002803 8.934846 37 1 0 -1.027502 6.782066 10.475314 38 1 0 0.628952 5.770793 11.980356 39 1 0 3.191558 4.967335 8.624395 40 1 0 1.511070 5.963172 7.112408 41 1 0 1.954134 8.677057 2.399306 42 1 0 0.441642 10.846934 -0.968924 43 1 0 -1.578959 11.502554 0.394461 44 1 0 -0.929831 11.080967 4.841715 45 1 0 -0.239766 10.104714 6.147101 46 1 0 -0.487228 6.499165 3.616940 47 1 0 -2.260322 6.514475 3.627474 48 1 0 -1.377451 7.428123 2.397806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917987 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647679 4.234243 4.799821 0.000000 5 N 5.482197 3.871089 5.596403 2.847807 0.000000 6 N 5.977701 5.174896 6.188853 3.085212 1.352506 7 N 7.665805 5.319705 5.658220 4.506847 2.188586 8 N 2.551354 5.245486 7.415394 2.764062 4.375505 9 N 9.341984 12.661362 13.162472 9.004837 10.139858 10 C 7.255073 5.837282 6.174188 4.069221 2.084599 11 C 6.630264 4.014010 5.260132 3.820494 1.343540 12 C 4.117916 2.996431 5.825984 2.421318 1.449210 13 C 4.045205 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994434 5.875233 2.438871 3.849320 15 C 3.697750 3.804029 5.594881 2.960443 5.057135 16 C 1.734534 4.218257 7.165792 2.938627 4.278122 17 C 1.718370 6.332982 9.531383 4.986312 5.953834 18 C 2.540022 6.338335 8.789153 4.083015 5.355356 19 C 8.187359 11.551365 12.266423 7.976356 9.148592 20 C 3.984786 7.620187 9.489792 4.756257 6.054335 21 C 4.699645 8.700290 10.839408 6.072276 7.038796 22 C 6.072254 9.922799 11.637137 6.956651 7.940637 23 C 6.758154 10.190901 11.222980 6.760366 7.982950 24 C 6.291546 9.292001 9.926333 5.609533 7.130041 25 C 4.977343 7.977256 8.988304 4.475776 6.116516 26 C 5.273660 2.369966 3.620787 2.360646 3.012765 27 C 6.427589 3.618424 2.346101 2.654526 3.657217 28 C 7.590321 4.070281 1.346371 4.037358 4.668660 29 C 7.836047 3.613990 2.350091 4.948532 5.139285 30 C 6.924160 2.343784 3.605895 4.797234 4.700449 31 C 5.610796 1.356928 4.059894 3.683476 3.672296 32 H 8.043521 6.911483 6.816626 4.792596 3.126666 33 H 6.810094 3.412978 5.072924 4.313373 2.133313 34 H 4.118310 4.772390 5.745002 0.977321 3.240432 35 H 2.847626 2.278100 6.220822 3.355078 4.117230 36 H 2.453611 7.246226 10.609984 6.049175 6.882130 37 H 4.423351 8.706465 11.363580 6.572360 7.290142 38 H 6.768854 10.780671 12.682810 7.975930 8.785680 39 H 7.115206 9.734211 9.768880 5.796928 7.455471 40 H 4.919320 7.364969 7.983823 3.631745 5.625228 41 H 6.569765 4.507229 2.584536 2.261186 3.778256 42 H 8.867647 4.502956 2.590950 5.991512 6.106624 43 H 7.360448 2.554612 4.506179 5.763677 5.426612 44 H 4.183646 2.295773 6.144688 3.359310 2.073718 45 H 3.538466 3.824737 6.766939 2.721897 2.044206 46 H 4.193583 4.642374 5.468562 2.623272 5.181300 47 H 3.433523 4.388082 6.569964 3.939846 5.961138 48 H 4.592890 3.471904 4.882125 3.367054 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446293 6.433070 0.000000 9 N 9.149702 11.238065 7.628200 0.000000 10 C 1.317537 1.358380 5.739685 9.921949 0.000000 11 C 2.200613 1.319532 5.666063 11.312313 2.087780 12 C 2.439961 3.603120 3.364709 10.017258 3.477301 13 C 3.301194 4.419313 2.967043 9.999657 4.296972 14 C 4.615595 5.900734 2.476405 10.045311 5.734074 15 C 5.743597 6.938587 3.180561 10.374804 6.788863 16 C 4.730065 6.442853 1.300684 8.885557 5.999745 17 C 6.069556 8.068436 2.302822 7.749391 7.381673 18 C 5.264902 7.383019 1.381667 6.857042 6.568139 19 C 8.225423 10.371442 6.488108 1.157412 9.082955 20 C 5.638404 7.871977 2.467404 5.383559 6.859851 21 C 6.541973 8.786728 3.729539 4.825831 7.718018 22 C 7.256030 9.501063 4.874455 3.505118 8.324543 23 C 7.174976 9.385389 5.086529 2.591370 8.152635 24 C 6.358998 8.532263 4.254286 3.505621 7.341013 25 C 5.538246 7.736882 2.876152 4.827001 6.653745 26 C 4.022534 4.375437 4.426659 11.337054 4.657479 27 C 4.394856 4.490085 5.188096 11.514242 4.783107 28 C 5.475416 5.062813 6.534028 12.829530 5.626631 29 C 6.165470 5.513495 7.204907 13.912950 6.296397 30 C 5.906850 5.416534 6.681885 13.776344 6.201185 31 C 4.902548 4.865363 5.356508 12.553128 5.429390 32 H 2.098306 2.151006 6.362258 9.626231 1.081066 33 H 3.229542 2.145963 6.159874 12.257997 3.146822 34 H 3.250990 5.040526 1.919403 8.150764 4.394068 35 H 5.092227 6.131473 3.316627 10.936889 6.147818 36 H 6.944502 8.962969 3.345285 7.701481 8.241077 37 H 6.912666 9.107558 4.065503 5.629622 8.111702 38 H 8.083601 10.306674 5.830595 3.487353 9.119171 39 H 6.614443 8.679370 4.894442 3.488306 7.477722 40 H 5.132680 7.229466 2.532398 5.639946 6.227058 41 H 4.190525 4.564310 4.939431 10.715970 4.592724 42 H 7.110788 6.237342 8.277523 14.915192 7.119303 43 H 6.700323 6.081475 7.437697 14.683028 6.966189 44 H 3.266165 3.955062 4.073611 10.944324 4.121105 45 H 2.527584 4.182784 2.756335 9.188865 3.751502 46 H 5.641510 6.970088 3.005496 9.657284 6.672239 47 H 6.642027 7.926304 3.474364 10.554368 7.748527 48 H 6.090403 6.952466 4.187063 11.338839 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799094 2.544393 1.563219 0.000000 15 C 5.897955 3.918815 2.562575 1.535152 0.000000 16 C 5.462748 2.976862 2.526379 1.506942 2.481672 17 C 7.239292 4.809200 4.825217 3.916772 4.664995 18 C 6.686711 4.391026 4.274904 3.672834 4.350955 19 C 10.358925 8.947580 8.922165 8.919688 9.277946 20 C 7.392113 5.362223 5.284752 4.937130 5.489369 21 C 8.368771 6.395380 6.521777 6.142924 6.775341 22 C 9.241259 7.469242 7.585886 7.340143 7.892917 23 C 9.242807 7.657945 7.619936 7.538548 7.942926 24 C 8.368366 6.821683 6.596046 6.599899 6.886199 25 C 7.400660 5.630771 5.344982 5.240326 5.575326 26 C 3.313268 2.515617 1.525462 2.537335 2.997964 27 C 3.739380 3.584012 2.536381 3.621035 3.662626 28 C 4.396831 4.719114 3.806072 4.763639 4.651826 29 C 4.696343 5.076618 4.348426 5.118541 5.091751 30 C 4.358711 4.386318 3.844261 4.417079 4.634075 31 C 3.668596 3.103780 2.557276 3.122685 3.614833 32 H 3.131498 4.464129 5.221926 6.638114 7.639218 33 H 1.080374 2.860539 3.598413 4.874906 5.922681 34 H 4.402967 2.664283 1.930554 2.481552 3.076695 35 H 4.909630 2.738042 2.163825 1.091717 2.153292 36 H 8.162151 5.770336 5.884753 4.952557 5.661511 37 H 8.609138 6.547584 6.810450 6.305232 7.047587 38 H 10.072994 8.327152 8.544868 8.268943 8.869984 39 H 8.618513 7.278245 6.938013 7.076283 7.229285 40 H 6.860695 5.149853 4.633928 4.619330 4.804877 41 H 4.035637 3.830584 2.733479 3.865119 3.816591 42 H 5.526366 6.123575 5.431235 6.168406 6.054542 43 H 4.998976 5.062657 4.689747 5.088638 5.344826 44 H 2.720011 1.089653 2.184922 2.812921 4.225005 45 H 3.297556 1.089277 2.176728 2.737806 4.183526 46 H 6.080238 4.222730 2.784163 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717550 3.027125 2.500925 3.716497 1.399122 22 C 5.973047 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933603 3.763201 2.452099 2.418956 25 C 4.161079 3.753894 2.487164 3.717337 1.398344 26 C 3.869689 6.254431 5.761810 10.288136 6.767201 27 C 4.877260 7.243167 6.561535 10.529915 7.377564 28 C 6.126795 8.530544 7.910202 11.865509 8.754876 29 C 6.576017 8.989346 8.553838 12.909685 9.549053 30 C 5.870176 8.219169 7.962875 12.722581 9.092995 31 C 4.531498 6.861732 6.611890 11.479017 7.764489 32 H 6.786232 7.985462 7.083664 8.881522 7.164882 33 H 5.739789 7.647099 7.230560 11.274440 8.085678 34 H 2.440164 4.189436 3.174839 7.094357 3.780337 35 H 2.120360 4.267170 4.332010 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820194 2.742030 2.723897 4.581599 2.158321 38 H 6.858757 5.066117 4.644115 2.672999 3.401445 39 H 6.184532 5.870664 4.631903 2.673274 3.401507 40 H 3.784652 4.022167 2.686875 4.590109 2.148096 41 H 4.899690 7.145387 6.290315 9.774554 6.919997 42 H 7.639167 10.054612 9.629358 13.927626 10.618843 43 H 6.510981 8.775588 8.659548 13.611220 9.864637 44 H 3.387397 5.160498 5.010280 9.858615 6.122775 45 H 2.569718 3.956248 3.547278 8.105679 4.479177 46 H 2.769324 4.791375 4.198128 8.597376 5.102140 47 H 2.685120 4.464743 4.392232 9.448113 5.588223 48 H 3.436939 5.698747 5.407187 10.257748 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031664 9.070629 9.025598 7.925015 6.718414 27 C 8.702094 9.608964 9.365622 8.151590 7.069306 28 C 10.082196 10.990367 10.724507 9.489513 8.430296 29 C 10.838894 11.846020 11.706389 10.526768 9.387019 30 C 10.316516 11.422556 11.444982 10.360303 9.132860 31 C 8.963021 10.091843 10.173765 9.140355 7.882260 32 H 7.933108 8.371691 8.094805 7.336829 6.841039 33 H 9.088235 10.046467 10.107287 9.217249 8.168714 34 H 5.104749 5.995498 5.839044 4.726601 3.538855 35 H 6.797028 8.065430 8.393814 7.543034 6.170844 36 H 2.929256 4.246315 5.260326 5.271293 4.275235 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263439 9.056062 8.681111 7.414169 6.432784 42 H 11.915602 12.911985 12.743965 11.543911 10.425619 43 H 11.040865 12.198987 12.304977 11.266966 10.007032 44 H 7.076605 8.228812 8.539792 7.771881 6.543414 45 H 5.409844 6.502980 6.797842 6.086212 4.904953 46 H 6.455262 7.444990 7.325323 6.172304 4.940624 47 H 6.782679 7.941597 8.097395 7.135830 5.821749 48 H 7.837334 8.942422 8.944937 7.838017 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612862 6.429519 7.189278 7.200354 33 H 3.166054 3.689830 4.094489 4.083596 3.606106 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046320 4.094280 36 H 7.308985 8.318827 9.600981 10.029781 9.215788 37 H 8.331401 9.142318 10.508196 11.150984 10.504446 38 H 10.045905 10.629994 12.013150 12.838774 12.368825 39 H 8.148964 8.191575 9.476950 10.606767 10.581688 40 H 5.904867 6.139110 7.478033 8.484435 8.322715 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920624 4.975770 4.040425 45 H 3.461014 4.488534 5.708026 6.129239 5.423522 46 H 3.319642 3.649052 4.727772 5.433478 5.217283 47 H 4.007838 4.724257 5.633815 5.956967 5.404931 48 H 2.671947 3.194768 3.927326 4.236449 3.850224 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434558 5.024668 4.982104 0.000000 35 H 2.827978 7.126650 4.779802 3.483581 0.000000 36 H 7.861015 8.796448 8.574182 5.230100 5.211526 37 H 9.129029 8.394178 9.261489 5.632511 6.806430 38 H 11.022682 9.124371 10.880885 7.017691 8.931498 39 H 9.437561 7.383368 9.494101 5.012721 8.081811 40 H 7.130695 6.480452 7.591329 2.756649 5.632994 41 H 3.363420 5.278911 4.253263 3.182829 4.521329 42 H 3.383811 7.967545 4.847939 6.933365 6.052487 43 H 2.132504 7.986096 4.103007 6.554081 4.562785 44 H 2.800206 5.158834 2.677561 3.644841 2.561070 45 H 4.099030 4.602617 3.783848 2.559408 3.028852 46 H 4.242170 7.415416 6.259527 2.653500 3.060122 47 H 4.428741 8.596354 6.840298 3.881569 2.514093 48 H 3.069381 7.887894 5.750524 3.754520 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317040 0.000000 38 H 4.708594 2.455945 0.000000 39 H 6.282694 4.951729 4.298252 0.000000 40 H 4.744374 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814933 10.099455 7.351529 5.456629 42 H 11.091047 12.233238 13.909930 11.582896 9.502775 43 H 9.723355 11.144986 13.113388 11.541176 9.239256 44 H 6.056148 7.087138 9.032605 8.286797 6.107853 45 H 4.864705 5.513071 7.318771 6.656098 4.598871 46 H 5.798923 6.885436 8.468950 6.399576 4.061869 47 H 5.351706 6.963072 8.869702 7.555518 5.164504 48 H 6.691911 8.110856 9.929636 8.105660 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948291 2.524180 0.000000 44 H 4.478995 5.974883 4.514108 0.000000 45 H 4.571364 7.187003 6.069618 1.770110 0.000000 46 H 3.490858 6.387178 6.050632 4.763284 4.411681 47 H 4.893546 6.870057 5.983106 4.908914 4.829180 48 H 3.557990 5.131495 4.544776 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4495830343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000009 0.000017 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3098 756. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000157 0.000000685 0.000000297 2 9 0.000000232 0.000001179 0.000000668 3 9 -0.000000436 0.000000401 -0.000000044 4 8 -0.000000150 0.000000050 -0.000000244 5 7 0.000000589 -0.000000377 0.000000654 6 7 0.000000737 -0.000000700 0.000000127 7 7 0.000001166 -0.000000658 0.000000610 8 7 -0.000000253 0.000000165 -0.000000255 9 7 -0.000000492 -0.000002144 -0.000001135 10 6 0.000000951 -0.000000473 0.000000111 11 6 0.000000876 -0.000000118 0.000000380 12 6 0.000000699 0.000000528 0.000000375 13 6 -0.000000085 0.000000074 0.000000220 14 6 -0.000000082 0.000000811 0.000000018 15 6 -0.000000730 0.000000735 -0.000000054 16 6 0.000000074 0.000000334 0.000000226 17 6 0.000000009 0.000000208 0.000000099 18 6 -0.000000216 -0.000000052 -0.000000031 19 6 -0.000000369 -0.000001764 -0.000000969 20 6 -0.000000243 -0.000000507 -0.000000447 21 6 -0.000000060 -0.000000674 -0.000000276 22 6 -0.000000341 -0.000001055 -0.000000545 23 6 -0.000000241 -0.000001418 -0.000000746 24 6 -0.000000492 -0.000001129 -0.000000835 25 6 -0.000000518 -0.000000725 -0.000000558 26 6 0.000000198 0.000000555 0.000000204 27 6 -0.000000236 0.000000367 0.000000133 28 6 -0.000000201 0.000000618 -0.000000038 29 6 0.000000011 0.000000907 0.000000416 30 6 0.000000080 0.000001148 0.000000574 31 6 0.000000227 0.000000939 0.000000310 32 1 0.000000979 -0.000001214 0.000000182 33 1 0.000000940 0.000000237 0.000000658 34 1 -0.000000157 -0.000000149 -0.000000059 35 1 -0.000000002 0.000000935 0.000000419 36 1 -0.000000083 0.000000231 0.000000076 37 1 0.000000050 -0.000000530 -0.000000150 38 1 -0.000000070 -0.000001267 -0.000000515 39 1 -0.000000628 -0.000001338 -0.000000960 40 1 -0.000000493 -0.000000603 -0.000000596 41 1 -0.000000302 0.000000076 -0.000000121 42 1 -0.000000057 0.000001097 0.000000390 43 1 0.000000269 0.000001443 0.000000745 44 1 0.000000659 0.000000452 0.000000634 45 1 0.000000511 0.000000015 0.000000335 46 1 -0.000000762 0.000000587 -0.000000253 47 1 -0.000000758 0.000001088 -0.000000041 48 1 -0.000000648 0.000001032 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000077 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= -2.64D-11 DEPred=-4.82D-11 R= 5.47D-01 Trust test= 5.47D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.02257243D-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= 2.87415805D-03 Quartic linear search produced a step of -0.31558. Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 -0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 -0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 -0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 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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=-1.507948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978121 7.926459 6.673802 2 9 0 -1.988855 10.819387 2.821662 3 9 0 2.368164 9.375489 -0.054383 4 8 0 1.084422 8.418281 4.470442 5 7 0 1.125768 11.197767 5.089106 6 7 0 2.143729 10.918707 5.934772 7 7 0 2.701413 12.623966 4.566414 8 7 0 -0.492434 7.381494 6.490005 9 7 0 3.769459 4.254630 11.989863 10 6 0 3.060344 11.797210 5.582701 11 6 0 1.479430 12.213733 4.284222 12 6 0 -0.101786 10.427967 5.116084 13 6 0 -0.055048 9.191348 4.179925 14 6 0 -1.351265 8.339407 4.374019 15 6 0 -1.369217 7.118130 3.444045 16 6 0 -1.478478 7.879644 5.803462 17 6 0 -2.193896 7.228593 8.034233 18 6 0 -0.874594 7.012634 7.765505 19 6 0 2.985447 4.722388 11.278434 20 6 0 0.120967 6.429656 8.682225 21 6 0 -0.114461 6.371243 10.060159 22 6 0 0.818250 5.809928 10.914100 23 6 0 2.013887 5.301691 10.397121 24 6 0 2.264356 5.361629 9.023619 25 6 0 1.322385 5.922122 8.177876 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179246 9.294627 1.966539 28 6 0 1.283841 9.733950 0.658684 29 6 0 0.321199 10.524500 0.058038 30 6 0 -0.790604 10.885533 0.808421 31 6 0 -0.892530 10.445713 2.114772 32 1 0 4.019136 11.848653 6.079465 33 1 0 0.823847 12.619192 3.527242 34 1 0 0.912127 7.972869 5.323131 35 1 0 -2.207680 8.975040 4.140845 36 1 0 -2.744164 7.002786 8.934841 37 1 0 -1.027521 6.782031 10.475311 38 1 0 0.628935 5.770760 11.980353 39 1 0 3.191575 4.967373 8.624401 40 1 0 1.511086 5.963207 7.112414 41 1 0 1.954131 8.677055 2.399307 42 1 0 0.441639 10.846928 -0.968926 43 1 0 -1.578960 11.502553 0.394460 44 1 0 -0.929826 11.080972 4.841716 45 1 0 -0.239762 10.104719 6.147101 46 1 0 -0.487234 6.499169 3.616942 47 1 0 -2.260328 6.514482 3.627478 48 1 0 -1.377456 7.428128 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917994 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647681 4.234243 4.799820 0.000000 5 N 5.482210 3.871092 5.596402 2.847806 0.000000 6 N 5.977714 5.174898 6.188850 3.085211 1.352505 7 N 7.665818 5.319707 5.658216 4.506845 2.188586 8 N 2.551354 5.245487 7.415393 2.764062 4.375504 9 N 9.341984 12.661364 13.162472 9.004838 10.139857 10 C 7.255086 5.837284 6.174185 4.069220 2.084599 11 C 6.630277 4.014012 5.260130 3.820492 1.343540 12 C 4.117928 2.996434 5.825984 2.421318 1.449209 13 C 4.045209 2.869669 4.882134 1.407275 2.499331 14 C 2.847137 2.994434 5.875233 2.438870 3.849320 15 C 3.697743 3.804027 5.594880 2.960443 5.057135 16 C 1.734535 4.218259 7.165791 2.938628 4.278125 17 C 1.718370 6.332988 9.531383 4.986315 5.953846 18 C 2.540022 6.338338 8.789153 4.083017 5.355362 19 C 8.187359 11.551367 12.266422 7.976358 9.148592 20 C 3.984786 7.620189 9.489791 4.756258 6.054338 21 C 4.699644 8.700298 10.839414 6.072284 7.038812 22 C 6.072253 9.922806 11.637142 6.956658 7.940651 23 C 6.758154 10.190903 11.222980 6.760368 7.982951 24 C 6.291546 9.291997 9.926327 5.609527 7.130027 25 C 4.977344 7.977252 8.988297 4.475769 6.116502 26 C 5.273664 2.369966 3.620786 2.360646 3.012765 27 C 6.427590 3.618425 2.346101 2.654525 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668660 29 C 7.836049 3.613990 2.350091 4.948532 5.139286 30 C 6.924164 2.343784 3.605895 4.797233 4.700450 31 C 5.610801 1.356928 4.059894 3.683476 3.672298 32 H 8.043534 6.911485 6.816622 4.792593 3.126666 33 H 6.810106 3.412980 5.072924 4.313372 2.133313 34 H 4.118312 4.772391 5.745001 0.977321 3.240429 35 H 2.847626 2.278101 6.220823 3.355078 4.117231 36 H 2.453610 7.246233 10.609984 6.049178 6.882145 37 H 4.423350 8.706478 11.363589 6.572372 7.290171 38 H 6.768853 10.780682 12.682818 7.975940 8.785702 39 H 7.115207 9.734203 9.768868 5.796917 7.455447 40 H 4.919321 7.364960 7.983810 3.631728 5.625200 41 H 6.569766 4.507229 2.584536 2.261185 3.778253 42 H 8.867649 4.502956 2.590950 5.991512 6.106625 43 H 7.360452 2.554612 4.506179 5.763677 5.426615 44 H 4.183660 2.295777 6.144688 3.359310 2.073718 45 H 3.538480 3.824739 6.766938 2.721897 2.044207 46 H 4.193574 4.642373 5.468560 2.623272 5.181300 47 H 3.433511 4.388080 6.569962 3.939847 5.961138 48 H 4.592883 3.471901 4.882124 3.367054 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446292 6.433068 0.000000 9 N 9.149702 11.238065 7.628200 0.000000 10 C 1.317537 1.358380 5.739684 9.921949 0.000000 11 C 2.200613 1.319532 5.666061 11.312314 2.087780 12 C 2.439961 3.603120 3.364708 10.017258 3.477301 13 C 3.301193 4.419312 2.967043 9.999658 4.296972 14 C 4.615595 5.900734 2.476406 10.045312 5.734074 15 C 5.743596 6.938585 3.180564 10.374807 6.788862 16 C 4.730067 6.442855 1.300684 8.885557 5.999748 17 C 6.069569 8.068449 2.302822 7.749391 7.381687 18 C 5.264908 7.383025 1.381667 6.857042 6.568145 19 C 8.225423 10.371443 6.488108 1.157412 9.082956 20 C 5.638408 7.871980 2.467404 5.383559 6.859856 21 C 6.541993 8.786748 3.729540 4.825831 7.718040 22 C 7.256048 9.501081 4.874456 3.505118 8.324563 23 C 7.174977 9.385390 5.086529 2.591370 8.152636 24 C 6.358981 8.532247 4.254285 3.505622 7.340995 25 C 5.538229 7.736866 2.876151 4.827002 6.653728 26 C 4.022533 4.375436 4.426659 11.337055 4.657478 27 C 4.394853 4.490082 5.188096 11.514243 4.783104 28 C 5.475414 5.062811 6.534027 12.829531 5.626629 29 C 6.165469 5.513495 7.204907 13.912951 6.296396 30 C 5.906851 5.416534 6.681885 13.776345 6.201186 31 C 4.902549 4.865363 5.356508 12.553130 5.429391 32 H 2.098305 2.151006 6.362256 9.626231 1.081065 33 H 3.229542 2.145963 6.159873 12.257997 3.146822 34 H 3.250986 5.040523 1.919404 8.150764 4.394064 35 H 5.092227 6.131473 3.316627 10.936889 6.147818 36 H 6.944520 8.962987 3.345285 7.701481 8.241096 37 H 6.912699 9.107591 4.065506 5.629621 8.111738 38 H 8.083627 10.306702 5.830596 3.487353 9.119200 39 H 6.614414 8.679340 4.894441 3.488307 7.477690 40 H 5.132647 7.229433 2.532395 5.639946 6.227023 41 H 4.190521 4.564306 4.939430 10.715970 4.592719 42 H 7.110788 6.237341 8.277522 14.915193 7.119302 43 H 6.700324 6.081477 7.437698 14.683029 6.966191 44 H 3.266166 3.955062 4.073611 10.944324 4.121105 45 H 2.527585 4.182785 2.756334 9.188866 3.751503 46 H 5.641509 6.970087 3.005498 9.657287 6.672238 47 H 6.642027 7.926302 3.474367 10.554371 7.748527 48 H 6.090402 6.952464 4.187065 11.338841 6.994747 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799093 2.544394 1.563219 0.000000 15 C 5.897953 3.918816 2.562575 1.535152 0.000000 16 C 5.462750 2.976865 2.526379 1.506942 2.481671 17 C 7.239304 4.809211 4.825221 3.916772 4.664989 18 C 6.686717 4.391032 4.274906 3.672835 4.350954 19 C 10.358925 8.947580 8.922165 8.919689 9.277949 20 C 7.392117 5.362226 5.284754 4.937130 5.489369 21 C 8.368789 6.395393 6.521784 6.142926 6.775339 22 C 9.241274 7.469253 7.585892 7.340144 7.892916 23 C 9.242808 7.657946 7.619937 7.538549 7.942928 24 C 8.368352 6.821674 6.596040 6.599898 6.886203 25 C 7.400646 5.630761 5.344976 5.240324 5.575331 26 C 3.313267 2.515617 1.525463 2.537334 2.997963 27 C 3.739378 3.584011 2.536381 3.621035 3.662626 28 C 4.396829 4.719114 3.806072 4.763638 4.651824 29 C 4.696343 5.076619 4.348426 5.118540 5.091748 30 C 4.358712 4.386319 3.844262 4.417079 4.634073 31 C 3.668597 3.103782 2.557277 3.122684 3.614831 32 H 3.131498 4.464129 5.221925 6.638114 7.639216 33 H 1.080374 2.860539 3.598412 4.874905 5.922680 34 H 4.402964 2.664282 1.930554 2.481553 3.076698 35 H 4.909630 2.738043 2.163825 1.091717 2.153292 36 H 8.162167 5.770350 5.884757 4.952557 5.661504 37 H 8.609168 6.547607 6.810462 6.305236 7.047583 38 H 10.073017 8.327168 8.544878 8.268946 8.869982 39 H 8.618487 7.278228 6.938003 7.076281 7.229292 40 H 6.860666 5.149832 4.633914 4.619328 4.804885 41 H 4.035633 3.830583 2.733478 3.865118 3.816591 42 H 5.526367 6.123576 5.431235 6.168406 6.054539 43 H 4.998978 5.062659 4.689747 5.088638 5.344823 44 H 2.720011 1.089653 2.184922 2.812922 4.225005 45 H 3.297557 1.089277 2.176728 2.737807 4.183527 46 H 6.080236 4.222730 2.784163 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884077 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254434 5.761812 10.288136 6.767202 27 C 4.877260 7.243169 6.561536 10.529916 7.377564 28 C 6.126794 8.530545 7.910203 11.865509 8.754876 29 C 6.576017 8.989348 8.553839 12.909686 9.549054 30 C 5.870177 8.219172 7.962877 12.722582 9.092997 31 C 4.531499 6.861736 6.611893 11.479018 7.764491 32 H 6.786234 7.985476 7.083671 8.881522 7.164887 33 H 5.739791 7.647111 7.230565 11.274441 8.085682 34 H 2.440165 4.189439 3.174841 7.094358 3.780338 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820196 2.742027 2.723897 4.581599 2.158321 38 H 6.858758 5.066115 4.644115 2.673000 3.401445 39 H 6.184530 5.870665 4.631903 2.673274 3.401507 40 H 3.784651 4.022169 2.686875 4.590108 2.148096 41 H 4.899689 7.145388 6.290315 9.774554 6.919997 42 H 7.639167 10.054614 9.629359 13.927626 10.618843 43 H 6.510982 8.775592 8.659550 13.611222 9.864638 44 H 3.387400 5.160510 5.010286 9.858615 6.122778 45 H 2.569721 3.956262 3.547284 8.105679 4.479181 46 H 2.769322 4.791368 4.198126 8.597379 5.102140 47 H 2.685119 4.464735 4.392230 9.448116 5.588223 48 H 3.436938 5.698742 5.407186 10.257751 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031670 9.070636 9.025599 7.925009 6.718409 27 C 8.702100 9.608969 9.365622 8.151584 7.069299 28 C 10.082202 10.990373 10.724507 9.489507 8.430289 29 C 10.838901 11.846025 11.706390 10.526763 9.387013 30 C 10.316523 11.422562 11.444983 10.360298 9.132855 31 C 8.963028 10.091850 10.173766 9.140350 7.882255 32 H 7.933131 8.371712 8.094806 7.336809 6.841020 33 H 9.088251 10.046481 10.107287 9.217237 8.168702 34 H 5.104756 5.995503 5.839045 4.726596 3.538848 35 H 6.797030 8.065431 8.393814 7.543032 6.170842 36 H 2.929253 4.246313 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263444 9.056067 8.681111 7.414162 6.432777 42 H 11.915608 12.911991 12.743965 11.543906 10.425613 43 H 11.040872 12.198993 12.304978 11.266962 10.007027 44 H 7.076618 8.228823 8.539793 7.771872 6.543405 45 H 5.409858 6.502991 6.797843 6.086202 4.904943 46 H 6.455259 7.444989 7.325325 6.172309 4.940630 47 H 6.782673 7.941594 8.097398 7.135838 5.821757 48 H 7.837332 8.942422 8.944939 7.838021 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612859 6.429516 7.189276 7.200354 33 H 3.166053 3.689829 4.094489 4.083597 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762726 4.037451 4.989199 5.046322 4.094281 36 H 7.308989 8.318829 9.600982 10.029783 9.215792 37 H 8.331412 9.142328 10.508206 11.150995 10.504457 38 H 10.045914 10.630003 12.013159 12.838783 12.368835 39 H 8.148954 8.191565 9.476939 10.606757 10.581678 40 H 5.904855 6.139097 7.478020 8.484423 8.322704 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708026 6.129240 5.423524 46 H 3.319641 3.649051 4.727770 5.433475 5.217280 47 H 4.007837 4.724256 5.633813 5.956964 5.404929 48 H 2.671945 3.194767 3.927324 4.236446 3.850220 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024664 4.982101 0.000000 35 H 2.827979 7.126649 4.779802 3.483582 0.000000 36 H 7.861020 8.796466 8.574197 5.230103 5.211526 37 H 9.129041 8.394216 9.261516 5.632521 6.806433 38 H 11.022692 9.124403 10.880906 7.017699 8.931500 39 H 9.437552 7.383331 9.494078 5.012711 8.081808 40 H 7.130684 6.480414 7.591304 2.756633 5.632991 41 H 3.363420 5.278905 4.253261 3.182829 4.521330 42 H 3.383811 7.967543 4.847940 6.933365 6.052488 43 H 2.132504 7.986097 4.103009 6.554082 4.562786 44 H 2.800208 5.158835 2.677561 3.644840 2.561071 45 H 4.099032 4.602617 3.783848 2.559406 3.028852 46 H 4.242168 7.415414 6.259526 2.653504 3.060122 47 H 4.428738 8.596353 6.840297 3.881572 2.514092 48 H 3.069378 7.887892 5.750522 3.754523 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317034 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814943 10.099463 7.351518 5.456614 42 H 11.091049 12.233249 13.909939 11.582886 9.502763 43 H 9.723360 11.144998 13.113398 11.541167 9.239245 44 H 6.056162 7.087160 9.032621 8.286782 6.107835 45 H 4.864721 5.513095 7.318788 6.656081 4.598850 46 H 5.798915 6.885430 8.468947 6.399585 4.061879 47 H 5.351695 6.963061 8.869695 7.555531 5.164519 48 H 6.691905 8.110853 9.929634 8.105666 5.719893 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478994 5.974885 4.514111 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490858 6.387175 6.050629 4.763285 4.411682 47 H 4.893546 6.870054 5.983103 4.908915 4.829181 48 H 3.557991 5.131491 4.544772 4.417729 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493499024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000006 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 79. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 3 cycles NFock= 3 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 -0.000000006 0.000000712 0.000000255 2 9 0.000000348 0.000001133 0.000000668 3 9 -0.000000383 0.000000397 -0.000000079 4 8 -0.000000166 -0.000000048 -0.000000133 5 7 0.000000761 -0.000000196 0.000000390 6 7 0.000000746 -0.000000629 0.000000265 7 7 0.000001050 -0.000000532 0.000000415 8 7 -0.000000195 0.000000039 -0.000000154 9 7 -0.000000526 -0.000002097 -0.000001192 10 6 0.000000922 -0.000000767 0.000000272 11 6 0.000000857 -0.000000048 0.000000495 12 6 0.000000491 0.000000206 0.000000353 13 6 0.000000027 0.000000274 0.000000168 14 6 -0.000000124 0.000000684 0.000000142 15 6 -0.000000661 0.000000802 -0.000000079 16 6 -0.000000195 0.000000487 0.000000056 17 6 0.000000003 0.000000271 0.000000054 18 6 -0.000000232 -0.000000095 0.000000036 19 6 -0.000000231 -0.000001894 -0.000000795 20 6 -0.000000219 -0.000000502 -0.000000393 21 6 -0.000000066 -0.000000678 -0.000000351 22 6 -0.000000259 -0.000001034 -0.000000502 23 6 -0.000000426 -0.000001307 -0.000000815 24 6 -0.000000497 -0.000001184 -0.000000894 25 6 -0.000000491 -0.000000743 -0.000000551 26 6 0.000000065 0.000000543 0.000000215 27 6 -0.000000214 0.000000384 0.000000080 28 6 -0.000000201 0.000000583 0.000000089 29 6 -0.000000016 0.000000949 0.000000353 30 6 0.000000113 0.000001145 0.000000555 31 6 0.000000176 0.000000924 0.000000482 32 1 0.000001012 -0.000001163 0.000000179 33 1 0.000000971 0.000000194 0.000000697 34 1 -0.000000168 -0.000000107 -0.000000158 35 1 0.000000010 0.000000978 0.000000393 36 1 -0.000000039 0.000000272 0.000000075 37 1 0.000000088 -0.000000472 -0.000000148 38 1 -0.000000019 -0.000001213 -0.000000510 39 1 -0.000000646 -0.000001406 -0.000000949 40 1 -0.000000538 -0.000000656 -0.000000586 41 1 -0.000000303 0.000000084 -0.000000154 42 1 -0.000000066 0.000001106 0.000000393 43 1 0.000000268 0.000001439 0.000000736 44 1 0.000000670 0.000000467 0.000000605 45 1 0.000000527 0.000000038 0.000000336 46 1 -0.000000784 0.000000574 -0.000000275 47 1 -0.000000774 0.000001063 -0.000000046 48 1 -0.000000663 0.000001021 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000624 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 0.000000047 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= 3.91D-11 DEPred=-1.51D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.93740652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 0.00000 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0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 -0.00000 -0.00000 3.12685 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.940793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978117 7.926465 6.673803 2 9 0 -1.988856 10.819383 2.821661 3 9 0 2.368169 9.375496 -0.054381 4 8 0 1.084423 8.418281 4.470442 5 7 0 1.125762 11.197769 5.089108 6 7 0 2.143723 10.918711 5.934775 7 7 0 2.701403 12.623974 4.566421 8 7 0 -0.492433 7.381489 6.490002 9 7 0 3.769458 4.254624 11.989861 10 6 0 3.060335 11.797218 5.582707 11 6 0 1.479422 12.213737 4.284227 12 6 0 -0.101789 10.427964 5.116084 13 6 0 -0.055048 9.191346 4.179925 14 6 0 -1.351263 8.339403 4.374017 15 6 0 -1.369211 7.118126 3.444042 16 6 0 -1.478478 7.879641 5.803460 17 6 0 -2.193893 7.228600 8.034234 18 6 0 -0.874593 7.012635 7.765504 19 6 0 2.985447 4.722383 11.278432 20 6 0 0.120968 6.429656 8.682224 21 6 0 -0.114450 6.371264 10.060161 22 6 0 0.818261 5.809948 10.914101 23 6 0 2.013886 5.301688 10.397120 24 6 0 2.264345 5.361604 9.023615 25 6 0 1.322375 5.922099 8.177872 26 6 0 0.070076 9.649266 2.730204 27 6 0 1.179249 9.294629 1.966539 28 6 0 1.283845 9.733954 0.658685 29 6 0 0.321202 10.524502 0.058039 30 6 0 -0.790603 10.885532 0.808421 31 6 0 -0.892529 10.445711 2.114772 32 1 0 4.019126 11.848663 6.079473 33 1 0 0.823838 12.619195 3.527246 34 1 0 0.912128 7.972867 5.323130 35 1 0 -2.207678 8.975034 4.140840 36 1 0 -2.744159 7.002799 8.934845 37 1 0 -1.027500 6.782070 10.475314 38 1 0 0.628954 5.770796 11.980357 39 1 0 3.191555 4.967329 8.624394 40 1 0 1.511068 5.963167 7.112407 41 1 0 1.954135 8.677058 2.399308 42 1 0 0.441642 10.846932 -0.968924 43 1 0 -1.578959 11.502552 0.394459 44 1 0 -0.929830 11.080968 4.841716 45 1 0 -0.239765 10.104715 6.147101 46 1 0 -0.487228 6.499166 3.616940 47 1 0 -2.260322 6.514476 3.627475 48 1 0 -1.377451 7.428124 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917989 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647679 4.234243 4.799821 0.000000 5 N 5.482200 3.871090 5.596403 2.847807 0.000000 6 N 5.977704 5.174897 6.188851 3.085212 1.352506 7 N 7.665807 5.319705 5.658221 4.506849 2.188586 8 N 2.551354 5.245486 7.415393 2.764062 4.375506 9 N 9.341984 12.661364 13.162473 9.004838 10.139861 10 C 7.255076 5.837283 6.174188 4.069223 2.084599 11 C 6.630266 4.014010 5.260133 3.820495 1.343540 12 C 4.117918 2.996432 5.825984 2.421318 1.449209 13 C 4.045206 2.869669 4.882134 1.407275 2.499332 14 C 2.847137 2.994434 5.875233 2.438871 3.849320 15 C 3.697749 3.804027 5.594881 2.960443 5.057136 16 C 1.734534 4.218258 7.165792 2.938628 4.278123 17 C 1.718370 6.332984 9.531383 4.986313 5.953837 18 C 2.540022 6.338335 8.789153 4.083016 5.355358 19 C 8.187359 11.551367 12.266423 7.976358 9.148594 20 C 3.984786 7.620188 9.489792 4.756257 6.054337 21 C 4.699645 8.700290 10.839408 6.072276 7.038796 22 C 6.072254 9.922799 11.637136 6.956651 7.940637 23 C 6.758154 10.190902 11.222980 6.760367 7.982952 24 C 6.291545 9.292002 9.926334 5.609534 7.130044 25 C 4.977343 7.977258 8.988305 4.475777 6.116520 26 C 5.273661 2.369966 3.620787 2.360646 3.012765 27 C 6.427589 3.618425 2.346101 2.654525 3.657217 28 C 7.590322 4.070281 1.346371 4.037358 4.668660 29 C 7.836047 3.613990 2.350091 4.948532 5.139285 30 C 6.924161 2.343784 3.605895 4.797233 4.700449 31 C 5.610797 1.356928 4.059894 3.683476 3.672297 32 H 8.043524 6.911484 6.816625 4.792597 3.126666 33 H 6.810096 3.412979 5.072928 4.313375 2.133313 34 H 4.118310 4.772390 5.745002 0.977321 3.240432 35 H 2.847626 2.278100 6.220822 3.355078 4.117230 36 H 2.453611 7.246228 10.609984 6.049176 6.882133 37 H 4.423351 8.706464 11.363578 6.572359 7.290141 38 H 6.768854 10.780671 12.682809 7.975930 8.785679 39 H 7.115206 9.734214 9.768881 5.796930 7.455477 40 H 4.919319 7.364972 7.983825 3.631748 5.625234 41 H 6.569765 4.507229 2.584536 2.261186 3.778255 42 H 8.867647 4.502956 2.590950 5.991512 6.106624 43 H 7.360448 2.554612 4.506179 5.763677 5.426613 44 H 4.183648 2.295775 6.144688 3.359310 2.073718 45 H 3.538469 3.824738 6.766938 2.721896 2.044207 46 H 4.193581 4.642373 5.468561 2.623272 5.181301 47 H 3.433520 4.388081 6.569964 3.939847 5.961138 48 H 4.592888 3.471902 4.882126 3.367055 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446295 6.433071 0.000000 9 N 9.149706 11.238070 7.628201 0.000000 10 C 1.317537 1.358380 5.739687 9.921955 0.000000 11 C 2.200613 1.319532 5.666064 11.312318 2.087780 12 C 2.439961 3.603120 3.364709 10.017260 3.477301 13 C 3.301194 4.419314 2.967043 9.999658 4.296973 14 C 4.615596 5.900735 2.476405 10.045312 5.734075 15 C 5.743597 6.938588 3.180562 10.374805 6.788864 16 C 4.730066 6.442854 1.300684 8.885557 5.999747 17 C 6.069560 8.068439 2.302822 7.749391 7.381677 18 C 5.264905 7.383021 1.381667 6.857042 6.568142 19 C 8.225427 10.371447 6.488108 1.157412 9.082961 20 C 5.638407 7.871979 2.467404 5.383559 6.859855 21 C 6.541974 8.786728 3.729539 4.825831 7.718020 22 C 7.256032 9.501064 4.874455 3.505118 8.324546 23 C 7.174979 9.385393 5.086529 2.591370 8.152640 24 C 6.359003 8.532269 4.254287 3.505622 7.341020 25 C 5.538251 7.736888 2.876152 4.827002 6.653751 26 C 4.022533 4.375438 4.426659 11.337055 4.657479 27 C 4.394855 4.490086 5.188096 11.514243 4.783106 28 C 5.475415 5.062814 6.534028 12.829531 5.626631 29 C 6.165469 5.513496 7.204907 13.912951 6.296397 30 C 5.906850 5.416534 6.681885 13.776345 6.201186 31 C 4.902549 4.865363 5.356508 12.553130 5.429391 32 H 2.098305 2.151006 6.362260 9.626238 1.081065 33 H 3.229542 2.145963 6.159875 12.258000 3.146822 34 H 3.250990 5.040527 1.919404 8.150765 4.394068 35 H 5.092227 6.131473 3.316627 10.936890 6.147818 36 H 6.944507 8.962973 3.345285 7.701480 8.241082 37 H 6.912666 9.107556 4.065503 5.629622 8.111702 38 H 8.083601 10.306674 5.830595 3.487353 9.119172 39 H 6.614450 8.679379 4.894443 3.488307 7.477731 40 H 5.132688 7.229474 2.532399 5.639947 6.227067 41 H 4.190523 4.564311 4.939431 10.715971 4.592723 42 H 7.110787 6.237342 8.277523 14.915193 7.119303 43 H 6.700323 6.081476 7.437697 14.683030 6.966189 44 H 3.266166 3.955062 4.073611 10.944325 4.121105 45 H 2.527585 4.182784 2.756335 9.188867 3.751502 46 H 5.641510 6.970090 3.005496 9.657285 6.672240 47 H 6.642028 7.926304 3.474364 10.554368 7.748528 48 H 6.090404 6.952467 4.187063 11.338839 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799094 2.544394 1.563219 0.000000 15 C 5.897956 3.918816 2.562575 1.535152 0.000000 16 C 5.462749 2.976863 2.526379 1.506942 2.481672 17 C 7.239294 4.809203 4.825218 3.916772 4.664994 18 C 6.686713 4.391028 4.274905 3.672835 4.350955 19 C 10.358928 8.947582 8.922166 8.919688 9.277946 20 C 7.392115 5.362224 5.284753 4.937130 5.489369 21 C 8.368771 6.395379 6.521776 6.142924 6.775342 22 C 9.241260 7.469242 7.585885 7.340142 7.892917 23 C 9.242810 7.657946 7.619937 7.538549 7.942926 24 C 8.368371 6.821686 6.596047 6.599900 6.886199 25 C 7.400665 5.630774 5.344984 5.240326 5.575326 26 C 3.313269 2.515617 1.525462 2.537335 2.997964 27 C 3.739381 3.584011 2.536381 3.621035 3.662627 28 C 4.396832 4.719114 3.806072 4.763639 4.651826 29 C 4.696344 5.076618 4.348426 5.118541 5.091750 30 C 4.358712 4.386319 3.844262 4.417079 4.634074 31 C 3.668597 3.103781 2.557277 3.122684 3.614832 32 H 3.131498 4.464129 5.221926 6.638115 7.639219 33 H 1.080373 2.860539 3.598414 4.874906 5.922682 34 H 4.402968 2.664282 1.930554 2.481553 3.076696 35 H 4.909630 2.738042 2.163825 1.091717 2.153292 36 H 8.162154 5.770339 5.884754 4.952557 5.661510 37 H 8.609136 6.547583 6.810448 6.305231 7.047587 38 H 10.072993 8.327151 8.544867 8.268943 8.869985 39 H 8.618520 7.278248 6.938016 7.076284 7.229285 40 H 6.860702 5.149857 4.633930 4.619331 4.804877 41 H 4.035638 3.830584 2.733478 3.865119 3.816592 42 H 5.526368 6.123575 5.431235 6.168406 6.054541 43 H 4.998977 5.062658 4.689747 5.088638 5.344824 44 H 2.720010 1.089653 2.184922 2.812921 4.225005 45 H 3.297556 1.089277 2.176728 2.737806 4.183526 46 H 6.080239 4.222730 2.784163 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717550 3.027125 2.500925 3.716497 1.399122 22 C 5.973047 4.402190 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933603 3.763200 2.452099 2.418956 25 C 4.161079 3.753894 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761811 10.288137 6.767201 27 C 4.877260 7.243168 6.561536 10.529916 7.377564 28 C 6.126795 8.530544 7.910202 11.865510 8.754876 29 C 6.576017 8.989347 8.553838 12.909686 9.549053 30 C 5.870176 8.219170 7.962876 12.722582 9.092996 31 C 4.531498 6.861733 6.611891 11.479018 7.764490 32 H 6.786234 7.985467 7.083668 8.881528 7.164886 33 H 5.739790 7.647101 7.230561 11.274444 8.085680 34 H 2.440164 4.189437 3.174839 7.094358 3.780337 35 H 2.120360 4.267170 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820194 2.742031 2.723897 4.581599 2.158321 38 H 6.858757 5.066117 4.644115 2.673000 3.401445 39 H 6.184532 5.870663 4.631903 2.673274 3.401507 40 H 3.784653 4.022166 2.686875 4.590109 2.148096 41 H 4.899690 7.145388 6.290315 9.774554 6.919997 42 H 7.639167 10.054613 9.629358 13.927626 10.618843 43 H 6.510981 8.775589 8.659549 13.611222 9.864637 44 H 3.387397 5.160500 5.010281 9.858616 6.122776 45 H 2.569719 3.956251 3.547279 8.105680 4.479178 46 H 2.769324 4.791374 4.198129 8.597377 5.102140 47 H 2.685119 4.464741 4.392231 9.448113 5.588222 48 H 3.436939 5.698746 5.407187 10.257749 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422006 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031663 9.070629 9.025598 7.925016 6.718416 27 C 8.702093 9.608964 9.365622 8.151591 7.069307 28 C 10.082195 10.990367 10.724507 9.489514 8.430297 29 C 10.838894 11.846019 11.706389 10.526769 9.387020 30 C 10.316516 11.422556 11.444982 10.360304 9.132861 31 C 8.963020 10.091843 10.173766 9.140356 7.882262 32 H 7.933110 8.371694 8.094810 7.336836 6.841046 33 H 9.088234 10.046468 10.107289 9.217253 8.168718 34 H 5.104748 5.995498 5.839045 4.726603 3.538856 35 H 6.797027 8.065429 8.393814 7.543034 6.170844 36 H 2.929257 4.246315 5.260326 5.271292 4.275234 37 H 1.083871 2.131758 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263438 9.056061 8.681111 7.414170 6.432785 42 H 11.915602 12.911985 12.743965 11.543912 10.425620 43 H 11.040865 12.198987 12.304977 11.266967 10.007033 44 H 7.076604 8.228812 8.539793 7.771883 6.543416 45 H 5.409843 6.502979 6.797843 6.086214 4.904956 46 H 6.455263 7.444991 7.325323 6.172304 4.940624 47 H 6.782678 7.941597 8.097395 7.135829 5.821747 48 H 7.837334 8.942423 8.944938 7.838018 6.554871 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625828 5.612862 6.429518 7.189277 7.200354 33 H 3.166056 3.689833 4.094493 4.083599 3.606108 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762725 4.037450 4.989198 5.046321 4.094280 36 H 7.308986 8.318828 9.600982 10.029781 9.215789 37 H 8.331399 9.142316 10.508194 11.150983 10.504444 38 H 10.045904 10.629994 12.013149 12.838773 12.368824 39 H 8.148966 8.191577 9.476951 10.606769 10.581690 40 H 5.904870 6.139112 7.478034 8.484437 8.322717 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920625 4.975771 4.040427 45 H 3.461014 4.488534 5.708026 6.129239 5.423523 46 H 3.319641 3.649052 4.727771 5.433476 5.217281 47 H 4.007838 4.724257 5.633815 5.956966 5.404931 48 H 2.671947 3.194769 3.927327 4.236448 3.850222 31 32 33 34 35 31 C 0.000000 32 H 6.466180 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434558 5.024669 4.982104 0.000000 35 H 2.827978 7.126650 4.779801 3.483581 0.000000 36 H 7.861016 8.796453 8.574184 5.230101 5.211526 37 H 9.129028 8.394178 9.261486 5.632509 6.806429 38 H 11.022681 9.124372 10.880884 7.017690 8.931497 39 H 9.437563 7.383378 9.494107 5.012723 8.081812 40 H 7.130697 6.480461 7.591336 2.756653 5.632995 41 H 3.363420 5.278910 4.253265 3.182829 4.521329 42 H 3.383811 7.967544 4.847942 6.933365 6.052487 43 H 2.132504 7.986096 4.103009 6.554082 4.562785 44 H 2.800208 5.158834 2.677560 3.644840 2.561069 45 H 4.099031 4.602617 3.783847 2.559407 3.028852 46 H 4.242169 7.415417 6.259528 2.653502 3.060122 47 H 4.428740 8.596355 6.840299 3.881570 2.514093 48 H 3.069380 7.887895 5.750525 3.754522 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317043 0.000000 38 H 4.708595 2.455946 0.000000 39 H 6.282693 4.951729 4.298252 0.000000 40 H 4.744373 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814931 10.099454 7.351531 5.456631 42 H 11.091047 12.233237 13.909929 11.582898 9.502776 43 H 9.723356 11.144985 13.113387 11.541178 9.239257 44 H 6.056150 7.087136 9.032604 8.286800 6.107856 45 H 4.864709 5.513069 7.318770 6.656101 4.598875 46 H 5.798922 6.885436 8.468951 6.399576 4.061868 47 H 5.351704 6.963071 8.869702 7.555517 5.164502 48 H 6.691910 8.110856 9.929636 8.105660 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974885 4.514110 0.000000 45 H 4.571363 7.187003 6.069619 1.770110 0.000000 46 H 3.490859 6.387176 6.050630 4.763284 4.411682 47 H 4.893547 6.870056 5.983105 4.908914 4.829180 48 H 3.557992 5.131494 4.544774 4.417729 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724517 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493646325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1639 132. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000175 0.000000712 0.000000300 2 9 0.000000278 0.000001167 0.000000667 3 9 -0.000000403 0.000000399 -0.000000063 4 8 -0.000000132 0.000000018 -0.000000184 5 7 0.000000587 -0.000000268 0.000000542 6 7 0.000000699 -0.000000629 0.000000139 7 7 0.000001148 -0.000000527 0.000000574 8 7 -0.000000260 0.000000121 -0.000000184 9 7 -0.000000460 -0.000002147 -0.000001121 10 6 0.000000959 -0.000000652 0.000000134 11 6 0.000000936 -0.000000228 0.000000486 12 6 0.000000643 0.000000350 0.000000378 13 6 -0.000000050 0.000000230 0.000000195 14 6 -0.000000148 0.000000738 0.000000069 15 6 -0.000000678 0.000000794 -0.000000067 16 6 0.000000118 0.000000363 0.000000258 17 6 -0.000000058 0.000000231 0.000000084 18 6 -0.000000146 -0.000000016 -0.000000187 19 6 -0.000000500 -0.000001713 -0.000001065 20 6 -0.000000238 -0.000000525 -0.000000386 21 6 -0.000000069 -0.000000693 -0.000000305 22 6 -0.000000170 -0.000001119 -0.000000569 23 6 -0.000000282 -0.000001388 -0.000000742 24 6 -0.000000502 -0.000001152 -0.000000718 25 6 -0.000000475 -0.000000735 -0.000000546 26 6 0.000000113 0.000000555 0.000000232 27 6 -0.000000197 0.000000365 0.000000080 28 6 -0.000000236 0.000000602 0.000000041 29 6 -0.000000010 0.000000934 0.000000399 30 6 0.000000119 0.000001132 0.000000542 31 6 0.000000213 0.000000949 0.000000379 32 1 0.000001001 -0.000001185 0.000000173 33 1 0.000000924 0.000000234 0.000000643 34 1 -0.000000155 -0.000000174 -0.000000082 35 1 -0.000000019 0.000000949 0.000000391 36 1 -0.000000071 0.000000244 0.000000085 37 1 0.000000048 -0.000000517 -0.000000150 38 1 -0.000000065 -0.000001262 -0.000000527 39 1 -0.000000645 -0.000001333 -0.000000949 40 1 -0.000000511 -0.000000594 -0.000000598 41 1 -0.000000299 0.000000075 -0.000000137 42 1 -0.000000066 0.000001097 0.000000398 43 1 0.000000270 0.000001437 0.000000744 44 1 0.000000648 0.000000462 0.000000604 45 1 0.000000519 0.000000025 0.000000341 46 1 -0.000000773 0.000000581 -0.000000248 47 1 -0.000000773 0.000001066 -0.000000052 48 1 -0.000000660 0.000001029 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002147 RMS 0.000000625 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 0.000000059 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= -1.18D-11 DEPred=-6.94D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.72172809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 0.00000 0.00000 1.98332 A40 2.14209 -0.00000 0.00000 -0.00000 -0.00000 2.14209 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15740 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A67 2.13521 0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 -0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 -0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27171 0.00000 0.00000 -0.00001 -0.00001 1.27170 D6 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83568 D7 -2.93453 0.00000 0.00000 -0.00001 -0.00001 -2.93453 D8 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D9 3.11833 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D11 -3.13394 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-0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.373808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978125 7.926447 6.673799 2 9 0 -1.988855 10.819389 2.821662 3 9 0 2.368163 9.375486 -0.054382 4 8 0 1.084420 8.418279 4.470441 5 7 0 1.125771 11.197765 5.089106 6 7 0 2.143733 10.918702 5.934770 7 7 0 2.701419 12.623961 4.566414 8 7 0 -0.492434 7.381498 6.490007 9 7 0 3.769462 4.254638 11.989865 10 6 0 3.060349 11.797204 5.582700 11 6 0 1.479435 12.213730 4.284223 12 6 0 -0.101783 10.427967 5.116084 13 6 0 -0.055049 9.191348 4.179926 14 6 0 -1.351267 8.339410 4.374020 15 6 0 -1.369224 7.118135 3.444044 16 6 0 -1.478480 7.879643 5.803463 17 6 0 -2.193899 7.228582 8.034230 18 6 0 -0.874595 7.012632 7.765504 19 6 0 2.985450 4.722395 11.278436 20 6 0 0.120967 6.429657 8.682225 21 6 0 -0.114465 6.371237 10.060158 22 6 0 0.818247 5.809924 10.914100 23 6 0 2.013888 5.301696 10.397123 24 6 0 2.264362 5.361642 9.023622 25 6 0 1.322390 5.922132 8.177878 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179245 9.294626 1.966539 28 6 0 1.283840 9.733949 0.658684 29 6 0 0.321199 10.524498 0.058038 30 6 0 -0.790604 10.885532 0.808420 31 6 0 -0.892530 10.445713 2.114772 32 1 0 4.019142 11.848644 6.079463 33 1 0 0.823852 12.619192 3.527244 34 1 0 0.912127 7.972870 5.323132 35 1 0 -2.207681 8.975046 4.140849 36 1 0 -2.744168 7.002770 8.934836 37 1 0 -1.027528 6.782018 10.475309 38 1 0 0.628928 5.770749 11.980352 39 1 0 3.191584 4.967392 8.624405 40 1 0 1.511094 5.963222 7.112416 41 1 0 1.954130 8.677054 2.399308 42 1 0 0.441639 10.846926 -0.968926 43 1 0 -1.578959 11.502553 0.394459 44 1 0 -0.929822 11.080974 4.841717 45 1 0 -0.239760 10.104719 6.147101 46 1 0 -0.487241 6.499173 3.616935 47 1 0 -2.260336 6.514487 3.627480 48 1 0 -1.377469 7.428135 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918001 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647683 4.234244 4.799820 0.000000 5 N 5.482220 3.871094 5.596401 2.847806 0.000000 6 N 5.977724 5.174901 6.188847 3.085210 1.352505 7 N 7.665829 5.319710 5.658216 4.506846 2.188586 8 N 2.551354 5.245486 7.415392 2.764060 4.375501 9 N 9.341984 12.661363 13.162470 9.004838 10.139852 10 C 7.255096 5.837287 6.174183 4.069220 2.084599 11 C 6.630287 4.014015 5.260130 3.820493 1.343540 12 C 4.117939 2.996435 5.825983 2.421318 1.449209 13 C 4.045213 2.869670 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875233 2.438871 3.849319 15 C 3.697736 3.804022 5.594881 2.960446 5.057136 16 C 1.734535 4.218261 7.165791 2.938627 4.278126 17 C 1.718370 6.332993 9.531383 4.986316 5.953854 18 C 2.540022 6.338340 8.789152 4.083017 5.355363 19 C 8.187359 11.551367 12.266420 7.976357 9.148586 20 C 3.984786 7.620190 9.489790 4.756258 6.054337 21 C 4.699644 8.700301 10.839414 6.072286 7.038816 22 C 6.072253 9.922808 11.637142 6.956659 7.940652 23 C 6.758154 10.190903 11.222978 6.760367 7.982946 24 C 6.291546 9.291995 9.926323 5.609523 7.130017 25 C 4.977344 7.977250 8.988293 4.475765 6.116492 26 C 5.273667 2.369966 3.620786 2.360646 3.012765 27 C 6.427592 3.618425 2.346101 2.654524 3.657215 28 C 7.590324 4.070281 1.346371 4.037356 4.668660 29 C 7.836051 3.613990 2.350091 4.948531 5.139287 30 C 6.924168 2.343784 3.605895 4.797233 4.700452 31 C 5.610805 1.356928 4.059894 3.683476 3.672299 32 H 8.043544 6.911488 6.816619 4.792593 3.126666 33 H 6.810117 3.412984 5.072925 4.313373 2.133313 34 H 4.118314 4.772391 5.745001 0.977321 3.240426 35 H 2.847627 2.278101 6.220826 3.355078 4.117229 36 H 2.453610 7.246239 10.609984 6.049180 6.882155 37 H 4.423350 8.706483 11.363591 6.572376 7.290179 38 H 6.768853 10.780685 12.682819 7.975942 8.785706 39 H 7.115207 9.734200 9.768862 5.796911 7.455432 40 H 4.919321 7.364956 7.983803 3.631720 5.625184 41 H 6.569766 4.507229 2.584536 2.261184 3.778251 42 H 8.867651 4.502956 2.590950 5.991511 6.106626 43 H 7.360456 2.554612 4.506179 5.763676 5.426617 44 H 4.183672 2.295779 6.144687 3.359310 2.073718 45 H 3.538491 3.824740 6.766938 2.721897 2.044207 46 H 4.193570 4.642367 5.468555 2.623273 5.181300 47 H 3.433499 4.388077 6.569964 3.939847 5.961138 48 H 4.592876 3.471894 4.882129 3.367059 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446288 6.433065 0.000000 9 N 9.149695 11.238057 7.628201 0.000000 10 C 1.317537 1.358380 5.739680 9.921941 0.000000 11 C 2.200613 1.319532 5.666058 11.312307 2.087780 12 C 2.439961 3.603120 3.364706 10.017255 3.477301 13 C 3.301193 4.419313 2.967042 9.999657 4.296972 14 C 4.615595 5.900734 2.476406 10.045313 5.734074 15 C 5.743597 6.938586 3.180568 10.374814 6.788863 16 C 4.730068 6.442856 1.300684 8.885557 5.999749 17 C 6.069577 8.068457 2.302822 7.749391 7.381695 18 C 5.264909 7.383026 1.381667 6.857042 6.568146 19 C 8.225416 10.371435 6.488109 1.157412 9.082948 20 C 5.638405 7.871978 2.467404 5.383559 6.859853 21 C 6.541997 8.786751 3.729540 4.825831 7.718044 22 C 7.256049 9.501082 4.874457 3.505118 8.324564 23 C 7.174970 9.385384 5.086529 2.591370 8.152629 24 C 6.358968 8.532233 4.254285 3.505622 7.340981 25 C 5.538217 7.736854 2.876150 4.827002 6.653715 26 C 4.022532 4.375436 4.426658 11.337054 4.657478 27 C 4.394851 4.490082 5.188095 11.514242 4.783102 28 C 5.475413 5.062811 6.534026 12.829530 5.626628 29 C 6.165469 5.513496 7.204906 13.912949 6.296396 30 C 5.906852 5.416537 6.681885 13.776344 6.201188 31 C 4.902550 4.865365 5.356507 12.553129 5.429393 32 H 2.098305 2.151006 6.362252 9.626220 1.081065 33 H 3.229542 2.145963 6.159871 12.257991 3.146822 34 H 3.250982 5.040520 1.919403 8.150763 4.394060 35 H 5.092225 6.131472 3.316626 10.936889 6.147817 36 H 6.944530 8.962997 3.345285 7.701480 8.241106 37 H 6.912709 9.107601 4.065506 5.629622 8.111749 38 H 8.083632 10.306707 5.830597 3.487353 9.119206 39 H 6.614394 8.679320 4.894441 3.488307 7.477668 40 H 5.132627 7.229415 2.532395 5.639946 6.227003 41 H 4.190517 4.564304 4.939429 10.715969 4.592716 42 H 7.110788 6.237343 8.277522 14.915192 7.119303 43 H 6.700326 6.081480 7.437697 14.683029 6.966193 44 H 3.266166 3.955061 4.073610 10.944321 4.121105 45 H 2.527587 4.182785 2.756331 9.188863 3.751503 46 H 5.641509 6.970086 3.005506 9.657298 6.672238 47 H 6.642027 7.926303 3.474370 10.554376 7.748527 48 H 6.090404 6.952467 4.187069 11.338851 6.994750 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976867 2.526380 1.506942 2.481671 17 C 7.239312 4.809219 4.825224 3.916772 4.664986 18 C 6.686718 4.391034 4.274907 3.672835 4.350955 19 C 10.358919 8.947577 8.922164 8.919690 9.277955 20 C 7.392115 5.362226 5.284753 4.937130 5.489373 21 C 8.368792 6.395397 6.521786 6.142927 6.775342 22 C 9.241275 7.469255 7.585893 7.340145 7.892920 23 C 9.242802 7.657943 7.619936 7.538550 7.942934 24 C 8.368341 6.821668 6.596037 6.599899 6.886211 25 C 7.400636 5.630755 5.344972 5.240325 5.575338 26 C 3.313268 2.515617 1.525463 2.537335 2.997962 27 C 3.739378 3.584011 2.536381 3.621035 3.662626 28 C 4.396830 4.719114 3.806072 4.763639 4.651824 29 C 4.696345 5.076619 4.348426 5.118540 5.091746 30 C 4.358715 4.386320 3.844262 4.417079 4.634069 31 C 3.668599 3.103783 2.557277 3.122684 3.614828 32 H 3.131498 4.464129 5.221924 6.638113 7.639218 33 H 1.080374 2.860538 3.598413 4.874906 5.922680 34 H 4.402961 2.664280 1.930554 2.481555 3.076704 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162177 5.770359 5.884761 4.952557 5.661500 37 H 8.609176 6.547614 6.810466 6.305236 7.047583 38 H 10.073022 8.327172 8.544880 8.268947 8.869985 39 H 8.618471 7.278218 6.937998 7.076282 7.229302 40 H 6.860651 5.149822 4.633907 4.619328 4.804895 41 H 4.035632 3.830582 2.733478 3.865119 3.816594 42 H 5.526369 6.123576 5.431235 6.168406 6.054537 43 H 4.998981 5.062660 4.689748 5.088637 5.344818 44 H 2.720010 1.089653 2.184922 2.812922 4.225005 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080235 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244454 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161077 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761812 10.288135 6.767202 27 C 4.877260 7.243170 6.561536 10.529914 7.377563 28 C 6.126795 8.530546 7.910202 11.865508 8.754875 29 C 6.576017 8.989350 8.553839 12.909685 9.549053 30 C 5.870178 8.219175 7.962878 12.722581 9.092996 31 C 4.531500 6.861740 6.611894 11.479017 7.764491 32 H 6.786235 7.985484 7.083672 8.881512 7.164884 33 H 5.739793 7.647118 7.230566 11.274435 8.085680 34 H 2.440166 4.189440 3.174841 7.094357 3.780337 35 H 2.120359 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820196 2.742026 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644115 2.673000 3.401445 39 H 6.184530 5.870665 4.631903 2.673274 3.401507 40 H 3.784651 4.022170 2.686875 4.590108 2.148096 41 H 4.899689 7.145388 6.290314 9.774552 6.919995 42 H 7.639167 10.054615 9.629359 13.927625 10.618842 43 H 6.510983 8.775596 8.659551 13.611221 9.864638 44 H 3.387403 5.160519 5.010289 9.858613 6.122779 45 H 2.569723 3.956270 3.547287 8.105676 4.479180 46 H 2.769324 4.791368 4.198131 8.597390 5.102147 47 H 2.685117 4.464727 4.392228 9.448121 5.588224 48 H 3.436938 5.698739 5.407188 10.257760 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031672 9.070637 9.025597 7.925006 6.718405 27 C 8.702101 9.608970 9.365621 8.151580 7.069295 28 C 10.082203 10.990373 10.724506 9.489503 8.430285 29 C 10.838902 11.846026 11.706388 10.526759 9.387010 30 C 10.316525 11.422563 11.444982 10.360295 9.132852 31 C 8.963030 10.091851 10.173766 9.140347 7.882253 32 H 7.933135 8.371713 8.094798 7.336792 6.841006 33 H 9.088254 10.046482 10.107283 9.217227 8.168693 34 H 5.104757 5.995504 5.839043 4.726592 3.538844 35 H 6.797029 8.065430 8.393813 7.543031 6.170841 36 H 2.929253 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263445 9.056067 8.681109 7.414158 6.432773 42 H 11.915610 12.911992 12.743963 11.543902 10.425610 43 H 11.040874 12.198995 12.304977 11.266959 10.007024 44 H 7.076622 8.228825 8.539791 7.771866 6.543400 45 H 5.409862 6.502993 6.797841 6.086196 4.904936 46 H 6.455266 7.444996 7.325335 6.172321 4.940641 47 H 6.782672 7.941594 8.097402 7.135845 5.821763 48 H 7.837335 8.942427 8.944947 7.838031 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612857 6.429515 7.189277 7.200356 33 H 3.166055 3.689830 4.094491 4.083600 3.606112 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989201 5.046324 4.094282 36 H 7.308991 8.318830 9.600984 10.029785 9.215796 37 H 8.331416 9.142331 10.508209 11.150998 10.504461 38 H 10.045917 10.630005 12.013161 12.838785 12.368837 39 H 8.148949 8.191559 9.476933 10.606751 10.581673 40 H 5.904849 6.139090 7.478013 8.484417 8.322699 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975771 4.040428 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319636 3.649047 4.727765 5.433468 5.217273 47 H 4.007837 4.724258 5.633815 5.956964 5.404928 48 H 2.671947 3.194773 3.927327 4.236445 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434559 5.024660 4.982100 0.000000 35 H 2.827980 7.126648 4.779802 3.483583 0.000000 36 H 7.861024 8.796477 8.574207 5.230104 5.211526 37 H 9.129045 8.394227 9.261524 5.632524 6.806432 38 H 11.022694 9.124409 10.880910 7.017700 8.931499 39 H 9.437548 7.383306 9.494064 5.012706 8.081808 40 H 7.130679 6.480392 7.591291 2.756625 5.632990 41 H 3.363420 5.278902 4.253261 3.182828 4.521332 42 H 3.383811 7.967544 4.847944 6.933365 6.052490 43 H 2.132504 7.986099 4.103014 6.554082 4.562787 44 H 2.800209 5.158835 2.677559 3.644839 2.561069 45 H 4.099032 4.602618 3.783847 2.559404 3.028848 46 H 4.242162 7.415415 6.259524 2.653511 3.060121 47 H 4.428737 8.596353 6.840298 3.881576 2.514094 48 H 3.069374 7.887895 5.750523 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317033 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744379 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814945 10.099465 7.351511 5.456606 42 H 11.091051 12.233252 13.909941 11.582880 9.502757 43 H 9.723364 11.145002 13.113400 11.541162 9.239241 44 H 6.056173 7.087168 9.032625 8.286773 6.107826 45 H 4.864731 5.513103 7.318793 6.656071 4.598839 46 H 5.798913 6.885434 8.468954 6.399598 4.061893 47 H 5.351686 6.963056 8.869694 7.555540 5.164529 48 H 6.691900 8.110854 9.929638 8.105677 5.719903 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974885 4.514112 0.000000 45 H 4.571361 7.187004 6.069620 1.770110 0.000000 46 H 3.490856 6.387167 6.050621 4.763284 4.411684 47 H 4.893549 6.870054 5.983101 4.908915 4.829180 48 H 3.557999 5.131490 4.544766 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492492247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000193 0.000000735 0.000000242 2 9 0.000000441 0.000001099 0.000000649 3 9 -0.000000346 0.000000388 -0.000000109 4 8 -0.000000166 -0.000000080 -0.000000063 5 7 0.000000829 -0.000000092 0.000000215 6 7 0.000000850 -0.000000588 0.000000427 7 7 0.000000967 -0.000000542 0.000000336 8 7 -0.000000113 0.000000021 -0.000000162 9 7 -0.000000407 -0.000002156 -0.000001090 10 6 0.000000867 -0.000000917 0.000000318 11 6 0.000000913 0.000000094 0.000000529 12 6 0.000000341 -0.000000022 0.000000352 13 6 0.000000085 0.000000391 0.000000114 14 6 -0.000000175 0.000000617 0.000000280 15 6 -0.000000606 0.000000874 -0.000000058 16 6 -0.000000446 0.000000599 -0.000000146 17 6 -0.000000069 0.000000297 -0.000000005 18 6 -0.000000300 -0.000000162 0.000000204 19 6 -0.000000576 -0.000001710 -0.000001095 20 6 -0.000000208 -0.000000485 -0.000000368 21 6 -0.000000073 -0.000000687 -0.000000313 22 6 -0.000000027 -0.000001122 -0.000000552 23 6 -0.000000368 -0.000001340 -0.000000717 24 6 -0.000000508 -0.000001218 -0.000000697 25 6 -0.000000386 -0.000000797 -0.000000555 26 6 -0.000000019 0.000000550 0.000000213 27 6 -0.000000180 0.000000388 0.000000042 28 6 -0.000000197 0.000000555 0.000000180 29 6 -0.000000034 0.000000975 0.000000294 30 6 0.000000133 0.000001150 0.000000551 31 6 0.000000100 0.000000937 0.000000604 32 1 0.000001012 -0.000001142 0.000000165 33 1 0.000000969 0.000000169 0.000000704 34 1 -0.000000180 -0.000000115 -0.000000219 35 1 0.000000004 0.000000959 0.000000360 36 1 -0.000000005 0.000000282 0.000000073 37 1 0.000000085 -0.000000457 -0.000000153 38 1 -0.000000026 -0.000001191 -0.000000543 39 1 -0.000000687 -0.000001399 -0.000000957 40 1 -0.000000562 -0.000000658 -0.000000608 41 1 -0.000000311 0.000000087 -0.000000178 42 1 -0.000000073 0.000001108 0.000000389 43 1 0.000000267 0.000001438 0.000000733 44 1 0.000000666 0.000000483 0.000000581 45 1 0.000000545 0.000000064 0.000000365 46 1 -0.000000784 0.000000545 -0.000000269 47 1 -0.000000777 0.000001054 -0.000000067 48 1 -0.000000660 0.000001019 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 RMS 0.000000628 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 0.000000073 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= -6.82D-12 DEPred=-1.37D-11 R= 4.97D-01 Trust test= 4.97D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-9.88833930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 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0.00058 D121 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.007857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978115 7.926471 6.673805 2 9 0 -1.988855 10.819382 2.821660 3 9 0 2.368171 9.375496 -0.054380 4 8 0 1.084425 8.418283 4.470443 5 7 0 1.125759 11.197772 5.089107 6 7 0 2.143722 10.918716 5.934774 7 7 0 2.701397 12.623980 4.566419 8 7 0 -0.492433 7.381488 6.490003 9 7 0 3.769455 4.254615 11.989859 10 6 0 3.060332 11.797225 5.582705 11 6 0 1.479416 12.213741 4.284227 12 6 0 -0.101790 10.427965 5.116084 13 6 0 -0.055047 9.191346 4.179925 14 6 0 -1.351262 8.339402 4.374017 15 6 0 -1.369208 7.118124 3.444044 16 6 0 -1.478476 7.879641 5.803460 17 6 0 -2.193891 7.228605 8.034236 18 6 0 -0.874592 7.012637 7.765505 19 6 0 2.985444 4.722376 11.278430 20 6 0 0.120968 6.429655 8.682224 21 6 0 -0.114447 6.371268 10.060162 22 6 0 0.818264 5.809950 10.914102 23 6 0 2.013885 5.301683 10.397119 24 6 0 2.264341 5.361594 9.023613 25 6 0 1.322372 5.922091 8.177871 26 6 0 0.070078 9.649266 2.730205 27 6 0 1.179251 9.294629 1.966540 28 6 0 1.283846 9.733954 0.658685 29 6 0 0.321203 10.524501 0.058039 30 6 0 -0.790602 10.885531 0.808420 31 6 0 -0.892529 10.445710 2.114772 32 1 0 4.019123 11.848672 6.079469 33 1 0 0.823831 12.619199 3.527247 34 1 0 0.912129 7.972867 5.323130 35 1 0 -2.207677 8.975033 4.140839 36 1 0 -2.744158 7.002806 8.934847 37 1 0 -1.027494 6.782080 10.475317 38 1 0 0.628959 5.770803 11.980358 39 1 0 3.191548 4.967313 8.624392 40 1 0 1.511063 5.963156 7.112406 41 1 0 1.954137 8.677059 2.399309 42 1 0 0.441644 10.846931 -0.968924 43 1 0 -1.578958 11.502550 0.394458 44 1 0 -0.929833 11.080966 4.841716 45 1 0 -0.239765 10.104716 6.147101 46 1 0 -0.487224 6.499166 3.616943 47 1 0 -2.260318 6.514473 3.627476 48 1 0 -1.377447 7.428121 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917986 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647678 4.234243 4.799821 0.000000 5 N 5.482195 3.871088 5.596403 2.847809 0.000000 6 N 5.977701 5.174895 6.188850 3.085213 1.352506 7 N 7.665803 5.319702 5.658221 4.506851 2.188586 8 N 2.551354 5.245487 7.415394 2.764063 4.375508 9 N 9.341983 12.661365 13.162473 9.004839 10.139868 10 C 7.255073 5.837280 6.174186 4.069224 2.084599 11 C 6.630261 4.014007 5.260136 3.820498 1.343540 12 C 4.117914 2.996432 5.825984 2.421318 1.449210 13 C 4.045204 2.869669 4.882134 1.407275 2.499332 14 C 2.847137 2.994434 5.875233 2.438870 3.849320 15 C 3.697751 3.804029 5.594881 2.960443 5.057136 16 C 1.734534 4.218257 7.165792 2.938628 4.278123 17 C 1.718370 6.332982 9.531383 4.986312 5.953835 18 C 2.540022 6.338335 8.789153 4.083016 5.355359 19 C 8.187359 11.551368 12.266423 7.976358 9.148601 20 C 3.984786 7.620188 9.489792 4.756258 6.054340 21 C 4.699645 8.700289 10.839406 6.072274 7.038795 22 C 6.072254 9.922799 11.637135 6.956650 7.940639 23 C 6.758154 10.190903 11.222980 6.760368 7.982958 24 C 6.291545 9.292005 9.926336 5.609537 7.130054 25 C 4.977343 7.977260 8.988306 4.475780 6.116529 26 C 5.273660 2.369966 3.620787 2.360646 3.012765 27 C 6.427588 3.618425 2.346101 2.654526 3.657217 28 C 7.590321 4.070281 1.346371 4.037358 4.668660 29 C 7.836046 3.613990 2.350091 4.948532 5.139284 30 C 6.924160 2.343784 3.605895 4.797233 4.700448 31 C 5.610795 1.356928 4.059894 3.683476 3.672295 32 H 8.043522 6.911481 6.816623 4.792598 3.126666 33 H 6.810089 3.412975 5.072932 4.313377 2.133313 34 H 4.118309 4.772390 5.745001 0.977321 3.240434 35 H 2.847626 2.278100 6.220822 3.355078 4.117230 36 H 2.453611 7.246226 10.609984 6.049175 6.882130 37 H 4.423352 8.706462 11.363576 6.572356 7.290136 38 H 6.768855 10.780670 12.682806 7.975927 8.785678 39 H 7.115205 9.734217 9.768884 5.796934 7.455490 40 H 4.919318 7.364975 7.983828 3.631753 5.625247 41 H 6.569765 4.507229 2.584536 2.261186 3.778256 42 H 8.867646 4.502956 2.590950 5.991512 6.106623 43 H 7.360447 2.554612 4.506179 5.763677 5.426612 44 H 4.183641 2.295775 6.144690 3.359310 2.073718 45 H 3.538464 3.824739 6.766938 2.721896 2.044207 46 H 4.193584 4.642374 5.468561 2.623271 5.181301 47 H 3.433524 4.388082 6.569964 3.939846 5.961138 48 H 4.592891 3.471904 4.882125 3.367054 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446298 6.433074 0.000000 9 N 9.149716 11.238082 7.628200 0.000000 10 C 1.317537 1.358380 5.739691 9.921967 0.000000 11 C 2.200613 1.319532 5.666066 11.312326 2.087780 12 C 2.439962 3.603120 3.364710 10.017263 3.477301 13 C 3.301194 4.419314 2.967044 9.999659 4.296973 14 C 4.615597 5.900735 2.476405 10.045311 5.734075 15 C 5.743597 6.938588 3.180560 10.374801 6.788864 16 C 4.730067 6.442854 1.300684 8.885557 5.999748 17 C 6.069559 8.068437 2.302822 7.749391 7.381676 18 C 5.264907 7.383023 1.381667 6.857041 6.568145 19 C 8.225436 10.371458 6.488108 1.157412 9.082972 20 C 5.638412 7.871984 2.467404 5.383558 6.859860 21 C 6.541975 8.786729 3.729538 4.825831 7.718021 22 C 7.256035 9.501067 4.874455 3.505118 8.324549 23 C 7.174987 9.385402 5.086529 2.591370 8.152650 24 C 6.359016 8.532283 4.254287 3.505621 7.341035 25 C 5.538263 7.736900 2.876153 4.827001 6.653765 26 C 4.022532 4.375437 4.426660 11.337056 4.657478 27 C 4.394854 4.490086 5.188097 11.514244 4.783105 28 C 5.475413 5.062814 6.534028 12.829532 5.626629 29 C 6.165467 5.513494 7.204907 13.912951 6.296394 30 C 5.906848 5.416531 6.681886 13.776346 6.201182 31 C 4.902547 4.865360 5.356508 12.553131 5.429388 32 H 2.098305 2.151006 6.362264 9.626253 1.081065 33 H 3.229542 2.145963 6.159877 12.258008 3.146822 34 H 3.250993 5.040531 1.919404 8.150765 4.394072 35 H 5.092227 6.131472 3.316627 10.936890 6.147818 36 H 6.944506 8.962970 3.345285 7.701480 8.241081 37 H 6.912662 9.107552 4.065502 5.629622 8.111698 38 H 8.083601 10.306675 5.830594 3.487353 9.119172 39 H 6.614467 8.679398 4.894443 3.488306 7.477751 40 H 5.132704 7.229490 2.532399 5.639946 6.227084 41 H 4.190523 4.564313 4.939431 10.715971 4.592724 42 H 7.110785 6.237340 8.277523 14.915194 7.119300 43 H 6.700321 6.081472 7.437698 14.683031 6.966186 44 H 3.266166 3.955061 4.073611 10.944328 4.121105 45 H 2.527585 4.182784 2.756336 9.188870 3.751502 46 H 5.641510 6.970090 3.005494 9.657279 6.672241 47 H 6.642028 7.926304 3.474362 10.554362 7.748528 48 H 6.090403 6.952467 4.187062 11.338835 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799094 2.544393 1.563219 0.000000 15 C 5.897956 3.918815 2.562575 1.535152 0.000000 16 C 5.462749 2.976861 2.526378 1.506942 2.481672 17 C 7.239291 4.809199 4.825217 3.916772 4.664995 18 C 6.686714 4.391027 4.274905 3.672835 4.350954 19 C 10.358936 8.947585 8.922167 8.919687 9.277942 20 C 7.392119 5.362225 5.284753 4.937129 5.489367 21 C 8.368771 6.395378 6.521775 6.142924 6.775341 22 C 9.241261 7.469242 7.585885 7.340142 7.892916 23 C 9.242817 7.657949 7.619938 7.538548 7.942923 24 C 8.368382 6.821691 6.596050 6.599899 6.886194 25 C 7.400675 5.630779 5.344986 5.240326 5.575322 26 C 3.313269 2.515617 1.525462 2.537335 2.997964 27 C 3.739383 3.584012 2.536381 3.621035 3.662627 28 C 4.396833 4.719114 3.806072 4.763639 4.651826 29 C 4.696344 5.076619 4.348426 5.118541 5.091750 30 C 4.358710 4.386319 3.844262 4.417079 4.634075 31 C 3.668595 3.103781 2.557277 3.122684 3.614833 32 H 3.131498 4.464129 5.221926 6.638115 7.639219 33 H 1.080373 2.860539 3.598415 4.874905 5.922682 34 H 4.402971 2.664283 1.930554 2.481552 3.076695 35 H 4.909629 2.738042 2.163825 1.091717 2.153292 36 H 8.162150 5.770336 5.884752 4.952557 5.661511 37 H 8.609131 6.547578 6.810446 6.305231 7.047588 38 H 10.072992 8.327149 8.544866 8.268942 8.869983 39 H 8.618535 7.278256 6.938020 7.076284 7.229280 40 H 6.860716 5.149865 4.633935 4.619331 4.804871 41 H 4.035641 3.830584 2.733478 3.865119 3.816591 42 H 5.526368 6.123576 5.431235 6.168406 6.054541 43 H 4.998974 5.062658 4.689747 5.088638 5.344825 44 H 2.720010 1.089653 2.184922 2.812920 4.225004 45 H 3.297556 1.089277 2.176728 2.737807 4.183526 46 H 6.080240 4.222729 2.784162 2.169376 1.091283 47 H 6.848254 4.710691 3.511989 2.171191 1.091842 48 H 5.884081 4.244454 2.834369 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473561 4.226146 0.000000 21 C 4.717550 3.027126 2.500925 3.716497 1.399122 22 C 5.973047 4.402191 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933602 3.763200 2.452099 2.418956 25 C 4.161079 3.753893 2.487164 3.717337 1.398343 26 C 3.869689 6.254431 5.761811 10.288137 6.767202 27 C 4.877260 7.243167 6.561536 10.529916 7.377564 28 C 6.126794 8.530544 7.910203 11.865510 8.754876 29 C 6.576017 8.989346 8.553838 12.909687 9.549054 30 C 5.870176 8.219169 7.962876 12.722583 9.092996 31 C 4.531497 6.861732 6.611891 11.479019 7.764490 32 H 6.786235 7.985467 7.083672 8.881542 7.164893 33 H 5.739788 7.647097 7.230561 11.274450 8.085682 34 H 2.440164 4.189437 3.174839 7.094359 3.780337 35 H 2.120360 4.267170 4.332011 9.797898 5.703132 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820194 2.742032 2.723897 4.581599 2.158321 38 H 6.858757 5.066118 4.644115 2.672999 3.401445 39 H 6.184532 5.870663 4.631903 2.673274 3.401507 40 H 3.784653 4.022166 2.686875 4.590109 2.148096 41 H 4.899689 7.145387 6.290315 9.774554 6.919997 42 H 7.639166 10.054612 9.629358 13.927627 10.618843 43 H 6.510980 8.775588 8.659549 13.611222 9.864638 44 H 3.387395 5.160495 5.010279 9.858618 6.122776 45 H 2.569718 3.956248 3.547279 8.105683 4.479179 46 H 2.769324 4.791375 4.198128 8.597372 5.102138 47 H 2.685120 4.464743 4.392230 9.448107 5.588219 48 H 3.436939 5.698747 5.407186 10.257745 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031662 9.070628 9.025599 7.925018 6.718418 27 C 8.702092 9.608962 9.365623 8.151593 7.069309 28 C 10.082194 10.990366 10.724508 9.489516 8.430298 29 C 10.838893 11.846019 11.706390 10.526771 9.387022 30 C 10.316515 11.422555 11.444983 10.360306 9.132863 31 C 8.963019 10.091843 10.173767 9.140358 7.882264 32 H 7.933112 8.371699 8.094822 7.336854 6.841061 33 H 9.088233 10.046468 10.107295 9.217263 8.168727 34 H 5.104747 5.995497 5.839045 4.726605 3.538859 35 H 6.797028 8.065429 8.393814 7.543034 6.170845 36 H 2.929258 4.246316 5.260326 5.271292 4.275233 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263436 9.056060 8.681111 7.414172 6.432787 42 H 11.915601 12.911984 12.743965 11.543914 10.425622 43 H 11.040864 12.198986 12.304978 11.266970 10.007035 44 H 7.076602 8.228811 8.539795 7.771887 6.543420 45 H 5.409841 6.502979 6.797846 6.086219 4.904961 46 H 6.455261 7.444988 7.325319 6.172298 4.940619 47 H 6.782678 7.941595 8.097390 7.135823 5.821742 48 H 7.837333 8.942421 8.944934 7.838014 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823043 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612860 6.429515 7.189274 7.200350 33 H 3.166057 3.689836 4.094496 4.083600 3.606107 34 H 3.200410 3.617334 4.999665 5.880579 5.636090 35 H 2.762725 4.037450 4.989198 5.046320 4.094279 36 H 7.308985 8.318828 9.600981 10.029780 9.215788 37 H 8.331397 9.142314 10.508192 11.150980 10.504442 38 H 10.045903 10.629992 12.013147 12.838771 12.368823 39 H 8.148969 8.191580 9.476954 10.606772 10.581693 40 H 5.904874 6.139116 7.478038 8.484440 8.322720 41 H 2.145777 1.081263 2.143848 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975772 4.040427 45 H 3.461014 4.488534 5.708026 6.129240 5.423523 46 H 3.319642 3.649052 4.727772 5.433477 5.217282 47 H 4.007838 4.724257 5.633815 5.956967 5.404931 48 H 2.671947 3.194769 3.927327 4.236449 3.850224 31 32 33 34 35 31 C 0.000000 32 H 6.466177 0.000000 33 H 3.108862 4.161423 0.000000 34 H 4.434558 5.024672 4.982107 0.000000 35 H 2.827978 7.126649 4.779799 3.483581 0.000000 36 H 7.861015 8.796452 8.574179 5.230100 5.211526 37 H 9.129026 8.394175 9.261481 5.632507 6.806429 38 H 11.022680 9.124374 10.880882 7.017688 8.931497 39 H 9.437567 7.383401 9.494120 5.012727 8.081812 40 H 7.130701 6.480481 7.591348 2.756659 5.632995 41 H 3.363420 5.278909 4.253270 3.182829 4.521329 42 H 3.383811 7.967540 4.847943 6.933365 6.052486 43 H 2.132504 7.986092 4.103006 6.554082 4.562784 44 H 2.800208 5.158834 2.677559 3.644841 2.561068 45 H 4.099032 4.602617 3.783847 2.559407 3.028853 46 H 4.242169 7.415417 6.259529 2.653499 3.060122 47 H 4.428741 8.596355 6.840299 3.881568 2.514093 48 H 3.069381 7.887894 5.750526 3.754520 2.473940 36 37 38 39 40 36 H 0.000000 37 H 2.317045 0.000000 38 H 4.708597 2.455946 0.000000 39 H 6.282692 4.951729 4.298252 0.000000 40 H 4.744372 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814929 10.099452 7.351534 5.456635 42 H 11.091047 12.233235 13.909927 11.582901 9.502779 43 H 9.723355 11.144983 13.113386 11.541181 9.239261 44 H 6.056145 7.087130 9.032601 8.286807 6.107863 45 H 4.864705 5.513064 7.318768 6.656108 4.598883 46 H 5.798924 6.885436 8.468949 6.399569 4.061861 47 H 5.351706 6.963073 8.869701 7.555509 5.164494 48 H 6.691911 8.110856 9.929634 8.105655 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478996 5.974886 4.514111 0.000000 45 H 4.571363 7.187004 6.069619 1.770110 0.000000 46 H 3.490858 6.387177 6.050632 4.763283 4.411681 47 H 4.893547 6.870057 5.983106 4.908913 4.829181 48 H 3.557991 5.131495 4.544776 4.417729 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298969 0.0724516 0.0654895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493216031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2414 2236. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000247 0.000000705 0.000000316 2 9 0.000000238 0.000001173 0.000000689 3 9 -0.000000426 0.000000404 -0.000000044 4 8 -0.000000116 0.000000033 -0.000000175 5 7 0.000000516 -0.000000258 0.000000631 6 7 0.000000640 -0.000000631 -0.000000037 7 7 0.000001183 -0.000000477 0.000000657 8 7 -0.000000248 0.000000123 -0.000000187 9 7 -0.000000499 -0.000002126 -0.000001154 10 6 0.000001035 -0.000000612 0.000000157 11 6 0.000000945 -0.000000392 0.000000457 12 6 0.000000708 0.000000451 0.000000402 13 6 -0.000000038 0.000000229 0.000000208 14 6 -0.000000157 0.000000762 0.000000039 15 6 -0.000000680 0.000000773 -0.000000057 16 6 0.000000166 0.000000275 0.000000373 17 6 -0.000000090 0.000000234 0.000000095 18 6 -0.000000109 0.000000032 -0.000000340 19 6 -0.000000397 -0.000001767 -0.000000975 20 6 -0.000000240 -0.000000529 -0.000000373 21 6 -0.000000100 -0.000000675 -0.000000286 22 6 -0.000000237 -0.000001096 -0.000000552 23 6 -0.000000262 -0.000001400 -0.000000740 24 6 -0.000000494 -0.000001141 -0.000000774 25 6 -0.000000474 -0.000000732 -0.000000594 26 6 0.000000097 0.000000562 0.000000241 27 6 -0.000000197 0.000000367 0.000000069 28 6 -0.000000227 0.000000612 -0.000000003 29 6 -0.000000028 0.000000925 0.000000433 30 6 0.000000138 0.000001126 0.000000534 31 6 0.000000253 0.000000937 0.000000318 32 1 0.000001012 -0.000001182 0.000000178 33 1 0.000000909 0.000000245 0.000000626 34 1 -0.000000148 -0.000000180 -0.000000072 35 1 -0.000000033 0.000000941 0.000000390 36 1 -0.000000080 0.000000242 0.000000095 37 1 0.000000047 -0.000000529 -0.000000159 38 1 -0.000000074 -0.000001270 -0.000000511 39 1 -0.000000632 -0.000001327 -0.000000956 40 1 -0.000000515 -0.000000584 -0.000000583 41 1 -0.000000293 0.000000071 -0.000000128 42 1 -0.000000063 0.000001096 0.000000405 43 1 0.000000276 0.000001436 0.000000750 44 1 0.000000645 0.000000456 0.000000612 45 1 0.000000508 0.000000011 0.000000324 46 1 -0.000000780 0.000000583 -0.000000251 47 1 -0.000000776 0.000001069 -0.000000051 48 1 -0.000000659 0.000001035 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000628 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 0.000000078 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= 5.23D-11 DEPred=-2.01D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.13340903D-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= 2.87415804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01497 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 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=-2.279044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978125 7.926446 6.673799 2 9 0 -1.988855 10.819389 2.821661 3 9 0 2.368164 9.375486 -0.054382 4 8 0 1.084420 8.418279 4.470441 5 7 0 1.125772 11.197765 5.089106 6 7 0 2.143735 10.918701 5.934769 7 7 0 2.701420 12.623961 4.566414 8 7 0 -0.492434 7.381499 6.490007 9 7 0 3.769462 4.254638 11.989865 10 6 0 3.060351 11.797203 5.582699 11 6 0 1.479436 12.213730 4.284223 12 6 0 -0.101783 10.427968 5.116084 13 6 0 -0.055049 9.191348 4.179926 14 6 0 -1.351268 8.339411 4.374021 15 6 0 -1.369226 7.118135 3.444044 16 6 0 -1.478480 7.879644 5.803463 17 6 0 -2.193899 7.228581 8.034230 18 6 0 -0.874595 7.012632 7.765504 19 6 0 2.985450 4.722395 11.278435 20 6 0 0.120967 6.429657 8.682225 21 6 0 -0.114466 6.371235 10.060158 22 6 0 0.818247 5.809922 10.914099 23 6 0 2.013888 5.301696 10.397123 24 6 0 2.264363 5.361644 9.023622 25 6 0 1.322390 5.922134 8.177878 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179246 9.294626 1.966540 28 6 0 1.283841 9.733948 0.658684 29 6 0 0.321199 10.524498 0.058038 30 6 0 -0.790604 10.885532 0.808420 31 6 0 -0.892530 10.445713 2.114772 32 1 0 4.019143 11.848643 6.079461 33 1 0 0.823852 12.619193 3.527244 34 1 0 0.912127 7.972870 5.323133 35 1 0 -2.207681 8.975047 4.140850 36 1 0 -2.744169 7.002767 8.934836 37 1 0 -1.027530 6.782014 10.475309 38 1 0 0.628927 5.770746 11.980352 39 1 0 3.191586 4.967396 8.624405 40 1 0 1.511096 5.963226 7.112417 41 1 0 1.954131 8.677054 2.399308 42 1 0 0.441639 10.846925 -0.968926 43 1 0 -1.578959 11.502553 0.394458 44 1 0 -0.929821 11.080975 4.841716 45 1 0 -0.239760 10.104720 6.147102 46 1 0 -0.487243 6.499174 3.616935 47 1 0 -2.260337 6.514488 3.627481 48 1 0 -1.377471 7.428136 2.397809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918002 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647683 4.234244 4.799819 0.000000 5 N 5.482222 3.871095 5.596401 2.847806 0.000000 6 N 5.977726 5.174901 6.188845 3.085209 1.352505 7 N 7.665831 5.319711 5.658215 4.506846 2.188586 8 N 2.551354 5.245486 7.415392 2.764060 4.375500 9 N 9.341983 12.661363 13.162469 9.004837 10.139851 10 C 7.255099 5.837288 6.174181 4.069219 2.084599 11 C 6.630289 4.014015 5.260129 3.820493 1.343540 12 C 4.117941 2.996436 5.825983 2.421318 1.449209 13 C 4.045214 2.869670 4.882134 1.407275 2.499331 14 C 2.847137 2.994433 5.875234 2.438871 3.849319 15 C 3.697735 3.804021 5.594881 2.960446 5.057136 16 C 1.734535 4.218261 7.165791 2.938628 4.278126 17 C 1.718370 6.332994 9.531383 4.986316 5.953856 18 C 2.540022 6.338340 8.789152 4.083017 5.355363 19 C 8.187359 11.551367 12.266419 7.976356 9.148586 20 C 3.984786 7.620190 9.489790 4.756258 6.054337 21 C 4.699644 8.700302 10.839414 6.072286 7.038817 22 C 6.072253 9.922809 11.637142 6.956659 7.940653 23 C 6.758154 10.190903 11.222977 6.760366 7.982946 24 C 6.291546 9.291994 9.926321 5.609522 7.130015 25 C 4.977344 7.977249 8.988292 4.475764 6.116490 26 C 5.273668 2.369966 3.620786 2.360646 3.012765 27 C 6.427592 3.618425 2.346101 2.654524 3.657214 28 C 7.590325 4.070281 1.346371 4.037356 4.668659 29 C 7.836052 3.613990 2.350091 4.948531 5.139286 30 C 6.924169 2.343784 3.605895 4.797233 4.700452 31 C 5.610806 1.356928 4.059894 3.683476 3.672300 32 H 8.043546 6.911488 6.816617 4.792593 3.126666 33 H 6.810119 3.412984 5.072926 4.313373 2.133313 34 H 4.118315 4.772392 5.745001 0.977321 3.240425 35 H 2.847627 2.278100 6.220826 3.355078 4.117229 36 H 2.453610 7.246240 10.609984 6.049180 6.882157 37 H 4.423350 8.706484 11.363592 6.572377 7.290182 38 H 6.768853 10.780686 12.682820 7.975943 8.785708 39 H 7.115207 9.734198 9.768860 5.796909 7.455429 40 H 4.919321 7.364954 7.983801 3.631718 5.625181 41 H 6.569767 4.507229 2.584536 2.261184 3.778250 42 H 8.867652 4.502956 2.590950 5.991511 6.106625 43 H 7.360457 2.554612 4.506179 5.763676 5.426618 44 H 4.183675 2.295779 6.144687 3.359310 2.073718 45 H 3.538493 3.824740 6.766938 2.721897 2.044207 46 H 4.193569 4.642366 5.468554 2.623273 5.181299 47 H 3.433497 4.388077 6.569965 3.939848 5.961138 48 H 4.592875 3.471893 4.882130 3.367060 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446287 6.433065 0.000000 9 N 9.149694 11.238056 7.628201 0.000000 10 C 1.317537 1.358380 5.739680 9.921940 0.000000 11 C 2.200613 1.319532 5.666058 11.312307 2.087780 12 C 2.439962 3.603120 3.364706 10.017255 3.477301 13 C 3.301193 4.419313 2.967041 9.999657 4.296972 14 C 4.615594 5.900734 2.476406 10.045313 5.734074 15 C 5.743596 6.938587 3.180569 10.374815 6.788863 16 C 4.730069 6.442857 1.300684 8.885557 5.999749 17 C 6.069579 8.068459 2.302823 7.749391 7.381697 18 C 5.264910 7.383027 1.381667 6.857042 6.568147 19 C 8.225416 10.371435 6.488108 1.157412 9.082948 20 C 5.638406 7.871979 2.467404 5.383559 6.859854 21 C 6.541999 8.786753 3.729541 4.825831 7.718046 22 C 7.256051 9.501084 4.874457 3.505118 8.324566 23 C 7.174970 9.385384 5.086529 2.591370 8.152630 24 C 6.358966 8.532232 4.254285 3.505622 7.340979 25 C 5.538215 7.736852 2.876150 4.827002 6.653713 26 C 4.022531 4.375437 4.426658 11.337054 4.657478 27 C 4.394850 4.490082 5.188095 11.514241 4.783101 28 C 5.475411 5.062811 6.534026 12.829529 5.626627 29 C 6.165468 5.513497 7.204906 13.912949 6.296396 30 C 5.906851 5.416538 6.681885 13.776344 6.201188 31 C 4.902550 4.865366 5.356507 12.553128 5.429393 32 H 2.098305 2.151006 6.362252 9.626220 1.081065 33 H 3.229541 2.145963 6.159871 12.257991 3.146822 34 H 3.250980 5.040520 1.919403 8.150763 4.394060 35 H 5.092225 6.131472 3.316626 10.936888 6.147817 36 H 6.944533 8.963000 3.345285 7.701480 8.241109 37 H 6.912713 9.107604 4.065506 5.629621 8.111752 38 H 8.083635 10.306710 5.830597 3.487353 9.119209 39 H 6.614391 8.679317 4.894440 3.488307 7.477664 40 H 5.132623 7.229412 2.532395 5.639946 6.226999 41 H 4.190515 4.564304 4.939429 10.715968 4.592715 42 H 7.110787 6.237343 8.277521 14.915191 7.119302 43 H 6.700326 6.081481 7.437697 14.683028 6.966193 44 H 3.266166 3.955061 4.073610 10.944321 4.121105 45 H 2.527587 4.182785 2.756331 9.188863 3.751504 46 H 5.641508 6.970086 3.005506 9.657299 6.672238 47 H 6.642026 7.926304 3.474370 10.554376 7.748527 48 H 6.090404 6.952467 4.187070 11.338851 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976868 2.526380 1.506942 2.481671 17 C 7.239313 4.809220 4.825224 3.916772 4.664985 18 C 6.686719 4.391035 4.274907 3.672835 4.350955 19 C 10.358918 8.947577 8.922164 8.919689 9.277956 20 C 7.392115 5.362226 5.284753 4.937130 5.489373 21 C 8.368794 6.395398 6.521787 6.142927 6.775342 22 C 9.241277 7.469256 7.585893 7.340145 7.892920 23 C 9.242802 7.657943 7.619936 7.538550 7.942935 24 C 8.368339 6.821666 6.596036 6.599899 6.886212 25 C 7.400635 5.630754 5.344971 5.240325 5.575339 26 C 3.313268 2.515617 1.525463 2.537335 2.997962 27 C 3.739377 3.584010 2.536381 3.621036 3.662627 28 C 4.396829 4.719113 3.806072 4.763639 4.651824 29 C 4.696345 5.076619 4.348426 5.118540 5.091746 30 C 4.358715 4.386321 3.844262 4.417079 4.634068 31 C 3.668600 3.103783 2.557277 3.122684 3.614827 32 H 3.131498 4.464129 5.221924 6.638113 7.639218 33 H 1.080374 2.860538 3.598414 4.874906 5.922680 34 H 4.402961 2.664279 1.930554 2.481556 3.076705 35 H 4.909629 2.738041 2.163825 1.091717 2.153292 36 H 8.162179 5.770361 5.884761 4.952557 5.661499 37 H 8.609179 6.547616 6.810467 6.305237 7.047583 38 H 10.073024 8.327174 8.544881 8.268947 8.869985 39 H 8.618468 7.278216 6.937997 7.076282 7.229303 40 H 6.860648 5.149819 4.633906 4.619328 4.804896 41 H 4.035631 3.830581 2.733478 3.865120 3.816595 42 H 5.526369 6.123576 5.431235 6.168406 6.054536 43 H 4.998982 5.062660 4.689748 5.088637 5.344818 44 H 2.720010 1.089653 2.184922 2.812922 4.225005 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080235 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884080 4.244455 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161077 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761812 10.288135 6.767202 27 C 4.877260 7.243170 6.561536 10.529913 7.377563 28 C 6.126795 8.530546 7.910202 11.865507 8.754875 29 C 6.576018 8.989350 8.553839 12.909684 9.549053 30 C 5.870178 8.219176 7.962878 12.722580 9.092996 31 C 4.531500 6.861740 6.611894 11.479017 7.764491 32 H 6.786235 7.985486 7.083673 8.881512 7.164884 33 H 5.739794 7.647120 7.230567 11.274435 8.085680 34 H 2.440166 4.189441 3.174841 7.094356 3.780337 35 H 2.120359 4.267170 4.332009 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820196 2.742026 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644114 2.673000 3.401445 39 H 6.184530 5.870665 4.631903 2.673274 3.401507 40 H 3.784650 4.022170 2.686875 4.590108 2.148096 41 H 4.899689 7.145388 6.290314 9.774551 6.919995 42 H 7.639167 10.054616 9.629359 13.927624 10.618842 43 H 6.510983 8.775596 8.659551 13.611220 9.864638 44 H 3.387404 5.160521 5.010289 9.858612 6.122779 45 H 2.569723 3.956272 3.547288 8.105676 4.479181 46 H 2.769324 4.791367 4.198132 8.597390 5.102148 47 H 2.685116 4.464726 4.392228 9.448121 5.588224 48 H 3.436938 5.698738 5.407188 10.257760 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410234 2.784539 2.405859 1.384465 0.000000 26 C 8.031673 9.070637 9.025597 7.925005 6.718404 27 C 8.702102 9.608970 9.365620 8.151579 7.069294 28 C 10.082203 10.990373 10.724505 9.489502 8.430284 29 C 10.838902 11.846026 11.706388 10.526758 9.387009 30 C 10.316526 11.422564 11.444982 10.360294 9.132851 31 C 8.963031 10.091852 10.173765 9.140347 7.882252 32 H 7.933137 8.371715 8.094798 7.336790 6.841004 33 H 9.088255 10.046483 10.107283 9.217226 8.168692 34 H 5.104757 5.995504 5.839043 4.726591 3.538843 35 H 6.797029 8.065430 8.393813 7.543031 6.170841 36 H 2.929253 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397015 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082824 41 H 8.263445 9.056067 8.681108 7.414157 6.432771 42 H 11.915610 12.911992 12.743963 11.543901 10.425609 43 H 11.040875 12.198995 12.304977 11.266958 10.007024 44 H 7.076623 8.228826 8.539791 7.771865 6.543399 45 H 5.409863 6.502994 6.797841 6.086195 4.904935 46 H 6.455266 7.444997 7.325336 6.172323 4.940642 47 H 6.782671 7.941593 8.097402 7.135846 5.821764 48 H 7.837335 8.942427 8.944947 7.838032 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625826 5.612856 6.429513 7.189276 7.200356 33 H 3.166056 3.689830 4.094492 4.083601 3.606113 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037453 4.989202 5.046324 4.094283 36 H 7.308992 8.318831 9.600984 10.029785 9.215796 37 H 8.331417 9.142332 10.508210 11.150999 10.504462 38 H 10.045917 10.630005 12.013161 12.838785 12.368838 39 H 8.148947 8.191557 9.476931 10.606749 10.581672 40 H 5.904847 6.139088 7.478011 8.484416 8.322697 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988214 4.920624 4.975771 4.040428 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319636 3.649047 4.727764 5.433467 5.217271 47 H 4.007837 4.724259 5.633815 5.956965 5.404927 48 H 2.671947 3.194774 3.927328 4.236445 3.850215 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108868 4.161424 0.000000 34 H 4.434559 5.024659 4.982100 0.000000 35 H 2.827981 7.126648 4.779802 3.483583 0.000000 36 H 7.861025 8.796480 8.574208 5.230105 5.211526 37 H 9.129047 8.394231 9.261527 5.632524 6.806432 38 H 11.022695 9.124412 10.880912 7.017701 8.931499 39 H 9.437546 7.383302 9.494061 5.012705 8.081807 40 H 7.130677 6.480388 7.591288 2.756623 5.632990 41 H 3.363420 5.278900 4.253261 3.182828 4.521332 42 H 3.383811 7.967543 4.847944 6.933365 6.052491 43 H 2.132504 7.986100 4.103015 6.554082 4.562787 44 H 2.800210 5.158835 2.677559 3.644839 2.561069 45 H 4.099032 4.602619 3.783847 2.559404 3.028848 46 H 4.242160 7.415415 6.259525 2.653512 3.060121 47 H 4.428737 8.596353 6.840299 3.881577 2.514094 48 H 3.069373 7.887896 5.750523 3.754533 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317032 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744379 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814946 10.099465 7.351509 5.456604 42 H 11.091051 12.233253 13.909942 11.582878 9.502755 43 H 9.723365 11.145004 13.113401 11.541161 9.239239 44 H 6.056175 7.087170 9.032627 8.286771 6.107824 45 H 4.864734 5.513106 7.318795 6.656069 4.598837 46 H 5.798913 6.885434 8.468954 6.399599 4.061894 47 H 5.351684 6.963055 8.869693 7.555541 5.164530 48 H 6.691899 8.110853 9.929638 8.105678 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974885 4.514112 0.000000 45 H 4.571361 7.187004 6.069621 1.770110 0.000000 46 H 3.490857 6.387166 6.050620 4.763284 4.411684 47 H 4.893550 6.870054 5.983101 4.908915 4.829180 48 H 3.558001 5.131490 4.544764 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492350328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000001 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2644 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000023 0.000000756 0.000000219 2 9 0.000000447 0.000001097 0.000000656 3 9 -0.000000346 0.000000380 -0.000000113 4 8 -0.000000179 -0.000000108 -0.000000057 5 7 0.000000969 -0.000000091 0.000000126 6 7 0.000000734 -0.000000557 0.000000480 7 7 0.000000990 -0.000000584 0.000000198 8 7 -0.000000244 0.000000018 0.000000091 9 7 -0.000000452 -0.000002121 -0.000001133 10 6 0.000000858 -0.000000959 0.000000349 11 6 0.000000819 0.000000158 0.000000679 12 6 0.000000361 -0.000000047 0.000000368 13 6 0.000000113 0.000000428 0.000000136 14 6 -0.000000170 0.000000617 0.000000215 15 6 -0.000000577 0.000000887 -0.000000069 16 6 -0.000000231 0.000000554 -0.000000041 17 6 -0.000000013 0.000000240 0.000000039 18 6 -0.000000136 -0.000000103 -0.000000124 19 6 -0.000000430 -0.000001805 -0.000000955 20 6 -0.000000242 -0.000000486 -0.000000336 21 6 -0.000000086 -0.000000723 -0.000000381 22 6 -0.000000098 -0.000001128 -0.000000525 23 6 -0.000000428 -0.000001299 -0.000000772 24 6 -0.000000500 -0.000001164 -0.000000781 25 6 -0.000000410 -0.000000747 -0.000000546 26 6 -0.000000065 0.000000543 0.000000221 27 6 -0.000000150 0.000000377 0.000000010 28 6 -0.000000197 0.000000559 0.000000194 29 6 -0.000000049 0.000000978 0.000000293 30 6 0.000000151 0.000001147 0.000000562 31 6 0.000000101 0.000000950 0.000000588 32 1 0.000001028 -0.000001142 0.000000159 33 1 0.000000982 0.000000171 0.000000706 34 1 -0.000000221 -0.000000100 -0.000000239 35 1 -0.000000021 0.000000987 0.000000343 36 1 -0.000000020 0.000000270 0.000000075 37 1 0.000000078 -0.000000494 -0.000000148 38 1 -0.000000031 -0.000001227 -0.000000524 39 1 -0.000000651 -0.000001378 -0.000000944 40 1 -0.000000552 -0.000000637 -0.000000563 41 1 -0.000000316 0.000000084 -0.000000183 42 1 -0.000000076 0.000001105 0.000000392 43 1 0.000000270 0.000001436 0.000000736 44 1 0.000000665 0.000000482 0.000000579 45 1 0.000000545 0.000000068 0.000000355 46 1 -0.000000789 0.000000543 -0.000000270 47 1 -0.000000791 0.000001048 -0.000000064 48 1 -0.000000661 0.000001020 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 RMS 0.000000627 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 0.000000041 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= -9.73D-11 DEPred=-2.28D-11 R= 4.27D+00 Trust test= 4.27D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.91685426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 -0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 -0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A7 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91181 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 -0.00000 0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 0.00000 -0.00000 -0.00000 1.93270 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 0.00000 0.00000 1.90142 A32 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A36 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 0.00000 -0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15740 0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.20647 -0.00000 0.00000 -0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A74 2.14057 -0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 0.00000 0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 -0.00000 0.00000 -0.00000 -0.00000 -3.11457 D5 1.27170 -0.00000 0.00000 -0.00000 -0.00000 1.27170 D6 -0.83568 0.00000 0.00000 0.00000 0.00000 -0.83568 D7 -2.93454 0.00000 0.00000 0.00000 0.00000 -2.93454 D8 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D9 3.11832 -0.00000 0.00000 -0.00000 -0.00000 3.11832 D10 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D11 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D12 -3.11621 0.00000 0.00000 0.00000 0.00000 -3.11621 D13 0.03449 -0.00000 0.00000 -0.00000 -0.00000 0.03449 D14 -1.55881 -0.00000 0.00000 -0.00000 -0.00000 -1.55881 D15 2.58204 -0.00000 0.00000 -0.00000 -0.00000 2.58204 D16 0.54245 -0.00000 0.00000 -0.00000 -0.00000 0.54245 D17 1.55323 0.00000 0.00000 0.00000 0.00000 1.55323 D18 -0.58911 0.00000 0.00000 0.00000 0.00000 -0.58911 D19 -2.62870 0.00000 0.00000 0.00000 0.00000 -2.62870 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D25 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 -0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01304 -0.00000 0.00000 0.00000 0.00000 0.01304 D29 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D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01155 0.00000 0.00000 -0.00000 -0.00000 -0.01155 D106 3.12685 -0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.990048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978124 7.926447 6.673798 2 9 0 -1.988853 10.819392 2.821664 3 9 0 2.368161 9.375485 -0.054385 4 8 0 1.084421 8.418278 4.470440 5 7 0 1.125772 11.197765 5.089105 6 7 0 2.143735 10.918702 5.934768 7 7 0 2.701417 12.623963 4.566411 8 7 0 -0.492433 7.381498 6.490007 9 7 0 3.769460 4.254639 11.989868 10 6 0 3.060350 11.797205 5.582696 11 6 0 1.479432 12.213733 4.284224 12 6 0 -0.101782 10.427966 5.116085 13 6 0 -0.055048 9.191347 4.179925 14 6 0 -1.351266 8.339410 4.374020 15 6 0 -1.369224 7.118134 3.444043 16 6 0 -1.478479 7.879643 5.803463 17 6 0 -2.193899 7.228581 8.034229 18 6 0 -0.874595 7.012632 7.765504 19 6 0 2.985448 4.722395 11.278438 20 6 0 0.120967 6.429657 8.682225 21 6 0 -0.114466 6.371236 10.060159 22 6 0 0.818246 5.809923 10.914100 23 6 0 2.013887 5.301696 10.397124 24 6 0 2.264362 5.361642 9.023624 25 6 0 1.322390 5.922132 8.177879 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179245 9.294625 1.966538 28 6 0 1.283839 9.733948 0.658683 29 6 0 0.321198 10.524499 0.058038 30 6 0 -0.790603 10.885534 0.808422 31 6 0 -0.892529 10.445715 2.114774 32 1 0 4.019144 11.848645 6.079456 33 1 0 0.823847 12.619195 3.527247 34 1 0 0.912127 7.972868 5.323131 35 1 0 -2.207679 8.975046 4.140849 36 1 0 -2.744168 7.002769 8.934835 37 1 0 -1.027530 6.782016 10.475309 38 1 0 0.628926 5.770749 11.980353 39 1 0 3.191584 4.967393 8.624407 40 1 0 1.511096 5.963223 7.112418 41 1 0 1.954129 8.677051 2.399305 42 1 0 0.441638 10.846928 -0.968926 43 1 0 -1.578958 11.502557 0.394461 44 1 0 -0.929822 11.080972 4.841719 45 1 0 -0.239756 10.104717 6.147102 46 1 0 -0.487241 6.499172 3.616935 47 1 0 -2.260335 6.514487 3.627479 48 1 0 -1.377468 7.428134 2.397808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918000 0.000000 3 F 8.714983 5.416649 0.000000 4 O 4.647683 4.234244 4.799820 0.000000 5 N 5.482220 3.871091 5.596403 2.847808 0.000000 6 N 5.977726 5.174897 6.188848 3.085211 1.352505 7 N 7.665828 5.319704 5.658218 4.506848 2.188586 8 N 2.551354 5.245486 7.415392 2.764061 4.375501 9 N 9.341984 12.661363 13.162474 9.004839 10.139853 10 C 7.255098 5.837282 6.174183 4.069221 2.084599 11 C 6.630286 4.014009 5.260135 3.820496 1.343540 12 C 4.117938 2.996434 5.825984 2.421318 1.449209 13 C 4.045213 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875233 2.438870 3.849319 15 C 3.697736 3.804024 5.594879 2.960445 5.057136 16 C 1.734535 4.218261 7.165790 2.938627 4.278126 17 C 1.718370 6.332993 9.531383 4.986316 5.953855 18 C 2.540022 6.338339 8.789153 4.083018 5.355364 19 C 8.187359 11.551366 12.266424 7.976358 9.148587 20 C 3.984786 7.620190 9.489792 4.756259 6.054338 21 C 4.699644 8.700300 10.839416 6.072287 7.038817 22 C 6.072253 9.922807 11.637145 6.956661 7.940654 23 C 6.758154 10.190902 11.222981 6.760368 7.982947 24 C 6.291546 9.291994 9.926326 5.609524 7.130018 25 C 4.977344 7.977250 8.988295 4.475766 6.116493 26 C 5.273666 2.369966 3.620786 2.360646 3.012765 27 C 6.427591 3.618425 2.346101 2.654524 3.657216 28 C 7.590323 4.070281 1.346371 4.037357 4.668661 29 C 7.836051 3.613990 2.350091 4.948532 5.139286 30 C 6.924167 2.343783 3.605895 4.797233 4.700450 31 C 5.610804 1.356928 4.059894 3.683476 3.672297 32 H 8.043546 6.911483 6.816618 4.792594 3.126666 33 H 6.810114 3.412978 5.072933 4.313377 2.133313 34 H 4.118314 4.772391 5.745001 0.977321 3.240428 35 H 2.847627 2.278101 6.220824 3.355077 4.117229 36 H 2.453610 7.246238 10.609984 6.049180 6.882156 37 H 4.423350 8.706481 11.363593 6.572377 7.290181 38 H 6.768853 10.780684 12.682822 7.975944 8.785707 39 H 7.115207 9.734200 9.768865 5.796912 7.455433 40 H 4.919322 7.364956 7.983805 3.631720 5.625185 41 H 6.569766 4.507229 2.584536 2.261185 3.778254 42 H 8.867650 4.502956 2.590950 5.991511 6.106625 43 H 7.360455 2.554612 4.506179 5.763676 5.426615 44 H 4.183669 2.295777 6.144690 3.359310 2.073718 45 H 3.538492 3.824740 6.766938 2.721896 2.044207 46 H 4.193570 4.642369 5.468554 2.623272 5.181300 47 H 3.433498 4.388080 6.569962 3.939847 5.961138 48 H 4.592876 3.471897 4.882127 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446290 6.433066 0.000000 9 N 9.149697 11.238061 7.628201 0.000000 10 C 1.317537 1.358380 5.739682 9.921945 0.000000 11 C 2.200613 1.319532 5.666059 11.312310 2.087780 12 C 2.439962 3.603119 3.364705 10.017254 3.477301 13 C 3.301193 4.419312 2.967042 9.999657 4.296972 14 C 4.615595 5.900733 2.476407 10.045314 5.734074 15 C 5.743597 6.938586 3.180569 10.374815 6.788863 16 C 4.730069 6.442856 1.300684 8.885557 5.999750 17 C 6.069580 8.068458 2.302822 7.749391 7.381698 18 C 5.264912 7.383028 1.381667 6.857042 6.568149 19 C 8.225419 10.371439 6.488109 1.157412 9.082952 20 C 5.638408 7.871981 2.467404 5.383559 6.859857 21 C 6.542001 8.786755 3.729541 4.825831 7.718049 22 C 7.256053 9.501086 4.874457 3.505118 8.324569 23 C 7.174973 9.385388 5.086529 2.591370 8.152634 24 C 6.358970 8.532237 4.254286 3.505622 7.340984 25 C 5.538219 7.736857 2.876151 4.827002 6.653718 26 C 4.022531 4.375435 4.426658 11.337055 4.657476 27 C 4.394852 4.490083 5.188095 11.514244 4.783102 28 C 5.475413 5.062811 6.534027 12.829532 5.626626 29 C 6.165468 5.513494 7.204906 13.912951 6.296393 30 C 5.906849 5.416532 6.681885 13.776345 6.201183 31 C 4.902548 4.865361 5.356507 12.553129 5.429389 32 H 2.098305 2.151006 6.362255 9.626227 1.081065 33 H 3.229542 2.145963 6.159871 12.257993 3.146822 34 H 3.250984 5.040522 1.919403 8.150765 4.394063 35 H 5.092225 6.131470 3.316626 10.936889 6.147816 36 H 6.944533 8.962999 3.345285 7.701480 8.241110 37 H 6.912713 9.107604 4.065506 5.629621 8.111753 38 H 8.083636 10.306711 5.830597 3.487353 9.119211 39 H 6.614396 8.679324 4.894441 3.488307 7.477671 40 H 5.132628 7.229417 2.532395 5.639946 6.227005 41 H 4.190519 4.564307 4.939430 10.715972 4.592718 42 H 7.110786 6.237340 8.277522 14.915194 7.119300 43 H 6.700323 6.081474 7.437697 14.683029 6.966188 44 H 3.266166 3.955061 4.073607 10.944318 4.121105 45 H 2.527586 4.182785 2.756329 9.188859 3.751503 46 H 5.641510 6.970086 3.005506 9.657300 6.672238 47 H 6.642028 7.926303 3.474370 10.554377 7.748527 48 H 6.090405 6.952466 4.187070 11.338852 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391213 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897955 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976866 2.526380 1.506942 2.481671 17 C 7.239312 4.809218 4.825224 3.916772 4.664986 18 C 6.686719 4.391033 4.274907 3.672835 4.350956 19 C 10.358921 8.947576 8.922165 8.919690 9.277956 20 C 7.392116 5.362224 5.284754 4.937131 5.489374 21 C 8.368793 6.395396 6.521787 6.142927 6.775342 22 C 9.241277 7.469254 7.585894 7.340145 7.892921 23 C 9.242805 7.657942 7.619937 7.538551 7.942935 24 C 8.368343 6.821666 6.596038 6.599900 6.886213 25 C 7.400638 5.630753 5.344973 5.240325 5.575339 26 C 3.313269 2.515617 1.525463 2.537334 2.997963 27 C 3.739382 3.584012 2.536381 3.621035 3.662625 28 C 4.396833 4.719115 3.806072 4.763638 4.651823 29 C 4.696346 5.076620 4.348426 5.118540 5.091746 30 C 4.358712 4.386320 3.844262 4.417079 4.634070 31 C 3.668597 3.103782 2.557277 3.122684 3.614829 32 H 3.131498 4.464128 5.221924 6.638113 7.639217 33 H 1.080373 2.860538 3.598414 4.874905 5.922681 34 H 4.402964 2.664279 1.930553 2.481554 3.076703 35 H 4.909628 2.738041 2.163824 1.091717 2.153292 36 H 8.162177 5.770358 5.884761 4.952557 5.661500 37 H 8.609177 6.547613 6.810466 6.305236 7.047583 38 H 10.073024 8.327171 8.544880 8.268947 8.869985 39 H 8.618474 7.278217 6.937999 7.076283 7.229303 40 H 6.860653 5.149820 4.633908 4.619329 4.804896 41 H 4.035638 3.830583 2.733478 3.865118 3.816592 42 H 5.526370 6.123577 5.431235 6.168405 6.054537 43 H 4.998978 5.062660 4.689748 5.088637 5.344820 44 H 2.720010 1.089653 2.184922 2.812921 4.225004 45 H 3.297556 1.089277 2.176728 2.737806 4.183527 46 H 6.080237 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710691 3.511989 2.171191 1.091842 48 H 5.884080 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717551 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402188 3.771720 2.451984 2.418994 23 C 6.320139 5.196308 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763201 2.452099 2.418956 25 C 4.161078 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254436 5.761813 10.288137 6.767202 27 C 4.877259 7.243170 6.561536 10.529916 7.377564 28 C 6.126794 8.530546 7.910203 11.865510 8.754876 29 C 6.576017 8.989350 8.553839 12.909687 9.549054 30 C 5.870178 8.219175 7.962878 12.722582 9.092997 31 C 4.531499 6.861739 6.611894 11.479017 7.764491 32 H 6.786236 7.985488 7.083676 8.881519 7.164889 33 H 5.739792 7.647116 7.230566 11.274437 8.085681 34 H 2.440165 4.189441 3.174841 7.094358 3.780338 35 H 2.120359 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205161 6.597051 2.932791 37 H 4.820196 2.742026 2.723897 4.581599 2.158321 38 H 6.858758 5.066114 4.644114 2.672999 3.401445 39 H 6.184531 5.870665 4.631903 2.673274 3.401507 40 H 3.784651 4.022170 2.686876 4.590108 2.148096 41 H 4.899688 7.145388 6.290315 9.774555 6.919997 42 H 7.639167 10.054615 9.629359 13.927627 10.618843 43 H 6.510982 8.775595 8.659551 13.611221 9.864639 44 H 3.387400 5.160516 5.010286 9.858610 6.122775 45 H 2.569722 3.956270 3.547285 8.105673 4.479178 46 H 2.769324 4.791368 4.198132 8.597391 5.102148 47 H 2.685117 4.464727 4.392229 9.448122 5.588224 48 H 3.436938 5.698739 5.407188 10.257761 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031673 9.070638 9.025599 7.925007 6.718406 27 C 8.702103 9.608972 9.365623 8.151582 7.069297 28 C 10.082204 10.990375 10.724508 9.489506 8.430287 29 C 10.838903 11.846028 11.706390 10.526761 9.387011 30 C 10.316525 11.422564 11.444983 10.360296 9.132853 31 C 8.963030 10.091852 10.173766 9.140348 7.882253 32 H 7.933142 8.371720 8.094804 7.336797 6.841010 33 H 9.088254 10.046483 10.107285 9.217229 8.168695 34 H 5.104758 5.995506 5.839045 4.726594 3.538845 35 H 6.797029 8.065430 8.393813 7.543032 6.170841 36 H 2.929253 4.246312 5.260326 5.271295 4.275237 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263447 9.056069 8.681112 7.414161 6.432775 42 H 11.915611 12.911993 12.743965 11.543904 10.425612 43 H 11.040874 12.198995 12.304978 11.266960 10.007025 44 H 7.076619 8.228822 8.539788 7.771864 6.543397 45 H 5.409860 6.502991 6.797838 6.086192 4.904933 46 H 6.455266 7.444997 7.325337 6.172323 4.940643 47 H 6.782672 7.941594 8.097403 7.135846 5.821764 48 H 7.837336 8.942427 8.944948 7.838032 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625824 5.612855 6.429512 7.189272 7.200351 33 H 3.166057 3.689836 4.094497 4.083603 3.606111 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762726 4.037451 4.989200 5.046323 4.094282 36 H 7.308991 8.318830 9.600983 10.029785 9.215795 37 H 8.331416 9.142332 10.508210 11.150999 10.504461 38 H 10.045917 10.630007 12.013163 12.838786 12.368837 39 H 8.148950 8.191561 9.476936 10.606754 10.581675 40 H 5.904850 6.139091 7.478015 8.484419 8.322700 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740085 3.988216 4.920626 4.975773 4.040429 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319637 3.649046 4.727764 5.433468 5.217274 47 H 4.007837 4.724257 5.633813 5.956964 5.404928 48 H 2.671947 3.194771 3.927326 4.236445 3.850217 31 32 33 34 35 31 C 0.000000 32 H 6.466178 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434558 5.024662 4.982102 0.000000 35 H 2.827980 7.126647 4.779799 3.483582 0.000000 36 H 7.861023 8.796482 8.574204 5.230105 5.211526 37 H 9.129045 8.394234 9.261523 5.632525 6.806432 38 H 11.022694 9.124417 10.880910 7.017702 8.931499 39 H 9.437549 7.383310 9.494067 5.012707 8.081808 40 H 7.130680 6.480395 7.591293 2.756626 5.632991 41 H 3.363420 5.278902 4.253268 3.182829 4.521330 42 H 3.383811 7.967539 4.847947 6.933365 6.052489 43 H 2.132504 7.986094 4.103011 6.554082 4.562787 44 H 2.800210 5.158834 2.677558 3.644837 2.561068 45 H 4.099032 4.602618 3.783847 2.559402 3.028850 46 H 4.242163 7.415415 6.259527 2.653510 3.060121 47 H 4.428739 8.596353 6.840298 3.881575 2.514094 48 H 3.069376 7.887894 5.750524 3.754530 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317032 0.000000 38 H 4.708590 2.455945 0.000000 39 H 6.282697 4.951729 4.298252 0.000000 40 H 4.744379 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814947 10.099467 7.351514 5.456608 42 H 11.091050 12.233253 13.909942 11.582883 9.502759 43 H 9.723363 11.145002 13.113400 11.541163 9.239242 44 H 6.056170 7.087165 9.032622 8.286771 6.107823 45 H 4.864731 5.513102 7.318791 6.656067 4.598835 46 H 5.798913 6.885435 8.468955 6.399600 4.061895 47 H 5.351686 6.963056 8.869694 7.555542 5.164530 48 H 6.691900 8.110854 9.929638 8.105679 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974887 4.514113 0.000000 45 H 4.571362 7.187005 6.069621 1.770110 0.000000 46 H 3.490855 6.387168 6.050623 4.763283 4.411683 47 H 4.893547 6.870054 5.983103 4.908913 4.829181 48 H 3.557996 5.131490 4.544768 4.417727 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724517 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492068822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3163 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 1486. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 2 cycles NFock= 2 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 -0.000000020 0.000000694 0.000000258 2 9 0.000000393 0.000001092 0.000000644 3 9 -0.000000350 0.000000409 -0.000000077 4 8 -0.000000119 -0.000000029 -0.000000067 5 7 0.000000556 0.000000048 0.000000482 6 7 0.000000869 -0.000000666 0.000000094 7 7 0.000000926 -0.000000333 0.000000610 8 7 -0.000000155 0.000000089 -0.000000104 9 7 -0.000000400 -0.000002177 -0.000001093 10 6 0.000001004 -0.000000870 0.000000344 11 6 0.000001117 -0.000000358 0.000000239 12 6 0.000000382 0.000000147 0.000000416 13 6 0.000000075 0.000000390 0.000000124 14 6 -0.000000208 0.000000693 0.000000174 15 6 -0.000000622 0.000000849 -0.000000035 16 6 -0.000000231 0.000000428 0.000000051 17 6 -0.000000087 0.000000272 0.000000056 18 6 -0.000000164 -0.000000081 -0.000000120 19 6 -0.000000590 -0.000001663 -0.000001115 20 6 -0.000000247 -0.000000497 -0.000000369 21 6 -0.000000102 -0.000000686 -0.000000320 22 6 -0.000000079 -0.000001155 -0.000000538 23 6 -0.000000307 -0.000001381 -0.000000718 24 6 -0.000000472 -0.000001178 -0.000000691 25 6 -0.000000419 -0.000000753 -0.000000565 26 6 -0.000000000 0.000000570 0.000000230 27 6 -0.000000178 0.000000408 0.000000050 28 6 -0.000000196 0.000000556 0.000000130 29 6 -0.000000054 0.000000956 0.000000332 30 6 0.000000130 0.000001128 0.000000538 31 6 0.000000112 0.000000934 0.000000543 32 1 0.000001015 -0.000001134 0.000000178 33 1 0.000000955 0.000000174 0.000000674 34 1 -0.000000125 -0.000000169 -0.000000145 35 1 -0.000000032 0.000000945 0.000000364 36 1 -0.000000043 0.000000261 0.000000082 37 1 0.000000065 -0.000000516 -0.000000156 38 1 -0.000000058 -0.000001246 -0.000000534 39 1 -0.000000659 -0.000001341 -0.000000952 40 1 -0.000000536 -0.000000606 -0.000000592 41 1 -0.000000292 0.000000092 -0.000000158 42 1 -0.000000067 0.000001106 0.000000392 43 1 0.000000271 0.000001430 0.000000736 44 1 0.000000656 0.000000477 0.000000576 45 1 0.000000512 0.000000043 0.000000347 46 1 -0.000000786 0.000000553 -0.000000267 47 1 -0.000000778 0.000001063 -0.000000059 48 1 -0.000000662 0.000001036 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002177 RMS 0.000000624 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 0.000000048 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= -1.55D-11 DEPred=-1.99D-12 R= 7.77D+00 Trust test= 7.77D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.67692324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 -0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 -0.00000 -0.00000 1.85724 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.594903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926442 6.673800 2 9 0 -1.988858 10.819386 2.821657 3 9 0 2.368165 9.375486 -0.054379 4 8 0 1.084417 8.418281 4.470442 5 7 0 1.125775 11.197764 5.089105 6 7 0 2.143732 10.918699 5.934775 7 7 0 2.701432 12.623950 4.566414 8 7 0 -0.492434 7.381505 6.490010 9 7 0 3.769466 4.254640 11.989861 10 6 0 3.060354 11.797195 5.582705 11 6 0 1.479448 12.213722 4.284218 12 6 0 -0.101784 10.427972 5.116082 13 6 0 -0.055051 9.191350 4.179926 14 6 0 -1.351270 8.339415 4.374023 15 6 0 -1.369232 7.118140 3.444046 16 6 0 -1.478481 7.879647 5.803466 17 6 0 -2.193901 7.228577 8.034230 18 6 0 -0.874596 7.012634 7.765506 19 6 0 2.985453 4.722397 11.278433 20 6 0 0.120967 6.429659 8.682226 21 6 0 -0.114471 6.371222 10.060157 22 6 0 0.818242 5.809909 10.914097 23 6 0 2.013891 5.301699 10.397121 24 6 0 2.264371 5.361662 9.023622 25 6 0 1.322398 5.922152 8.177880 26 6 0 0.070073 9.649267 2.730205 27 6 0 1.179245 9.294626 1.966541 28 6 0 1.283841 9.733947 0.658685 29 6 0 0.321198 10.524493 0.058036 30 6 0 -0.790606 10.885526 0.808417 31 6 0 -0.892532 10.445710 2.114769 32 1 0 4.019144 11.848633 6.079473 33 1 0 0.823870 12.619183 3.527233 34 1 0 0.912124 7.972875 5.323135 35 1 0 -2.207683 8.975052 4.140854 36 1 0 -2.744171 7.002760 8.934835 37 1 0 -1.027541 6.781989 10.475308 38 1 0 0.628918 5.770721 11.980348 39 1 0 3.191599 4.967427 8.624406 40 1 0 1.511108 5.963255 7.112419 41 1 0 1.954131 8.677057 2.399311 42 1 0 0.441639 10.846919 -0.968929 43 1 0 -1.578962 11.502545 0.394453 44 1 0 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6.332998 9.531383 4.986316 5.953860 18 C 2.540022 6.338342 8.789151 4.083016 5.355364 19 C 8.187359 11.551368 12.266414 7.976354 9.148582 20 C 3.984786 7.620192 9.489787 4.756256 6.054335 21 C 4.699644 8.700309 10.839416 6.072290 7.038827 22 C 6.072253 9.922815 11.637142 6.956662 7.940661 23 C 6.758154 10.190904 11.222973 6.760364 7.982942 24 C 6.291546 9.291990 9.926312 5.609515 7.130001 25 C 4.977344 7.977245 8.988283 4.475755 6.116475 26 C 5.273670 2.369966 3.620786 2.360645 3.012767 27 C 6.427594 3.618425 2.346101 2.654524 3.657212 28 C 7.590327 4.070281 1.346371 4.037356 4.668659 29 C 7.836055 3.613990 2.350091 4.948531 5.139289 30 C 6.924172 2.343784 3.605895 4.797233 4.700458 31 C 5.610809 1.356928 4.059894 3.683476 3.672305 32 H 8.043545 6.911498 6.816622 4.792590 3.126666 33 H 6.810132 3.412997 5.072906 4.313364 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240421 35 H 2.847628 2.278098 6.220830 3.355078 4.117229 36 H 2.453610 7.246245 10.609985 6.049181 6.882163 37 H 4.423350 8.706496 11.363598 6.572384 7.290200 38 H 6.768853 10.780695 12.682823 7.975948 8.785721 39 H 7.115207 9.734190 9.768846 5.796898 7.455406 40 H 4.919322 7.364944 7.983788 3.631702 5.625155 41 H 6.569768 4.507229 2.584536 2.261184 3.778245 42 H 8.867654 4.502956 2.590950 5.991511 6.106628 43 H 7.360460 2.554612 4.506179 5.763676 5.426625 44 H 4.183688 2.295781 6.144681 3.359310 2.073718 45 H 3.538498 3.824739 6.766937 2.721900 2.044207 46 H 4.193565 4.642359 5.468555 2.623275 5.181298 47 H 3.433489 4.388070 6.569970 3.939849 5.961137 48 H 4.592870 3.471883 4.882137 3.367064 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446279 6.433058 0.000000 9 N 9.149686 11.238043 7.628200 0.000000 10 C 1.317537 1.358380 5.739671 9.921926 0.000000 11 C 2.200613 1.319532 5.666054 11.312299 2.087780 12 C 2.439962 3.603120 3.364706 10.017257 3.477301 13 C 3.301193 4.419311 2.967041 9.999656 4.296971 14 C 4.615593 5.900733 2.476407 10.045313 5.734072 15 C 5.743597 6.938585 3.180571 10.374816 6.788862 16 C 4.730064 6.442855 1.300684 8.885557 5.999745 17 C 6.069578 8.068462 2.302822 7.749391 7.381696 18 C 5.264905 7.383024 1.381667 6.857041 6.568141 19 C 8.225407 10.371422 6.488108 1.157412 9.082934 20 C 5.638399 7.871972 2.467404 5.383559 6.859844 21 C 6.542004 8.786759 3.729542 4.825831 7.718049 22 C 7.256053 9.501087 4.874457 3.505118 8.324566 23 C 7.174962 9.385373 5.086529 2.591370 8.152617 24 C 6.358946 8.532207 4.254284 3.505621 7.340953 25 C 5.538194 7.736829 2.876148 4.827001 6.653687 26 C 4.022536 4.375438 4.426657 11.337052 4.657482 27 C 4.394853 4.490077 5.188094 11.514237 4.783102 28 C 5.475416 5.062809 6.534026 12.829524 5.626630 29 C 6.165476 5.513502 7.204905 13.912945 6.296404 30 C 5.906860 5.416548 6.681884 13.776342 6.201198 31 C 4.902557 4.865374 5.356507 12.553127 5.429401 32 H 2.098305 2.151006 6.362241 9.626202 1.081065 33 H 3.229542 2.145963 6.159868 12.257984 3.146822 34 H 3.250976 5.040511 1.919401 8.150761 4.394052 35 H 5.092223 6.131473 3.316626 10.936888 6.147816 36 H 6.944532 8.963005 3.345285 7.701481 8.241110 37 H 6.912726 9.107622 4.065509 5.629621 8.111766 38 H 8.083644 10.306721 5.830598 3.487354 9.119217 39 H 6.614362 8.679281 4.894438 3.488306 7.477627 40 H 5.132590 7.229375 2.532391 5.639945 6.226961 41 H 4.190515 4.564292 4.939428 10.715962 4.592711 42 H 7.110795 6.237349 8.277521 14.915187 7.119312 43 H 6.700336 6.081495 7.437696 14.683027 6.966206 44 H 3.266166 3.955062 4.073614 10.944326 4.121105 45 H 2.527586 4.182785 2.756332 9.188869 3.751503 46 H 5.641509 6.970082 3.005510 9.657301 6.672236 47 H 6.642025 7.926302 3.474372 10.554377 7.748525 48 H 6.090407 6.952467 4.187072 11.338853 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391209 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897951 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526380 1.506942 2.481671 17 C 7.239320 4.809228 4.825227 3.916772 4.664982 18 C 6.686719 4.391039 4.274908 3.672836 4.350955 19 C 10.358911 8.947580 8.922163 8.919689 9.277957 20 C 7.392113 5.362230 5.284754 4.937131 5.489374 21 C 8.368803 6.395410 6.521792 6.142929 6.775341 22 C 9.241283 7.469266 7.585898 7.340147 7.892919 23 C 9.242796 7.657946 7.619936 7.538550 7.942936 24 C 8.368320 6.821661 6.596031 6.599897 6.886215 25 C 7.400616 5.630747 5.344965 5.240323 5.575342 26 C 3.313266 2.515616 1.525463 2.537335 2.997961 27 C 3.739368 3.584008 2.536381 3.621037 3.662629 28 C 4.396822 4.719112 3.806072 4.763641 4.651826 29 C 4.696344 5.076618 4.348426 5.118541 5.091744 30 C 4.358721 4.386321 3.844262 4.417078 4.634064 31 C 3.668605 3.103784 2.557277 3.122683 3.614823 32 H 3.131499 4.464129 5.221925 6.638111 7.639217 33 H 1.080373 2.860539 3.598409 4.874906 5.922677 34 H 4.402953 2.664279 1.930554 2.481556 3.076709 35 H 4.909631 2.738039 2.163825 1.091717 2.153292 36 H 8.162189 5.770369 5.884764 4.952557 5.661495 37 H 8.609200 6.547635 6.810477 6.305240 7.047581 38 H 10.073038 8.327189 8.544888 8.268949 8.869983 39 H 8.618439 7.278205 6.937988 7.076279 7.229307 40 H 6.860617 5.149804 4.633893 4.619324 4.804902 41 H 4.035617 3.830579 2.733478 3.865122 3.816600 42 H 5.526369 6.123575 5.431235 6.168406 6.054535 43 H 4.998992 5.062661 4.689748 5.088636 5.344812 44 H 2.720012 1.089653 2.184922 2.812924 4.225005 45 H 3.297557 1.089277 2.176728 2.737804 4.183527 46 H 6.080230 4.222731 2.784161 2.169376 1.091283 47 H 6.848252 4.710692 3.511989 2.171191 1.091842 48 H 5.884078 4.244454 2.834372 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433957 2.792189 24 C 5.542437 4.933605 3.763200 2.452099 2.418956 25 C 4.161076 3.753896 2.487164 3.717337 1.398343 26 C 3.869691 6.254438 5.761813 10.288133 6.767202 27 C 4.877260 7.243171 6.561536 10.529910 7.377562 28 C 6.126795 8.530547 7.910202 11.865503 8.754873 29 C 6.576018 8.989352 8.553839 12.909681 9.549052 30 C 5.870178 8.219178 7.962879 12.722579 9.092997 31 C 4.531500 6.861743 6.611895 11.479016 7.764492 32 H 6.786230 7.985482 7.083664 8.881494 7.164872 33 H 5.739796 7.647130 7.230570 11.274429 8.085680 34 H 2.440165 4.189440 3.174840 7.094354 3.780335 35 H 2.120359 4.267170 4.332010 9.797896 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820199 2.742025 2.723897 4.581599 2.158321 38 H 6.858760 5.066113 4.644114 2.673000 3.401445 39 H 6.184528 5.870666 4.631903 2.673274 3.401507 40 H 3.784648 4.022171 2.686875 4.590108 2.148096 41 H 4.899690 7.145388 6.290314 9.774546 6.919993 42 H 7.639168 10.054617 9.629359 13.927620 10.618841 43 H 6.510983 8.775599 8.659553 13.611220 9.864639 44 H 3.387410 5.160534 5.010298 9.858618 6.122787 45 H 2.569724 3.956280 3.547293 8.105682 4.479187 46 H 2.769324 4.791365 4.198132 8.597392 5.102150 47 H 2.685115 4.464720 4.392226 9.448121 5.588223 48 H 3.436938 5.698735 5.407188 10.257762 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070641 9.025596 7.924999 6.718398 27 C 8.702105 9.608972 9.365617 8.151571 7.069286 28 C 10.082206 10.990375 10.724502 9.489494 8.430276 29 C 10.838907 11.846030 11.706385 10.526750 9.387002 30 C 10.316531 11.422568 11.444981 10.360288 9.132845 31 C 8.963037 10.091857 10.173765 9.140341 7.882246 32 H 7.933137 8.371712 8.094781 7.336760 6.840975 33 H 9.088268 10.046492 10.107279 9.217209 8.168676 34 H 5.104760 5.995506 5.839041 4.726585 3.538835 35 H 6.797030 8.065431 8.393813 7.543029 6.170838 36 H 2.929251 4.246311 5.260327 5.271297 4.275239 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403566 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263447 9.056068 8.681104 7.414148 6.432763 42 H 11.915614 12.911995 12.743960 11.543893 10.425602 43 H 11.040881 12.199000 12.304977 11.266952 10.007018 44 H 7.076640 8.228841 8.539797 7.771863 6.543396 45 H 5.409878 6.503008 6.797847 6.086193 4.904931 46 H 6.455265 7.444997 7.325338 6.172327 4.940647 47 H 6.782667 7.941589 8.097402 7.135850 5.821769 48 H 7.837335 8.942427 8.944949 7.838035 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625831 5.612859 6.429520 7.189287 7.200368 33 H 3.166050 3.689815 4.094477 4.083594 3.606115 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762729 4.037456 4.989205 5.046327 4.094284 36 H 7.308994 8.318832 9.600985 10.029788 9.215799 37 H 8.331427 9.142340 10.508218 11.151008 10.504473 38 H 10.045924 10.630010 12.013166 12.838792 12.368846 39 H 8.148936 8.191544 9.476918 10.606737 10.581661 40 H 5.904834 6.139074 7.477998 8.484403 8.322685 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163071 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740081 3.988209 4.920619 4.975767 4.040425 45 H 3.461013 4.488532 5.708025 6.129239 5.423524 46 H 3.319633 3.649047 4.727763 5.433463 5.217266 47 H 4.007837 4.724262 5.633818 5.956964 5.404924 48 H 2.671947 3.194779 3.927332 4.236444 3.850210 31 32 33 34 35 31 C 0.000000 32 H 6.466191 0.000000 33 H 3.108871 4.161424 0.000000 34 H 4.434559 5.024651 4.982092 0.000000 35 H 2.827981 7.126646 4.779805 3.483583 0.000000 36 H 7.861028 8.796477 8.574222 5.230104 5.211526 37 H 9.129057 8.394241 9.261550 5.632530 6.806436 38 H 11.022703 9.124417 10.880928 7.017705 8.931501 39 H 9.437536 7.383260 9.494034 5.012695 8.081804 40 H 7.130666 6.480347 7.591260 2.756608 5.632986 41 H 3.363420 5.278898 4.253241 3.182828 4.521335 42 H 3.383811 7.967555 4.847937 6.933365 6.052493 43 H 2.132504 7.986114 4.103023 6.554082 4.562788 44 H 2.800208 5.158835 2.677561 3.644839 2.561070 45 H 4.099032 4.602617 3.783848 2.559406 3.028843 46 H 4.242155 7.415414 6.259518 2.653517 3.060121 47 H 4.428734 8.596351 6.840297 3.881579 2.514094 48 H 3.069367 7.887899 5.750519 3.754537 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282700 4.951729 4.298252 0.000000 40 H 4.744382 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814952 10.099468 7.351496 5.456590 42 H 11.091054 12.233262 13.909947 11.582866 9.502743 43 H 9.723368 11.145015 13.113410 11.541151 9.239228 44 H 6.056190 7.087194 9.032646 8.286763 6.107812 45 H 4.864742 5.513127 7.318812 6.656062 4.598824 46 H 5.798909 6.885432 8.468953 6.399606 4.061903 47 H 5.351677 6.963048 8.869687 7.555549 5.164540 48 H 6.691896 8.110852 9.929637 8.105682 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478988 5.974881 4.514111 0.000000 45 H 4.571361 7.187003 6.069620 1.770110 0.000000 46 H 3.490860 6.387162 6.050613 4.763284 4.411686 47 H 4.893556 6.870054 5.983096 4.908916 4.829179 48 H 3.558009 5.131489 4.544757 4.417725 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4493583604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000002 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1283 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1283 220. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000014 0.000000749 0.000000288 2 9 0.000000348 0.000001144 0.000000717 3 9 -0.000000413 0.000000379 -0.000000076 4 8 -0.000000174 -0.000000108 -0.000000082 5 7 0.000000941 -0.000000433 0.000000113 6 7 0.000000495 -0.000000398 0.000000358 7 7 0.000001255 -0.000000751 0.000000188 8 7 -0.000000200 0.000000039 -0.000000031 9 7 -0.000000559 -0.000002051 -0.000001207 10 6 0.000000893 -0.000000752 0.000000248 11 6 0.000000749 0.000000232 0.000001046 12 6 0.000000550 0.000000146 0.000000406 13 6 0.000000108 0.000000288 0.000000212 14 6 -0.000000182 0.000000621 0.000000195 15 6 -0.000000604 0.000000880 -0.000000042 16 6 -0.000000161 0.000000454 0.000000088 17 6 -0.000000177 0.000000273 0.000000048 18 6 -0.000000151 -0.000000042 -0.000000299 19 6 -0.000000211 -0.000001939 -0.000000777 20 6 -0.000000194 -0.000000504 -0.000000239 21 6 -0.000000137 -0.000000700 -0.000000325 22 6 -0.000000226 -0.000001049 -0.000000498 23 6 -0.000000419 -0.000001300 -0.000000795 24 6 -0.000000473 -0.000001184 -0.000000875 25 6 -0.000000355 -0.000000761 -0.000000641 26 6 -0.000000101 0.000000571 0.000000231 27 6 -0.000000116 0.000000352 -0.000000033 28 6 -0.000000185 0.000000620 0.000000076 29 6 -0.000000086 0.000000962 0.000000389 30 6 0.000000220 0.000001142 0.000000557 31 6 0.000000205 0.000000963 0.000000374 32 1 0.000001013 -0.000001150 0.000000151 33 1 0.000000903 0.000000211 0.000000624 34 1 -0.000000239 -0.000000094 -0.000000248 35 1 -0.000000013 0.000000970 0.000000346 36 1 -0.000000022 0.000000272 0.000000070 37 1 0.000000099 -0.000000511 -0.000000164 38 1 -0.000000031 -0.000001234 -0.000000492 39 1 -0.000000635 -0.000001383 -0.000000944 40 1 -0.000000561 -0.000000642 -0.000000544 41 1 -0.000000312 0.000000057 -0.000000161 42 1 -0.000000076 0.000001096 0.000000418 43 1 0.000000287 0.000001430 0.000000755 44 1 0.000000647 0.000000462 0.000000594 45 1 0.000000518 0.000000063 0.000000346 46 1 -0.000000773 0.000000538 -0.000000268 47 1 -0.000000775 0.000001050 -0.000000075 48 1 -0.000000655 0.000001022 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000630 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 0.000000054 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= 3.09D-11 DEPred=-8.59D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-5.43644306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 0.00000 0.00000 0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.290783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926440 6.673797 2 9 0 -1.988852 10.819395 2.821665 3 9 0 2.368156 9.375480 -0.054388 4 8 0 1.084419 8.418276 4.470438 5 7 0 1.125775 11.197762 5.089107 6 7 0 2.143736 10.918699 5.934773 7 7 0 2.701427 12.623953 4.566412 8 7 0 -0.492433 7.381501 6.490007 9 7 0 3.769463 4.254648 11.989870 10 6 0 3.060355 11.797196 5.582700 11 6 0 1.479441 12.213727 4.284224 12 6 0 -0.101781 10.427966 5.116085 13 6 0 -0.055049 9.191347 4.179925 14 6 0 -1.351268 8.339412 4.374020 15 6 0 -1.369229 7.118137 3.444042 16 6 0 -1.478480 7.879643 5.803462 17 6 0 -2.193900 7.228575 8.034227 18 6 0 -0.874595 7.012631 7.765503 19 6 0 2.985451 4.722402 11.278440 20 6 0 0.120967 6.429658 8.682225 21 6 0 -0.114471 6.371227 10.060157 22 6 0 0.818242 5.809916 10.914099 23 6 0 2.013889 5.301702 10.397125 24 6 0 2.264369 5.361658 9.023626 25 6 0 1.322397 5.922146 8.177881 26 6 0 0.070074 9.649267 2.730204 27 6 0 1.179242 9.294623 1.966536 28 6 0 1.283836 9.733946 0.658681 29 6 0 0.321196 10.524499 0.058037 30 6 0 -0.790604 10.885536 0.808422 31 6 0 -0.892529 10.445717 2.114774 32 1 0 4.019147 11.848635 6.079462 33 1 0 0.823858 12.619190 3.527244 34 1 0 0.912125 7.972868 5.323130 35 1 0 -2.207681 8.975049 4.140851 36 1 0 -2.744170 7.002759 8.934832 37 1 0 -1.027540 6.781997 10.475306 38 1 0 0.628918 5.770733 11.980351 39 1 0 3.191597 4.967418 8.624411 40 1 0 1.511106 5.963244 7.112421 41 1 0 1.954126 8.677047 2.399303 42 1 0 0.441635 10.846927 -0.968927 43 1 0 -1.578958 11.502560 0.394462 44 1 0 -0.929818 11.080975 4.841718 45 1 0 -0.239757 10.104717 6.147102 46 1 0 -0.487246 6.499174 3.616932 47 1 0 -2.260341 6.514491 3.627479 48 1 0 -1.377475 7.428138 2.397807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918005 0.000000 3 F 8.714982 5.416649 0.000000 4 O 4.647684 4.234244 4.799820 0.000000 5 N 5.482226 3.871092 5.596405 2.847807 0.000000 6 N 5.977729 5.174899 6.188855 3.085213 1.352505 7 N 7.665835 5.319707 5.658218 4.506844 2.188586 8 N 2.551354 5.245486 7.415392 2.764060 4.375497 9 N 9.341984 12.661362 13.162475 9.004839 10.139845 10 C 7.255102 5.837285 6.174188 4.069220 2.084599 11 C 6.630294 4.014012 5.260134 3.820493 1.343540 12 C 4.117944 2.996434 5.825985 2.421318 1.449209 13 C 4.045215 2.869670 4.882134 1.407275 2.499332 14 C 2.847136 2.994435 5.875232 2.438870 3.849319 15 C 3.697732 3.804024 5.594878 2.960445 5.057136 16 C 1.734535 4.218262 7.165790 2.938627 4.278126 17 C 1.718370 6.332996 9.531382 4.986317 5.953858 18 C 2.540022 6.338341 8.789152 4.083018 5.355363 19 C 8.187359 11.551366 12.266424 7.976358 9.148580 20 C 3.984786 7.620190 9.489791 4.756258 6.054334 21 C 4.699644 8.700303 10.839419 6.072290 7.038821 22 C 6.072253 9.922810 11.637147 6.956663 7.940655 23 C 6.758154 10.190902 11.222981 6.760368 7.982941 24 C 6.291547 9.291992 9.926322 5.609520 7.130004 25 C 4.977345 7.977247 8.988291 4.475761 6.116479 26 C 5.273668 2.369966 3.620786 2.360646 3.012767 27 C 6.427592 3.618425 2.346101 2.654524 3.657218 28 C 7.590324 4.070281 1.346371 4.037356 4.668663 29 C 7.836052 3.613990 2.350091 4.948531 5.139288 30 C 6.924170 2.343783 3.605894 4.797233 4.700453 31 C 5.610808 1.356928 4.059894 3.683476 3.672299 32 H 8.043549 6.911486 6.816625 4.792593 3.126666 33 H 6.810123 3.412981 5.072928 4.313372 2.133313 34 H 4.118315 4.772391 5.745001 0.977321 3.240425 35 H 2.847627 2.278103 6.220824 3.355077 4.117229 36 H 2.453610 7.246242 10.609984 6.049181 6.882160 37 H 4.423349 8.706488 11.363598 6.572383 7.290191 38 H 6.768852 10.780688 12.682826 7.975949 8.785713 39 H 7.115208 9.734195 9.768859 5.796905 7.455413 40 H 4.919323 7.364951 7.983798 3.631710 5.625163 41 H 6.569766 4.507229 2.584536 2.261184 3.778255 42 H 8.867651 4.502956 2.590950 5.991511 6.106628 43 H 7.360458 2.554612 4.506179 5.763676 5.426617 44 H 4.183678 2.295777 6.144689 3.359310 2.073718 45 H 3.538498 3.824739 6.766939 2.721898 2.044206 46 H 4.193566 4.642368 5.468551 2.623272 5.181300 47 H 3.433492 4.388080 6.569961 3.939847 5.961138 48 H 4.592872 3.471896 4.882126 3.367060 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446284 6.433061 0.000000 9 N 9.149687 11.238047 7.628202 0.000000 10 C 1.317537 1.358380 5.739676 9.921931 0.000000 11 C 2.200613 1.319532 5.666055 11.312300 2.087780 12 C 2.439961 3.603120 3.364703 10.017251 3.477301 13 C 3.301195 4.419311 2.967041 9.999657 4.296972 14 C 4.615595 5.900733 2.476407 10.045315 5.734073 15 C 5.743598 6.938585 3.180571 10.374821 6.788863 16 C 4.730068 6.442856 1.300684 8.885558 5.999748 17 C 6.069580 8.068462 2.302822 7.749391 7.381699 18 C 5.264909 7.383025 1.381667 6.857042 6.568145 19 C 8.225409 10.371427 6.488110 1.157412 9.082939 20 C 5.638402 7.871975 2.467404 5.383559 6.859849 21 C 6.542002 8.786757 3.729542 4.825831 7.718050 22 C 7.256052 9.501085 4.874458 3.505118 8.324567 23 C 7.174964 9.385377 5.086530 2.591370 8.152622 24 C 6.358952 8.532216 4.254286 3.505622 7.340962 25 C 5.538201 7.736837 2.876150 4.827002 6.653697 26 C 4.022535 4.375435 4.426658 11.337055 4.657479 27 C 4.394857 4.490082 5.188095 11.514244 4.783105 28 C 5.475419 5.062812 6.534026 12.829533 5.626631 29 C 6.165473 5.513496 7.204906 13.912951 6.296399 30 C 5.906854 5.416536 6.681885 13.776345 6.201188 31 C 4.902551 4.865364 5.356507 12.553129 5.429392 32 H 2.098305 2.151006 6.362248 9.626209 1.081065 33 H 3.229542 2.145963 6.159868 12.257985 3.146821 34 H 3.250982 5.040517 1.919402 8.150765 4.394058 35 H 5.092225 6.131471 3.316626 10.936889 6.147816 36 H 6.944534 8.963004 3.345285 7.701480 8.241112 37 H 6.912722 9.107616 4.065508 5.629621 8.111763 38 H 8.083640 10.306717 5.830598 3.487353 9.119215 39 H 6.614371 8.679294 4.894441 3.488307 7.477640 40 H 5.132602 7.229389 2.532394 5.639946 6.226975 41 H 4.190525 4.564305 4.939429 10.715972 4.592721 42 H 7.110792 6.237344 8.277522 14.915194 7.119306 43 H 6.700327 6.081479 7.437697 14.683029 6.966193 44 H 3.266165 3.955062 4.073607 10.944316 4.121105 45 H 2.527585 4.182785 2.756327 9.188857 3.751503 46 H 5.641511 6.970084 3.005510 9.657307 6.672238 47 H 6.642028 7.926302 3.474373 10.554383 7.748526 48 H 6.090407 6.952465 4.187072 11.338857 6.994751 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391212 1.551710 0.000000 14 C 4.799093 2.544393 1.563218 0.000000 15 C 5.897954 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976867 2.526380 1.506942 2.481671 17 C 7.239316 4.809223 4.825226 3.916771 4.664984 18 C 6.686718 4.391034 4.274908 3.672836 4.350956 19 C 10.358912 8.947574 8.922164 8.919691 9.277961 20 C 7.392112 5.362224 5.284753 4.937131 5.489376 21 C 8.368797 6.395401 6.521790 6.142929 6.775343 22 C 9.241278 7.469257 7.585896 7.340147 7.892922 23 C 9.242797 7.657940 7.619936 7.538552 7.942940 24 C 8.368327 6.821658 6.596034 6.599900 6.886219 25 C 7.400623 5.630745 5.344968 5.240326 5.575345 26 C 3.313269 2.515617 1.525463 2.537334 2.997962 27 C 3.739381 3.584012 2.536381 3.621034 3.662624 28 C 4.396833 4.719115 3.806072 4.763638 4.651822 29 C 4.696347 5.076620 4.348426 5.118540 5.091745 30 C 4.358715 4.386320 3.844262 4.417079 4.634069 31 C 3.668599 3.103783 2.557277 3.122685 3.614829 32 H 3.131498 4.464128 5.221924 6.638113 7.639217 33 H 1.080374 2.860539 3.598413 4.874905 5.922679 34 H 4.402960 2.664278 1.930553 2.481555 3.076705 35 H 4.909629 2.738040 2.163824 1.091717 2.153292 36 H 8.162183 5.770363 5.884763 4.952557 5.661497 37 H 8.609189 6.547624 6.810472 6.305238 7.047582 38 H 10.073030 8.327178 8.544885 8.268948 8.869986 39 H 8.618451 7.278205 6.937992 7.076283 7.229311 40 H 6.860629 5.149806 4.633899 4.619328 4.804905 41 H 4.035636 3.830584 2.733478 3.865118 3.816591 42 H 5.526371 6.123577 5.431235 6.168405 6.054535 43 H 4.998981 5.062660 4.689748 5.088638 5.344819 44 H 2.720011 1.089653 2.184922 2.812922 4.225004 45 H 3.297556 1.089277 2.176728 2.737805 4.183527 46 H 6.080235 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171192 1.091842 48 H 5.884080 4.244454 2.834371 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027122 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320140 5.196309 4.265684 1.433958 2.792190 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161078 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254437 5.761813 10.288136 6.767202 27 C 4.877259 7.243170 6.561536 10.529916 7.377564 28 C 6.126794 8.530546 7.910203 11.865511 8.754876 29 C 6.576017 8.989351 8.553839 12.909686 9.549054 30 C 5.870178 8.219177 7.962879 12.722582 9.092997 31 C 4.531501 6.861741 6.611895 11.479017 7.764491 32 H 6.786234 7.985488 7.083670 8.881502 7.164879 33 H 5.739793 7.647123 7.230566 11.274430 8.085678 34 H 2.440165 4.189441 3.174841 7.094358 3.780338 35 H 2.120359 4.267170 4.332010 9.797897 5.703130 36 H 3.489466 1.079296 2.205161 6.597051 2.932792 37 H 4.820197 2.742024 2.723897 4.581599 2.158321 38 H 6.858759 5.066113 4.644115 2.673000 3.401445 39 H 6.184531 5.870666 4.631904 2.673274 3.401507 40 H 3.784651 4.022172 2.686876 4.590108 2.148096 41 H 4.899687 7.145387 6.290314 9.774555 6.919996 42 H 7.639167 10.054616 9.629360 13.927627 10.618843 43 H 6.510983 8.775597 8.659552 13.611221 9.864639 44 H 3.387404 5.160523 5.010288 9.858608 6.122776 45 H 2.569723 3.956275 3.547287 8.105671 4.479178 46 H 2.769324 4.791366 4.198133 8.597398 5.102152 47 H 2.685116 4.464723 4.392229 9.448127 5.588227 48 H 3.436938 5.698737 5.407189 10.257766 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031676 9.070640 9.025598 7.925004 6.718402 27 C 8.702106 9.608975 9.365623 8.151578 7.069293 28 C 10.082207 10.990378 10.724508 9.489502 8.430283 29 C 10.838906 11.846030 11.706390 10.526758 9.387008 30 C 10.316528 11.422566 11.444983 10.360293 9.132850 31 C 8.963033 10.091854 10.173766 9.140345 7.882250 32 H 7.933141 8.371716 8.094789 7.336771 6.840986 33 H 9.088259 10.046485 10.107278 9.217215 8.168681 34 H 5.104761 5.995508 5.839045 4.726590 3.538840 35 H 6.797029 8.065430 8.393813 7.543031 6.170841 36 H 2.929251 4.246311 5.260326 5.271296 4.275239 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263449 9.056072 8.681112 7.414157 6.432770 42 H 11.915614 12.911996 12.743965 11.543901 10.425608 43 H 11.040877 12.198997 12.304978 11.266957 10.007022 44 H 7.076625 8.228826 8.539787 7.771857 6.543391 45 H 5.409866 6.502995 6.797836 6.086185 4.904925 46 H 6.455268 7.445000 7.325343 6.172331 4.940650 47 H 6.782671 7.941595 8.097407 7.135855 5.821772 48 H 7.837337 8.942429 8.944952 7.838038 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612860 6.429518 7.189279 7.200356 33 H 3.166055 3.689831 4.094492 4.083601 3.606111 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762727 4.037452 4.989201 5.046323 4.094283 36 H 7.308993 8.318831 9.600984 10.029786 9.215797 37 H 8.331422 9.142338 10.508216 11.151004 10.504467 38 H 10.045922 10.630011 12.013167 12.838790 12.368842 39 H 8.148944 8.191555 9.476930 10.606748 10.581669 40 H 5.904842 6.139083 7.478008 8.484412 8.322694 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740084 3.988215 4.920626 4.975772 4.040428 45 H 3.461014 4.488534 5.708027 6.129241 5.423524 46 H 3.319635 3.649044 4.727762 5.433466 5.217272 47 H 4.007837 4.724256 5.633812 5.956964 5.404928 48 H 2.671946 3.194771 3.927325 4.236444 3.850216 31 32 33 34 35 31 C 0.000000 32 H 6.466181 0.000000 33 H 3.108865 4.161423 0.000000 34 H 4.434559 5.024658 4.982098 0.000000 35 H 2.827981 7.126647 4.779801 3.483582 0.000000 36 H 7.861026 8.796483 8.574212 5.230105 5.211526 37 H 9.129051 8.394243 9.261536 5.632530 6.806433 38 H 11.022699 9.124419 10.880918 7.017706 8.931500 39 H 9.437543 7.383274 9.494045 5.012701 8.081807 40 H 7.130673 6.480362 7.591272 2.756616 5.632990 41 H 3.363420 5.278907 4.253263 3.182829 4.521330 42 H 3.383811 7.967547 4.847945 6.933365 6.052490 43 H 2.132504 7.986099 4.103013 6.554082 4.562788 44 H 2.800209 5.158834 2.677560 3.644837 2.561068 45 H 4.099032 4.602618 3.783848 2.559403 3.028847 46 H 4.242162 7.415414 6.259523 2.653512 3.060121 47 H 4.428739 8.596353 6.840298 3.881577 2.514094 48 H 3.069375 7.887896 5.750522 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708587 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221336 8.814952 10.099471 7.351507 5.456599 42 H 11.091051 12.233258 13.909947 11.582877 9.502752 43 H 9.723366 11.145008 13.113404 11.541158 9.239236 44 H 6.056178 7.087176 9.032630 8.286760 6.107812 45 H 4.864737 5.513114 7.318798 6.656056 4.598822 46 H 5.798911 6.885434 8.468957 6.399610 4.061905 47 H 5.351681 6.963052 8.869693 7.555553 5.164543 48 H 6.691898 8.110853 9.929640 8.105686 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478995 5.974886 4.514112 0.000000 45 H 4.571363 7.187005 6.069620 1.770110 0.000000 46 H 3.490852 6.387165 6.050621 4.763283 4.411684 47 H 4.893546 6.870053 5.983103 4.908914 4.829180 48 H 3.557996 5.131489 4.544766 4.417727 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4491951038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000001 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1158. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000032 0.000000687 0.000000283 2 9 0.000000352 0.000001085 0.000000684 3 9 -0.000000341 0.000000421 -0.000000059 4 8 -0.000000060 -0.000000021 -0.000000054 5 7 0.000000538 0.000000215 0.000000644 6 7 0.000000862 -0.000000797 0.000000019 7 7 0.000000826 -0.000000272 0.000000797 8 7 -0.000000217 0.000000065 -0.000000112 9 7 -0.000000458 -0.000002157 -0.000001165 10 6 0.000001054 -0.000000817 0.000000281 11 6 0.000001165 -0.000000597 -0.000000033 12 6 0.000000447 0.000000233 0.000000485 13 6 0.000000080 0.000000379 0.000000186 14 6 -0.000000256 0.000000661 0.000000131 15 6 -0.000000609 0.000000857 -0.000000046 16 6 -0.000000108 0.000000443 0.000000135 17 6 -0.000000112 0.000000289 0.000000068 18 6 -0.000000148 -0.000000039 -0.000000211 19 6 -0.000000426 -0.000001742 -0.000000938 20 6 -0.000000237 -0.000000541 -0.000000315 21 6 -0.000000117 -0.000000680 -0.000000323 22 6 -0.000000198 -0.000001119 -0.000000519 23 6 -0.000000355 -0.000001360 -0.000000817 24 6 -0.000000463 -0.000001159 -0.000000785 25 6 -0.000000410 -0.000000747 -0.000000557 26 6 -0.000000076 0.000000607 0.000000276 27 6 -0.000000083 0.000000387 -0.000000002 28 6 -0.000000224 0.000000580 0.000000081 29 6 -0.000000096 0.000000957 0.000000390 30 6 0.000000160 0.000001086 0.000000540 31 6 0.000000135 0.000000963 0.000000409 32 1 0.000001014 -0.000001137 0.000000204 33 1 0.000000949 0.000000176 0.000000650 34 1 -0.000000142 -0.000000170 -0.000000137 35 1 -0.000000051 0.000000959 0.000000353 36 1 -0.000000038 0.000000253 0.000000078 37 1 0.000000080 -0.000000525 -0.000000158 38 1 -0.000000053 -0.000001258 -0.000000516 39 1 -0.000000654 -0.000001342 -0.000000942 40 1 -0.000000531 -0.000000595 -0.000000589 41 1 -0.000000276 0.000000104 -0.000000138 42 1 -0.000000064 0.000001104 0.000000402 43 1 0.000000276 0.000001409 0.000000746 44 1 0.000000625 0.000000476 0.000000556 45 1 0.000000499 0.000000021 0.000000328 46 1 -0.000000786 0.000000552 -0.000000265 47 1 -0.000000780 0.000001068 -0.000000054 48 1 -0.000000661 0.000001035 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 RMS 0.000000628 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 0.000000074 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= -1.27D-11 DEPred=-7.29D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.27845480D-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= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65936 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 0.00000 0.00000 2.70979 R33 2.64396 0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11331 -0.00000 0.00000 -0.00000 -0.00000 2.11331 A5 2.25984 0.00000 0.00000 0.00000 0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96041 0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96772 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A21 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86991 0.00000 0.00000 -0.00000 -0.00000 1.86991 A24 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A27 1.94770 -0.00000 0.00000 0.00000 0.00000 1.94770 A28 1.93270 0.00000 0.00000 0.00000 0.00000 1.93270 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 0.00000 -0.00000 -0.00000 1.90808 A31 1.90142 0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A33 1.92388 0.00000 0.00000 -0.00000 -0.00000 1.92388 A34 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A35 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A37 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A38 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A39 1.98332 0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 0.00000 0.00000 -0.00000 -0.00000 2.14209 A41 2.15741 -0.00000 0.00000 0.00000 0.00000 2.15741 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24540 0.00000 0.00000 0.00000 0.00000 2.24540 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A47 2.20647 0.00000 0.00000 0.00000 0.00000 2.20647 A48 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07674 0.00000 0.00000 -0.00000 -0.00000 2.07674 A51 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A53 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A55 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A56 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A59 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A62 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08386 -0.00000 0.00000 0.00000 0.00000 2.08386 A65 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A66 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10603 A67 2.13521 -0.00000 0.00000 0.00000 0.00000 2.13521 A68 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A71 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A73 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 0.00000 0.00000 0.00000 2.14057 A75 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 A76 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A77 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A78 2.07932 0.00000 0.00000 -0.00000 -0.00000 2.07932 A79 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11457 D5 1.27170 0.00000 0.00000 0.00000 0.00000 1.27170 D6 -0.83568 -0.00000 0.00000 0.00000 0.00000 -0.83567 D7 -2.93454 0.00000 0.00000 0.00000 0.00000 -2.93454 D8 0.00092 0.00000 0.00000 0.00001 0.00001 0.00093 D9 3.11832 0.00000 0.00000 0.00000 0.00000 3.11832 D10 -0.00146 -0.00000 0.00000 -0.00001 -0.00001 -0.00147 D11 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D12 -3.11621 -0.00000 0.00000 -0.00000 -0.00000 -3.11621 D13 0.03449 0.00000 0.00000 0.00001 0.00001 0.03450 D14 -1.55881 -0.00000 0.00000 -0.00000 -0.00000 -1.55882 D15 2.58203 0.00000 0.00000 -0.00000 -0.00000 2.58203 D16 0.54244 -0.00000 0.00000 -0.00000 -0.00000 0.54244 D17 1.55322 -0.00000 0.00000 -0.00001 -0.00001 1.55321 D18 -0.58912 -0.00000 0.00000 -0.00001 -0.00001 -0.58913 D19 -2.62870 -0.00000 0.00000 -0.00001 -0.00001 -2.62872 D20 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 0.00128 0.00000 0.00000 0.00001 0.00001 0.00129 D25 3.13336 0.00000 0.00000 -0.00000 -0.00000 3.13336 D26 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01304 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.92748 -0.00000 0.00000 -0.00001 -0.00001 0.92747 D31 3.04252 0.00000 0.00000 -0.00001 -0.00001 3.04251 D32 -1.12207 -0.00000 0.00000 -0.00001 -0.00001 -1.12208 D33 3.05316 -0.00000 0.00000 -0.00001 -0.00001 3.05315 D34 -1.11498 0.00000 0.00000 -0.00001 -0.00001 -1.11499 D35 1.00361 -0.00000 0.00000 -0.00001 -0.00001 1.00360 D36 -1.13975 -0.00000 0.00000 -0.00001 -0.00001 -1.13975 D37 0.97529 0.00000 0.00000 -0.00001 -0.00001 0.97529 D38 3.09389 -0.00000 0.00000 -0.00001 -0.00001 3.09388 D39 -1.05532 -0.00000 0.00000 -0.00000 -0.00000 -1.05532 D40 1.07456 -0.00000 0.00000 -0.00001 -0.00001 1.07456 D41 3.14001 -0.00000 0.00000 -0.00001 -0.00001 3.14000 D42 3.11847 -0.00000 0.00000 -0.00001 -0.00001 3.11846 D43 -1.03484 -0.00000 0.00000 -0.00001 -0.00001 -1.03484 D44 1.03061 -0.00000 0.00000 -0.00001 -0.00001 1.03060 D45 1.00825 -0.00000 0.00000 -0.00000 -0.00000 1.00824 D46 3.13813 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D47 -1.07961 0.00000 0.00000 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0.00001 0.00001 -1.74345 D66 1.36677 -0.00000 0.00000 -0.00000 -0.00000 1.36677 D67 0.32609 0.00000 0.00000 0.00000 0.00000 0.32610 D68 -2.84687 -0.00000 0.00000 -0.00000 -0.00000 -2.84687 D69 -0.01250 0.00000 0.00000 0.00000 0.00000 -0.01249 D70 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14111 D71 3.10690 -0.00000 0.00000 0.00000 0.00000 3.10690 D72 -0.02172 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D74 -0.29937 0.00000 0.00000 0.00002 0.00002 -0.29935 D75 -0.31132 0.00000 0.00000 0.00002 0.00002 -0.31130 D76 2.82861 0.00000 0.00000 0.00002 0.00002 2.82862 D77 3.12969 -0.00000 0.00000 -0.00000 -0.00000 3.12969 D78 -0.02946 -0.00000 0.00000 -0.00000 -0.00000 -0.02946 D79 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D80 3.11379 0.00000 0.00000 0.00000 0.00000 3.11379 D81 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D82 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D83 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D84 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0.00000 0.00000 0.00000 0.01497 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D105 -0.01155 -0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00000 0.00000 3.12685 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D110 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D113 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.203807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926446 6.673805 2 9 0 -1.988863 10.819381 2.821651 3 9 0 2.368169 9.375486 -0.054375 4 8 0 1.084416 8.418287 4.470446 5 7 0 1.125776 11.197768 5.089102 6 7 0 2.143728 10.918708 5.934779 7 7 0 2.701441 12.623943 4.566403 8 7 0 -0.492434 7.381511 6.490014 9 7 0 3.769466 4.254628 11.989856 10 6 0 3.060355 11.797197 5.582704 11 6 0 1.479457 12.213716 4.284204 12 6 0 -0.101785 10.427980 5.116079 13 6 0 -0.055053 9.191355 4.179928 14 6 0 -1.351272 8.339420 4.374028 15 6 0 -1.369235 7.118144 3.444052 16 6 0 -1.478481 7.879654 5.803471 17 6 0 -2.193901 7.228579 8.034233 18 6 0 -0.874595 7.012637 7.765509 19 6 0 2.985453 4.722388 11.278430 20 6 0 0.120967 6.429660 8.682228 21 6 0 -0.114478 6.371203 10.060158 22 6 0 0.818235 5.809887 10.914096 23 6 0 2.013891 5.301693 10.397120 24 6 0 2.264378 5.361676 9.023623 25 6 0 1.322405 5.922169 8.177882 26 6 0 0.070072 9.649267 2.730205 27 6 0 1.179246 9.294628 1.966543 28 6 0 1.283842 9.733945 0.658686 29 6 0 0.321198 10.524486 0.058034 30 6 0 -0.790609 10.885518 0.808412 31 6 0 -0.892535 10.445706 2.114766 32 1 0 4.019142 11.848637 6.079477 33 1 0 0.823885 12.619171 3.527212 34 1 0 0.912123 7.972882 5.323140 35 1 0 -2.207685 8.975057 4.140859 36 1 0 -2.744171 7.002760 8.934838 37 1 0 -1.027553 6.781957 10.475308 38 1 0 0.628905 5.770684 11.980345 39 1 0 3.191612 4.967453 8.624407 40 1 0 1.511121 5.963287 7.112424 41 1 0 1.954133 8.677062 2.399317 42 1 0 0.441638 10.846909 -0.968932 43 1 0 -1.578967 11.502533 0.394445 44 1 0 -0.929818 11.080990 4.841703 45 1 0 -0.239768 10.104739 6.147098 46 1 0 -0.487252 6.499181 3.616940 47 1 0 -2.260346 6.514498 3.627494 48 1 0 -1.377485 7.428143 2.397817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918008 0.000000 3 F 8.714988 5.416649 0.000000 4 O 4.647683 4.234244 4.799819 0.000000 5 N 5.482231 3.871109 5.596393 2.847800 0.000000 6 N 5.977725 5.174914 6.188851 3.085210 1.352506 7 N 7.665841 5.319732 5.658192 4.506830 2.188586 8 N 2.551354 5.245487 7.415391 2.764058 4.375498 9 N 9.341984 12.661371 13.162459 9.004836 10.139858 10 C 7.255101 5.837306 6.174178 4.069212 2.084599 11 C 6.630305 4.014035 5.260098 3.820475 1.343540 12 C 4.117953 2.996441 5.825977 2.421318 1.449209 13 C 4.045218 2.869670 4.882134 1.407275 2.499330 14 C 2.847136 2.994428 5.875238 2.438871 3.849318 15 C 3.697728 3.804008 5.594889 2.960449 5.057134 16 C 1.734535 4.218262 7.165793 2.938626 4.278126 17 C 1.718370 6.333002 9.531384 4.986316 5.953866 18 C 2.540022 6.338345 8.789151 4.083016 5.355368 19 C 8.187359 11.551374 12.266411 7.976356 9.148592 20 C 3.984786 7.620196 9.489786 4.756257 6.054342 21 C 4.699644 8.700320 10.839420 6.072295 7.038846 22 C 6.072253 9.922826 11.637145 6.956667 7.940680 23 C 6.758154 10.190910 11.222970 6.760366 7.982951 24 C 6.291547 9.291989 9.926304 5.609510 7.129997 25 C 4.977345 7.977242 8.988275 4.475749 6.116468 26 C 5.273672 2.369966 3.620786 2.360646 3.012767 27 C 6.427596 3.618425 2.346101 2.654524 3.657209 28 C 7.590329 4.070281 1.346371 4.037356 4.668656 29 C 7.836057 3.613990 2.350091 4.948531 5.139290 30 C 6.924174 2.343783 3.605895 4.797233 4.700461 31 C 5.610811 1.356928 4.059894 3.683476 3.672309 32 H 8.043544 6.911507 6.816622 4.792588 3.126666 33 H 6.810141 3.413006 5.072877 4.313351 2.133313 34 H 4.118313 4.772391 5.745001 0.977321 3.240419 35 H 2.847628 2.278096 6.220834 3.355078 4.117228 36 H 2.453610 7.246249 10.609986 6.049181 6.882170 37 H 4.423350 8.706513 11.363607 6.572394 7.290229 38 H 6.768852 10.780711 12.682829 7.975956 8.785748 39 H 7.115208 9.734185 9.768832 5.796889 7.455394 40 H 4.919323 7.364935 7.983774 3.631687 5.625133 41 H 6.569770 4.507230 2.584536 2.261183 3.778238 42 H 8.867656 4.502956 2.590950 5.991511 6.106629 43 H 7.360462 2.554612 4.506179 5.763676 5.426630 44 H 4.183697 2.295784 6.144676 3.359310 2.073719 45 H 3.538501 3.824740 6.766935 2.721901 2.044207 46 H 4.193563 4.642353 5.468557 2.623276 5.181297 47 H 3.433485 4.388064 6.569975 3.939850 5.961136 48 H 4.592868 3.471875 4.882143 3.367066 5.264922 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446279 6.433056 0.000000 9 N 9.149697 11.238050 7.628201 0.000000 10 C 1.317537 1.358380 5.739669 9.921935 0.000000 11 C 2.200613 1.319532 5.666053 11.312307 2.087780 12 C 2.439961 3.603119 3.364711 10.017268 3.477301 13 C 3.301195 4.419308 2.967042 9.999660 4.296971 14 C 4.615592 5.900730 2.476407 10.045313 5.734071 15 C 5.743598 6.938581 3.180570 10.374813 6.788861 16 C 4.730062 6.442853 1.300683 8.885557 5.999743 17 C 6.069579 8.068468 2.302822 7.749392 7.381698 18 C 5.264907 7.383026 1.381667 6.857042 6.568142 19 C 8.225417 10.371429 6.488109 1.157412 9.082941 20 C 5.638403 7.871976 2.467404 5.383559 6.859847 21 C 6.542021 8.786779 3.729544 4.825831 7.718067 22 C 7.256072 9.501106 4.874459 3.505118 8.324585 23 C 7.174970 9.385378 5.086529 2.591370 8.152622 24 C 6.358940 8.532195 4.254283 3.505621 7.340942 25 C 5.538185 7.736815 2.876147 4.827001 6.653674 26 C 4.022540 4.375434 4.426658 11.337054 4.657483 27 C 4.394855 4.490065 5.188094 11.514236 4.783100 28 C 5.475420 5.062799 6.534026 12.829523 5.626630 29 C 6.165481 5.513499 7.204905 13.912946 6.296408 30 C 5.906866 5.416551 6.681884 13.776345 6.201205 31 C 4.902563 4.865378 5.356507 12.553132 5.429407 32 H 2.098305 2.151006 6.362238 9.626209 1.081065 33 H 3.229542 2.145963 6.159868 12.257992 3.146822 34 H 3.250976 5.040504 1.919400 8.150763 4.394048 35 H 5.092221 6.131474 3.316626 10.936889 6.147815 36 H 6.944534 8.963013 3.345285 7.701482 8.241113 37 H 6.912752 9.107654 4.065512 5.629622 8.111794 38 H 8.083669 10.306750 5.830600 3.487354 9.119244 39 H 6.614348 8.679257 4.894436 3.488306 7.477606 40 H 5.132567 7.229345 2.532387 5.639945 6.226932 41 H 4.190515 4.564274 4.939428 10.715960 4.592704 42 H 7.110800 6.237346 8.277521 14.915187 7.119316 43 H 6.700343 6.081503 7.437697 14.683031 6.966215 44 H 3.266165 3.955064 4.073620 10.944340 4.121106 45 H 2.527584 4.182786 2.756338 9.188884 3.751502 46 H 5.641511 6.970075 3.005509 9.657297 6.672235 47 H 6.642025 7.926298 3.474370 10.554371 7.748524 48 H 6.090409 6.952463 4.187072 11.338850 6.994753 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391204 1.551710 0.000000 14 C 4.799090 2.544394 1.563218 0.000000 15 C 5.897946 3.918816 2.562575 1.535153 0.000000 16 C 5.462752 2.976872 2.526381 1.506942 2.481670 17 C 7.239328 4.809235 4.825229 3.916771 4.664979 18 C 6.686724 4.391046 4.274910 3.672836 4.350953 19 C 10.358919 8.947591 8.922167 8.919690 9.277954 20 C 7.392118 5.362238 5.284756 4.937131 5.489371 21 C 8.368824 6.395429 6.521801 6.142932 6.775337 22 C 9.241304 7.469285 7.585906 7.340149 7.892915 23 C 9.242803 7.657956 7.619939 7.538551 7.942933 24 C 8.368312 6.821661 6.596028 6.599896 6.886214 25 C 7.400605 5.630745 5.344961 5.240321 5.575341 26 C 3.313259 2.515616 1.525463 2.537335 2.997961 27 C 3.739352 3.584006 2.536381 3.621039 3.662632 28 C 4.396807 4.719110 3.806072 4.763642 4.651828 29 C 4.696337 5.076617 4.348426 5.118542 5.091743 30 C 4.358721 4.386321 3.844262 4.417077 4.634061 31 C 3.668606 3.103785 2.557277 3.122682 3.614819 32 H 3.131499 4.464128 5.221925 6.638110 7.639217 33 H 1.080374 2.860539 3.598402 4.874902 5.922668 34 H 4.402946 2.664280 1.930554 2.481556 3.076709 35 H 4.909631 2.738038 2.163825 1.091717 2.153292 36 H 8.162199 5.770377 5.884766 4.952556 5.661491 37 H 8.609232 6.547661 6.810490 6.305245 7.047576 38 H 10.073067 8.327212 8.544899 8.268952 8.869978 39 H 8.618420 7.278199 6.937981 7.076276 7.229307 40 H 6.860590 5.149791 4.633881 4.619320 4.804903 41 H 4.035597 3.830576 2.733478 3.865125 3.816606 42 H 5.526361 6.123574 5.431235 6.168407 6.054534 43 H 4.998996 5.062663 4.689748 5.088635 5.344807 44 H 2.720015 1.089653 2.184922 2.812926 4.225005 45 H 3.297559 1.089277 2.176729 2.737803 4.183527 46 H 6.080222 4.222731 2.784160 2.169376 1.091283 47 H 6.848247 4.710692 3.511989 2.171191 1.091842 48 H 5.884071 4.244453 2.834372 2.176356 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605415 5.699634 0.000000 20 C 3.598327 2.533137 1.473560 4.226147 0.000000 21 C 4.717553 3.027121 2.500925 3.716497 1.399122 22 C 5.973050 4.402187 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792190 24 C 5.542435 4.933606 3.763201 2.452099 2.418956 25 C 4.161075 3.753898 2.487164 3.717337 1.398343 26 C 3.869691 6.254440 5.761815 10.288136 6.767203 27 C 4.877261 7.243172 6.561536 10.529909 7.377562 28 C 6.126796 8.530548 7.910203 11.865502 8.754873 29 C 6.576019 8.989354 8.553840 12.909682 9.549053 30 C 5.870179 8.219181 7.962881 12.722582 9.092998 31 C 4.531501 6.861746 6.611897 11.479020 7.764494 32 H 6.786226 7.985482 7.083662 8.881501 7.164872 33 H 5.739797 7.647141 7.230576 11.274437 8.085687 34 H 2.440163 4.189439 3.174839 7.094356 3.780335 35 H 2.120359 4.267170 4.332010 9.797897 5.703131 36 H 3.489466 1.079296 2.205162 6.597053 2.932792 37 H 4.820201 2.742022 2.723898 4.581599 2.158321 38 H 6.858761 5.066111 4.644115 2.673000 3.401445 39 H 6.184526 5.870668 4.631903 2.673274 3.401507 40 H 3.784645 4.022174 2.686875 4.590108 2.148096 41 H 4.899691 7.145389 6.290313 9.774544 6.919992 42 H 7.639169 10.054619 9.629360 13.927621 10.618842 43 H 6.510983 8.775602 8.659555 13.611224 9.864642 44 H 3.387416 5.160546 5.010309 9.858632 6.122798 45 H 2.569726 3.956287 3.547303 8.105697 4.479199 46 H 2.769324 4.791362 4.198130 8.597389 5.102147 47 H 2.685114 4.464715 4.392223 9.448116 5.588219 48 H 3.436938 5.698732 5.407186 10.257759 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031685 9.070648 9.025598 7.924994 6.718392 27 C 8.702110 9.608977 9.365617 8.151564 7.069279 28 C 10.082212 10.990380 10.724501 9.489487 8.430269 29 C 10.838913 11.846036 11.706386 10.526745 9.386995 30 C 10.316540 11.422576 11.444983 10.360284 9.132840 31 C 8.963046 10.091866 10.173769 9.140338 7.882242 32 H 7.933153 8.371729 8.094785 7.336747 6.840960 33 H 9.088289 10.046513 10.107286 9.217201 8.168666 34 H 5.104765 5.995511 5.839043 4.726581 3.538829 35 H 6.797034 8.065434 8.393813 7.543027 6.170836 36 H 2.929248 4.246309 5.260328 5.271300 4.275242 37 H 1.083871 2.131757 3.383442 3.867997 3.397014 38 H 2.144845 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263451 9.056071 8.681103 7.414140 6.432755 42 H 11.915621 12.912000 12.743960 11.543887 10.425595 43 H 11.040890 12.199009 12.304980 11.266949 10.007013 44 H 7.076662 8.228862 8.539810 7.771866 6.543397 45 H 5.409900 6.503029 6.797861 6.086197 4.904933 46 H 6.455260 7.444991 7.325335 6.172326 4.940647 47 H 6.782658 7.941581 8.097397 7.135849 5.821769 48 H 7.837332 8.942424 8.944947 7.838033 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382903 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625834 5.612860 6.429523 7.189293 7.200377 33 H 3.166037 3.689791 4.094452 4.083576 3.606108 34 H 3.200411 3.617334 4.999665 5.880579 5.636090 35 H 2.762730 4.037459 4.989208 5.046329 4.094285 36 H 7.308996 8.318833 9.600987 10.029790 9.215802 37 H 8.331439 9.142350 10.508228 11.151020 10.504487 38 H 10.045935 10.630018 12.013174 12.838801 12.368858 39 H 8.148928 8.191533 9.476906 10.606726 10.581652 40 H 5.904822 6.139060 7.477984 8.484390 8.322673 41 H 2.145777 1.081264 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740080 3.988206 4.920615 4.975764 4.040424 45 H 3.461013 4.488532 5.708024 6.129239 5.423523 46 H 3.319631 3.649048 4.727763 5.433460 5.217261 47 H 4.007837 4.724265 5.633820 5.956964 5.404921 48 H 2.671946 3.194783 3.927335 4.236443 3.850205 31 32 33 34 35 31 C 0.000000 32 H 6.466199 0.000000 33 H 3.108867 4.161424 0.000000 34 H 4.434559 5.024649 4.982083 0.000000 35 H 2.827982 7.126645 4.779806 3.483582 0.000000 36 H 7.861031 8.796477 8.574235 5.230103 5.211526 37 H 9.129072 8.394267 9.261584 5.632538 6.806441 38 H 11.022716 9.124444 10.880958 7.017712 8.931506 39 H 9.437529 7.383236 9.494015 5.012688 8.081801 40 H 7.130654 6.480317 7.591234 2.756594 5.632981 41 H 3.363420 5.278895 4.253215 3.182828 4.521339 42 H 3.383811 7.967562 4.847921 6.933365 6.052496 43 H 2.132504 7.986125 4.103024 6.554082 4.562788 44 H 2.800207 5.158834 2.677566 3.644841 2.561070 45 H 4.099032 4.602616 3.783851 2.559409 3.028839 46 H 4.242151 7.415413 6.259506 2.653518 3.060121 47 H 4.428730 8.596350 6.840291 3.881580 2.514094 48 H 3.069362 7.887901 5.750508 3.754538 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708584 2.455944 0.000000 39 H 6.282703 4.951729 4.298252 0.000000 40 H 4.744387 4.292328 4.950966 2.470188 0.000000 41 H 8.221337 8.814960 10.099474 7.351483 5.456576 42 H 11.091055 12.233274 13.909957 11.582854 9.502729 43 H 9.723372 11.145030 13.113423 11.541142 9.239217 44 H 6.056203 7.087224 9.032673 8.286759 6.107802 45 H 4.864751 5.513156 7.318839 6.656060 4.598814 46 H 5.798905 6.885426 8.468946 6.399606 4.061906 47 H 5.351671 6.963036 8.869676 7.555551 5.164546 48 H 6.691892 8.110849 9.929633 8.105682 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478984 5.974877 4.514110 0.000000 45 H 4.571360 7.187002 6.069620 1.770110 0.000000 46 H 3.490865 6.387159 6.050607 4.763285 4.411688 47 H 4.893562 6.870054 5.983091 4.908917 4.829179 48 H 3.558017 5.131488 4.544749 4.417724 4.745068 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298966 0.0724518 0.0654893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4492772088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000014 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1365 732. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 0.000000104 0.000000759 0.000000194 2 9 0.000000470 0.000001129 0.000000656 3 9 -0.000000399 0.000000354 -0.000000143 4 8 -0.000000266 -0.000000105 -0.000000068 5 7 0.000001113 -0.000000541 -0.000000051 6 7 0.000000659 -0.000000315 0.000000471 7 7 0.000001275 -0.000000809 -0.000000051 8 7 -0.000000133 -0.000000005 0.000000075 9 7 -0.000000457 -0.000002084 -0.000001084 10 6 0.000000828 -0.000000921 0.000000453 11 6 0.000000491 0.000000657 0.000001168 12 6 0.000000342 -0.000000012 0.000000266 13 6 0.000000102 0.000000352 0.000000016 14 6 -0.000000108 0.000000686 0.000000262 15 6 -0.000000613 0.000000874 -0.000000043 16 6 -0.000000509 0.000000561 -0.000000233 17 6 -0.000000007 0.000000242 0.000000004 18 6 -0.000000167 -0.000000186 0.000000085 19 6 -0.000000422 -0.000001843 -0.000001000 20 6 -0.000000230 -0.000000440 -0.000000370 21 6 -0.000000090 -0.000000688 -0.000000419 22 6 -0.000000083 -0.000001068 -0.000000469 23 6 -0.000000417 -0.000001288 -0.000000719 24 6 -0.000000485 -0.000001226 -0.000000797 25 6 -0.000000468 -0.000000751 -0.000000596 26 6 0.000000051 0.000000511 0.000000112 27 6 -0.000000364 0.000000409 0.000000119 28 6 -0.000000071 0.000000502 0.000000249 29 6 0.000000014 0.000000977 0.000000200 30 6 0.000000084 0.000001264 0.000000572 31 6 0.000000186 0.000000830 0.000000774 32 1 0.000001026 -0.000001148 0.000000122 33 1 0.000000958 0.000000189 0.000000729 34 1 -0.000000195 -0.000000091 -0.000000270 35 1 0.000000030 0.000000937 0.000000367 36 1 -0.000000016 0.000000282 0.000000077 37 1 0.000000096 -0.000000476 -0.000000144 38 1 -0.000000010 -0.000001193 -0.000000513 39 1 -0.000000634 -0.000001423 -0.000000957 40 1 -0.000000562 -0.000000693 -0.000000552 41 1 -0.000000359 0.000000061 -0.000000218 42 1 -0.000000073 0.000001119 0.000000363 43 1 0.000000255 0.000001489 0.000000724 44 1 0.000000705 0.000000444 0.000000630 45 1 0.000000549 0.000000096 0.000000364 46 1 -0.000000779 0.000000533 -0.000000280 47 1 -0.000000768 0.000001041 -0.000000084 48 1 -0.000000652 0.000001009 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000609 RMS 0.000000123 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= 2.46D-11 DEPred=-2.20D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.30591123D-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= 2.87415799D-03 Quartic linear search produced a step of -0.73103. Iteration 1 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 -0.00000 -0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 -0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 -0.00000 0.00000 -0.00000 2.54427 R5 2.65936 -0.00000 -0.00000 0.00000 -0.00000 2.65936 R6 1.84687 -0.00000 -0.00000 0.00000 -0.00000 1.84687 R7 2.55587 -0.00000 -0.00000 0.00000 -0.00000 2.55586 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 -0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05915 -0.00000 -0.00000 0.00000 -0.00000 2.05915 R20 2.05843 0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 -0.00000 0.00000 0.00000 2.06328 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70979 0.00000 -0.00000 0.00000 0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 0.00000 0.00000 -0.00000 0.00000 2.64249 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64232 -0.00000 -0.00000 0.00000 -0.00000 2.64232 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 -0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 -0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 0.00000 0.00000 1.56251 A2 1.86265 -0.00000 -0.00000 0.00000 -0.00000 1.86265 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 -0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A7 1.78798 -0.00000 -0.00000 0.00000 -0.00000 1.78798 A8 1.96041 0.00000 -0.00000 0.00000 0.00000 1.96041 A9 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15218 -0.00000 -0.00000 0.00000 -0.00000 2.15217 A12 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 0.00000 1.96772 A16 1.89723 -0.00000 -0.00000 0.00000 -0.00000 1.89723 A17 1.85724 -0.00000 -0.00000 0.00000 0.00000 1.85724 A18 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89643 0.00000 -0.00000 0.00000 -0.00000 1.89643 A21 1.91519 0.00000 0.00000 0.00000 0.00000 1.91519 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86991 -0.00000 0.00000 0.00000 0.00000 1.86991 A24 1.91181 -0.00000 -0.00000 0.00000 -0.00000 1.91181 A25 1.91409 0.00000 0.00000 -0.00000 0.00000 1.91409 A26 1.92795 0.00000 -0.00000 -0.00000 -0.00000 1.92795 A27 1.94770 0.00000 -0.00000 -0.00000 -0.00000 1.94770 A28 1.93270 -0.00000 -0.00000 0.00000 -0.00000 1.93270 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90808 0.00000 0.00000 -0.00000 0.00000 1.90808 A31 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A32 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A34 1.92581 0.00000 0.00000 -0.00000 0.00000 1.92581 A35 1.93360 0.00000 0.00000 -0.00000 -0.00000 1.93360 A36 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A37 1.89561 -0.00000 -0.00000 0.00000 -0.00000 1.89561 A38 1.88807 -0.00000 -0.00000 -0.00000 -0.00000 1.88807 A39 1.98332 -0.00000 0.00000 -0.00000 -0.00000 1.98332 A40 2.14209 -0.00000 0.00000 0.00000 0.00000 2.14209 A41 2.15741 0.00000 -0.00000 -0.00000 -0.00000 2.15741 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24540 -0.00000 -0.00000 -0.00000 -0.00000 2.24540 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08640 0.00000 0.00000 -0.00000 0.00000 2.08640 A47 2.20647 -0.00000 -0.00000 0.00000 -0.00000 2.20647 A48 2.11242 -0.00000 -0.00000 0.00000 -0.00000 2.11242 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A51 2.10756 0.00000 -0.00000 -0.00000 -0.00000 2.10756 A52 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A53 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A54 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A55 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A56 2.09445 -0.00000 -0.00000 -0.00000 -0.00000 2.09445 A57 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09435 0.00000 0.00000 -0.00000 0.00000 2.09435 A59 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A60 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A61 2.09416 -0.00000 -0.00000 0.00000 -0.00000 2.09416 A62 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A63 2.10735 -0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08386 0.00000 -0.00000 -0.00000 -0.00000 2.08386 A65 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A66 2.10603 0.00000 0.00000 0.00000 0.00000 2.10604 A67 2.13521 -0.00000 -0.00000 -0.00000 -0.00000 2.13521 A68 2.04184 0.00000 -0.00000 0.00000 -0.00000 2.04184 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09068 -0.00000 -0.00000 0.00000 0.00000 2.09068 A71 2.10076 -0.00000 -0.00000 -0.00000 -0.00000 2.10076 A72 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 A73 2.07463 -0.00000 -0.00000 0.00000 0.00000 2.07463 A74 2.14057 -0.00000 -0.00000 -0.00000 -0.00000 2.14057 A75 2.06134 -0.00000 -0.00000 0.00000 -0.00000 2.06134 A76 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A77 2.12214 0.00000 -0.00000 -0.00000 -0.00000 2.12214 A78 2.07932 -0.00000 0.00000 0.00000 0.00000 2.07932 A79 2.12242 0.00000 -0.00000 -0.00000 -0.00000 2.12242 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A82 2.05367 0.00000 -0.00000 0.00000 0.00000 2.05367 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 A85 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D2 3.11344 0.00000 0.00000 -0.00000 0.00000 3.11344 D3 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11457 -0.00000 -0.00000 0.00000 0.00000 -3.11457 D5 1.27170 -0.00000 -0.00000 0.00000 -0.00000 1.27170 D6 -0.83567 0.00000 -0.00000 0.00000 -0.00000 -0.83568 D7 -2.93454 0.00000 -0.00000 0.00000 -0.00000 -2.93454 D8 0.00093 -0.00000 -0.00001 0.00000 -0.00001 0.00092 D9 3.11832 -0.00000 -0.00000 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-3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 -0.00000 0.00000 0.00000 0.00058 D121 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.058691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978126 7.926442 6.673799 2 9 0 -1.988854 10.819391 2.821663 3 9 0 2.368160 9.375481 -0.054384 4 8 0 1.084420 8.418280 4.470442 5 7 0 1.125775 11.197767 5.089102 6 7 0 2.143736 10.918705 5.934769 7 7 0 2.701425 12.623959 4.566406 8 7 0 -0.492433 7.381505 6.490011 9 7 0 3.769461 4.254635 11.989865 10 6 0 3.060354 11.797205 5.582695 11 6 0 1.479441 12.213729 4.284216 12 6 0 -0.101781 10.427971 5.116083 13 6 0 -0.055048 9.191350 4.179927 14 6 0 -1.351267 8.339414 4.374023 15 6 0 -1.369228 7.118139 3.444047 16 6 0 -1.478479 7.879647 5.803466 17 6 0 -2.193901 7.228576 8.034229 18 6 0 -0.874596 7.012633 7.765506 19 6 0 2.985449 4.722393 11.278437 20 6 0 0.120966 6.429658 8.682227 21 6 0 -0.114472 6.371222 10.060159 22 6 0 0.818240 5.809909 10.914099 23 6 0 2.013888 5.301695 10.397124 24 6 0 2.264368 5.361656 9.023625 25 6 0 1.322396 5.922147 8.177882 26 6 0 0.070075 9.649267 2.730205 27 6 0 1.179244 9.294624 1.966539 28 6 0 1.283838 9.733945 0.658683 29 6 0 0.321197 10.524494 0.058037 30 6 0 -0.790605 10.885530 0.808420 31 6 0 -0.892530 10.445714 2.114773 32 1 0 4.019146 11.848646 6.079459 33 1 0 0.823858 12.619188 3.527235 34 1 0 0.912126 7.972873 5.323134 35 1 0 -2.207680 8.975051 4.140853 36 1 0 -2.744171 7.002758 8.934833 37 1 0 -1.027541 6.781992 10.475309 38 1 0 0.628916 5.770723 11.980351 39 1 0 3.191596 4.967418 8.624409 40 1 0 1.511106 5.963248 7.112421 41 1 0 1.954129 8.677051 2.399307 42 1 0 0.441636 10.846920 -0.968928 43 1 0 -1.578960 11.502551 0.394458 44 1 0 -0.929819 11.080978 4.841715 45 1 0 -0.239757 10.104725 6.147101 46 1 0 -0.487246 6.499175 3.616939 47 1 0 -2.260340 6.514493 3.627483 48 1 0 -1.377472 7.428139 2.397812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918005 0.000000 3 F 8.714984 5.416649 0.000000 4 O 4.647684 4.234243 4.799820 0.000000 5 N 5.482230 3.871093 5.596400 2.847806 0.000000 6 N 5.977732 5.174900 6.188849 3.085212 1.352505 7 N 7.665838 5.319709 5.658213 4.506845 2.188586 8 N 2.551354 5.245485 7.415392 2.764059 4.375500 9 N 9.341984 12.661364 13.162471 9.004838 10.139856 10 C 7.255105 5.837287 6.174183 4.069221 2.084599 11 C 6.630297 4.014014 5.260126 3.820492 1.343540 12 C 4.117947 2.996435 5.825983 2.421318 1.449209 13 C 4.045216 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994432 5.875233 2.438870 3.849319 15 C 3.697730 3.804020 5.594880 2.960446 5.057135 16 C 1.734535 4.218261 7.165791 2.938627 4.278128 17 C 1.718370 6.332997 9.531383 4.986317 5.953864 18 C 2.540022 6.338341 8.789152 4.083018 5.355368 19 C 8.187359 11.551368 12.266422 7.976358 9.148591 20 C 3.984786 7.620191 9.489791 4.756258 6.054341 21 C 4.699644 8.700306 10.839419 6.072291 7.038831 22 C 6.072253 9.922813 11.637147 6.956664 7.940666 23 C 6.758154 10.190904 11.222979 6.760367 7.982950 24 C 6.291546 9.291991 9.926319 5.609519 7.130010 25 C 4.977344 7.977246 8.988289 4.475759 6.116484 26 C 5.273669 2.369966 3.620786 2.360646 3.012765 27 C 6.427593 3.618425 2.346101 2.654525 3.657214 28 C 7.590325 4.070281 1.346371 4.037357 4.668659 29 C 7.836052 3.613990 2.350091 4.948532 5.139286 30 C 6.924170 2.343784 3.605895 4.797233 4.700452 31 C 5.610808 1.356928 4.059894 3.683476 3.672299 32 H 8.043553 6.911487 6.816622 4.792595 3.126666 33 H 6.810127 3.412983 5.072918 4.313371 2.133313 34 H 4.118315 4.772390 5.745002 0.977321 3.240426 35 H 2.847628 2.278099 6.220826 3.355078 4.117228 36 H 2.453610 7.246243 10.609985 6.049182 6.882168 37 H 4.423350 8.706492 11.363600 6.572384 7.290203 38 H 6.768853 10.780693 12.682827 7.975950 8.785726 39 H 7.115207 9.734193 9.768855 5.796903 7.455418 40 H 4.919322 7.364947 7.983794 3.631707 5.625165 41 H 6.569767 4.507229 2.584536 2.261185 3.778250 42 H 8.867651 4.502956 2.590950 5.991512 6.106625 43 H 7.360458 2.554612 4.506179 5.763676 5.426617 44 H 4.183682 2.295777 6.144686 3.359310 2.073718 45 H 3.538502 3.824739 6.766938 2.721898 2.044207 46 H 4.193563 4.642366 5.468555 2.623274 5.181300 47 H 3.433490 4.388074 6.569963 3.939848 5.961137 48 H 4.592871 3.471892 4.882127 3.367059 5.264921 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446287 6.433064 0.000000 9 N 9.149700 11.238061 7.628201 0.000000 10 C 1.317537 1.358380 5.739679 9.921946 0.000000 11 C 2.200613 1.319532 5.666057 11.312311 2.087780 12 C 2.439961 3.603120 3.364705 10.017258 3.477301 13 C 3.301194 4.419312 2.967041 9.999658 4.296972 14 C 4.615595 5.900733 2.476407 10.045314 5.734074 15 C 5.743598 6.938585 3.180570 10.374815 6.788864 16 C 4.730070 6.442858 1.300684 8.885558 5.999750 17 C 6.069587 8.068468 2.302822 7.749391 7.381706 18 C 5.264915 7.383031 1.381667 6.857042 6.568152 19 C 8.225421 10.371440 6.488109 1.157412 9.082953 20 C 5.638411 7.871983 2.467404 5.383559 6.859858 21 C 6.542014 8.786769 3.729542 4.825831 7.718062 22 C 7.256065 9.501099 4.874458 3.505118 8.324581 23 C 7.174976 9.385389 5.086530 2.591370 8.152635 24 C 6.358961 8.532225 4.254285 3.505621 7.340972 25 C 5.538208 7.736844 2.876150 4.827001 6.653705 26 C 4.022533 4.375435 4.426658 11.337055 4.657478 27 C 4.394853 4.490080 5.188095 11.514243 4.783103 28 C 5.475415 5.062809 6.534026 12.829531 5.626629 29 C 6.165471 5.513496 7.204905 13.912950 6.296398 30 C 5.906853 5.416537 6.681884 13.776345 6.201188 31 C 4.902551 4.865365 5.356507 12.553130 5.429393 32 H 2.098305 2.151006 6.362251 9.626227 1.081065 33 H 3.229542 2.145963 6.159870 12.257995 3.146822 34 H 3.250983 5.040519 1.919402 8.150764 4.394060 35 H 5.092225 6.131471 3.316626 10.936889 6.147816 36 H 6.944542 8.963011 3.345285 7.701481 8.241120 37 H 6.912734 9.107628 4.065508 5.629622 8.111776 38 H 8.083654 10.306731 5.830598 3.487354 9.119231 39 H 6.614378 8.679302 4.894440 3.488307 7.477649 40 H 5.132606 7.229393 2.532393 5.639946 6.226980 41 H 4.190519 4.564302 4.939429 10.715970 4.592717 42 H 7.110789 6.237343 8.277521 14.915193 7.119304 43 H 6.700327 6.081481 7.437696 14.683030 6.966194 44 H 3.266166 3.955062 4.073609 10.944325 4.121105 45 H 2.527586 4.182785 2.756331 9.188866 3.751503 46 H 5.641512 6.970086 3.005508 9.657299 6.672240 47 H 6.642028 7.926302 3.474373 10.554378 7.748527 48 H 6.090405 6.952464 4.187071 11.338851 6.994749 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391211 1.551710 0.000000 14 C 4.799092 2.544394 1.563218 0.000000 15 C 5.897952 3.918816 2.562575 1.535153 0.000000 16 C 5.462753 2.976869 2.526380 1.506942 2.481671 17 C 7.239322 4.809228 4.825227 3.916771 4.664982 18 C 6.686723 4.391038 4.274909 3.672836 4.350954 19 C 10.358923 8.947581 8.922166 8.919690 9.277956 20 C 7.392119 5.362229 5.284755 4.937131 5.489373 21 C 8.368808 6.395408 6.521792 6.142929 6.775340 22 C 9.241290 7.469265 7.585898 7.340147 7.892919 23 C 9.242807 7.657946 7.619937 7.538551 7.942935 24 C 8.368334 6.821663 6.596034 6.599899 6.886214 25 C 7.400628 5.630749 5.344968 5.240324 5.575341 26 C 3.313265 2.515617 1.525463 2.537334 2.997961 27 C 3.739375 3.584010 2.536381 3.621035 3.662626 28 C 4.396827 4.719114 3.806072 4.763639 4.651823 29 C 4.696343 5.076619 4.348426 5.118540 5.091744 30 C 4.358713 4.386320 3.844262 4.417078 4.634067 31 C 3.668598 3.103782 2.557277 3.122683 3.614826 32 H 3.131498 4.464129 5.221925 6.638114 7.639219 33 H 1.080373 2.860539 3.598411 4.874904 5.922676 34 H 4.402960 2.664279 1.930553 2.481555 3.076705 35 H 4.909628 2.738040 2.163825 1.091717 2.153292 36 H 8.162190 5.770369 5.884764 4.952557 5.661494 37 H 8.609201 6.547632 6.810476 6.305240 7.047580 38 H 10.073043 8.327187 8.544888 8.268949 8.869983 39 H 8.618455 7.278208 6.937991 7.076281 7.229306 40 H 6.860631 5.149807 4.633897 4.619326 4.804900 41 H 4.035629 3.830582 2.733478 3.865120 3.816594 42 H 5.526367 6.123576 5.431235 6.168405 6.054534 43 H 4.998981 5.062660 4.689748 5.088636 5.344815 44 H 2.720011 1.089653 2.184922 2.812921 4.225004 45 H 3.297557 1.089277 2.176729 2.737806 4.183528 46 H 6.080234 4.222731 2.784162 2.169376 1.091283 47 H 6.848251 4.710692 3.511989 2.171191 1.091842 48 H 5.884076 4.244453 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737585 6.605414 5.699634 0.000000 20 C 3.598328 2.533137 1.473561 4.226147 0.000000 21 C 4.717552 3.027123 2.500925 3.716497 1.399122 22 C 5.973049 4.402188 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933605 3.763201 2.452099 2.418956 25 C 4.161077 3.753896 2.487164 3.717337 1.398343 26 C 3.869690 6.254438 5.761814 10.288137 6.767203 27 C 4.877260 7.243171 6.561537 10.529915 7.377564 28 C 6.126794 8.530547 7.910203 11.865509 8.754876 29 C 6.576017 8.989351 8.553840 12.909686 9.549054 30 C 5.870178 8.219177 7.962879 12.722582 9.092997 31 C 4.531500 6.861742 6.611895 11.479018 7.764492 32 H 6.786236 7.985494 7.083677 8.881519 7.164889 33 H 5.739794 7.647128 7.230571 11.274439 8.085684 34 H 2.440165 4.189441 3.174841 7.094358 3.780337 35 H 2.120360 4.267171 4.332010 9.797898 5.703131 36 H 3.489466 1.079296 2.205161 6.597052 2.932792 37 H 4.820198 2.742025 2.723897 4.581599 2.158321 38 H 6.858760 5.066114 4.644115 2.673000 3.401445 39 H 6.184530 5.870666 4.631904 2.673274 3.401507 40 H 3.784649 4.022171 2.686875 4.590108 2.148096 41 H 4.899689 7.145389 6.290315 9.774553 6.919996 42 H 7.639167 10.054616 9.629360 13.927626 10.618843 43 H 6.510982 8.775598 8.659552 13.611222 9.864639 44 H 3.387405 5.160529 5.010293 9.858616 6.122782 45 H 2.569726 3.956281 3.547293 8.105680 4.479185 46 H 2.769323 4.791362 4.198129 8.597390 5.102147 47 H 2.685116 4.464721 4.392227 9.448122 5.588224 48 H 3.436938 5.698735 5.407187 10.257760 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031678 9.070642 9.025599 7.925002 6.718401 27 C 8.702107 9.608975 9.365622 8.151576 7.069291 28 C 10.082208 10.990378 10.724507 9.489500 8.430281 29 C 10.838907 11.846031 11.706389 10.526756 9.387006 30 C 10.316530 11.422568 11.444983 10.360291 9.132848 31 C 8.963036 10.091857 10.173767 9.140344 7.882249 32 H 7.933154 8.371731 8.094804 7.336783 6.840996 33 H 9.088269 10.046496 10.107287 9.217220 8.168685 34 H 5.104761 5.995508 5.839044 4.726589 3.538839 35 H 6.797031 8.065432 8.393814 7.543030 6.170840 36 H 2.929251 4.246311 5.260327 5.271296 4.275239 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263450 9.056072 8.681110 7.414154 6.432768 42 H 11.915615 12.911997 12.743965 11.543899 10.425606 43 H 11.040880 12.199000 12.304978 11.266955 10.007020 44 H 7.076634 8.228836 8.539794 7.771862 6.543395 45 H 5.409875 6.503005 6.797845 6.086192 4.904931 46 H 6.455263 7.444994 7.325336 6.172324 4.940644 47 H 6.782668 7.941591 8.097403 7.135851 5.821769 48 H 7.837334 8.942426 8.944947 7.838032 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625827 5.612859 6.429517 7.189279 7.200357 33 H 3.166051 3.689824 4.094485 4.083595 3.606108 34 H 3.200411 3.617335 4.999665 5.880580 5.636090 35 H 2.762727 4.037453 4.989201 5.046323 4.094281 36 H 7.308994 8.318832 9.600985 10.029786 9.215798 37 H 8.331425 9.142340 10.508218 11.151007 10.504470 38 H 10.045924 10.630013 12.013169 12.838793 12.368845 39 H 8.148942 8.191551 9.476926 10.606744 10.581666 40 H 5.904839 6.139080 7.478004 8.484409 8.322690 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740083 3.988213 4.920623 4.975770 4.040427 45 H 3.461014 4.488533 5.708026 6.129240 5.423524 46 H 3.319636 3.649047 4.727764 5.433466 5.217271 47 H 4.007836 4.724257 5.633813 5.956961 5.404924 48 H 2.671945 3.194771 3.927325 4.236442 3.850212 31 32 33 34 35 31 C 0.000000 32 H 6.466182 0.000000 33 H 3.108863 4.161424 0.000000 34 H 4.434559 5.024661 4.982097 0.000000 35 H 2.827980 7.126648 4.779800 3.483582 0.000000 36 H 7.861027 8.796490 8.574220 5.230105 5.211527 37 H 9.129055 8.394255 9.261548 5.632531 6.806436 38 H 11.022702 9.124436 10.880931 7.017706 8.931502 39 H 9.437541 7.383286 9.494049 5.012700 8.081806 40 H 7.130670 6.480369 7.591272 2.756613 5.632988 41 H 3.363420 5.278904 4.253255 3.182829 4.521332 42 H 3.383811 7.967546 4.847939 6.933366 6.052489 43 H 2.132504 7.986101 4.103012 6.554082 4.562786 44 H 2.800208 5.158834 2.677561 3.644838 2.561068 45 H 4.099032 4.602617 3.783848 2.559404 3.028848 46 H 4.242161 7.415417 6.259521 2.653513 3.060121 47 H 4.428735 8.596355 6.840295 3.881578 2.514093 48 H 3.069371 7.887896 5.750517 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317029 0.000000 38 H 4.708588 2.455945 0.000000 39 H 6.282699 4.951729 4.298252 0.000000 40 H 4.744381 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814954 10.099472 7.351503 5.456596 42 H 11.091052 12.233261 13.909949 11.582873 9.502748 43 H 9.723366 11.145012 13.113408 11.541155 9.239232 44 H 6.056185 7.087186 9.032640 8.286764 6.107813 45 H 4.864744 5.513124 7.318809 6.656062 4.598825 46 H 5.798906 6.885430 8.468950 6.399603 4.061899 47 H 5.351678 6.963050 8.869689 7.555549 5.164540 48 H 6.691895 8.110852 9.929636 8.105680 5.719907 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478993 5.974884 4.514111 0.000000 45 H 4.571362 7.187004 6.069620 1.770110 0.000000 46 H 3.490858 6.387166 6.050619 4.763284 4.411685 47 H 4.893550 6.870051 5.983097 4.908913 4.829182 48 H 3.557998 5.131487 4.544762 4.417725 4.745070 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298967 0.0724518 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4490676058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= -0.000017 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3104 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3125 1509. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 2 cycles NFock= 2 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 -0.000000086 0.000000723 0.000000256 2 9 0.000000348 0.000001139 0.000000656 3 9 -0.000000381 0.000000397 -0.000000098 4 8 -0.000000113 -0.000000008 -0.000000127 5 7 0.000000459 -0.000000050 0.000000240 6 7 0.000001085 -0.000000656 0.000000597 7 7 0.000000850 -0.000000761 0.000000470 8 7 -0.000000237 -0.000000056 -0.000000098 9 7 -0.000000469 -0.000002078 -0.000001112 10 6 0.000000892 -0.000000697 0.000000151 11 6 0.000001232 0.000000235 0.000000408 12 6 0.000000340 -0.000000030 0.000000296 13 6 0.000000001 0.000000329 0.000000116 14 6 -0.000000142 0.000000684 0.000000163 15 6 -0.000000643 0.000000839 -0.000000058 16 6 -0.000000139 0.000000466 0.000000074 17 6 -0.000000030 0.000000288 0.000000070 18 6 -0.000000099 -0.000000063 -0.000000116 19 6 -0.000000402 -0.000001819 -0.000000993 20 6 -0.000000258 -0.000000511 -0.000000343 21 6 -0.000000089 -0.000000696 -0.000000414 22 6 -0.000000139 -0.000001056 -0.000000518 23 6 -0.000000368 -0.000001330 -0.000000705 24 6 -0.000000513 -0.000001195 -0.000000824 25 6 -0.000000485 -0.000000738 -0.000000570 26 6 0.000000013 0.000000509 0.000000190 27 6 -0.000000200 0.000000405 0.000000055 28 6 -0.000000201 0.000000562 0.000000154 29 6 -0.000000015 0.000000971 0.000000333 30 6 0.000000142 0.000001171 0.000000535 31 6 0.000000173 0.000000887 0.000000527 32 1 0.000000964 -0.000001189 0.000000152 33 1 0.000000947 0.000000166 0.000000732 34 1 -0.000000174 -0.000000154 -0.000000156 35 1 -0.000000008 0.000000951 0.000000409 36 1 -0.000000040 0.000000273 0.000000099 37 1 0.000000073 -0.000000481 -0.000000143 38 1 -0.000000031 -0.000001208 -0.000000512 39 1 -0.000000634 -0.000001390 -0.000000953 40 1 -0.000000540 -0.000000651 -0.000000580 41 1 -0.000000307 0.000000073 -0.000000159 42 1 -0.000000060 0.000001118 0.000000398 43 1 0.000000267 0.000001458 0.000000743 44 1 0.000000703 0.000000518 0.000000611 45 1 0.000000529 0.000000019 0.000000386 46 1 -0.000000789 0.000000567 -0.000000280 47 1 -0.000000766 0.000001053 -0.000000060 48 1 -0.000000661 0.000001016 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000627 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 0.000000067 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= -2.68D-11 DEPred=-4.06D-11 R= 6.61D-01 Trust test= 6.61D-01 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-7.63741654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87415800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 -0.00000 -0.00000 3.27780 R2 3.24725 0.00000 0.00000 0.00000 0.00000 3.24725 R3 2.56422 0.00000 0.00000 -0.00000 -0.00000 2.56422 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65936 0.00000 0.00000 -0.00000 -0.00000 2.65936 R6 1.84687 0.00000 0.00000 -0.00000 -0.00000 1.84687 R7 2.55586 0.00000 0.00000 0.00000 0.00000 2.55587 R8 2.53892 0.00000 0.00000 0.00000 0.00000 2.53892 R9 2.73861 0.00000 0.00000 0.00000 0.00000 2.73861 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R13 2.45794 0.00000 0.00000 0.00000 0.00000 2.45794 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18719 0.00000 0.00000 0.00000 0.00000 2.18719 R16 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 -0.00000 -0.00000 2.05915 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 R25 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 -0.00000 0.00000 -0.00000 -0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64232 -0.00000 0.00000 -0.00000 -0.00000 2.64232 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 0.00000 0.00000 0.00000 0.00000 2.64078 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61468 -0.00000 0.00000 -0.00000 -0.00000 2.61468 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61331 0.00000 0.00000 0.00000 0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 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 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.029956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926437 6.673793 2 9 0 -1.988856 10.819391 2.821667 3 9 0 2.368161 9.375500 -0.054385 4 8 0 1.084416 8.418270 4.470434 5 7 0 1.125774 11.197751 5.089112 6 7 0 2.143730 10.918684 5.934782 7 7 0 2.701431 12.623938 4.566425 8 7 0 -0.492437 7.381492 6.490001 9 7 0 3.769473 4.254674 11.989872 10 6 0 3.060353 11.797181 5.582714 11 6 0 1.479447 12.213714 4.284230 12 6 0 -0.101784 10.427958 5.116085 13 6 0 -0.055052 9.191341 4.179922 14 6 0 -1.351271 8.339405 4.374015 15 6 0 -1.369230 7.118132 3.444035 16 6 0 -1.478483 7.879635 5.803457 17 6 0 -2.193901 7.228575 8.034224 18 6 0 -0.874597 7.012627 7.765499 19 6 0 2.985458 4.722422 11.278440 20 6 0 0.120966 6.429658 8.682222 21 6 0 -0.114463 6.371247 10.060156 22 6 0 0.818252 5.809942 10.914100 23 6 0 2.013893 5.301713 10.397124 24 6 0 2.264364 5.361649 9.023622 25 6 0 1.322389 5.922132 8.177876 26 6 0 0.070071 9.649267 2.730203 27 6 0 1.179242 9.294628 1.966536 28 6 0 1.283838 9.733959 0.658683 29 6 0 0.321198 10.524514 0.058042 30 6 0 -0.790605 10.885545 0.808426 31 6 0 -0.892532 10.445718 2.114775 32 1 0 4.019143 11.848617 6.079482 33 1 0 0.823869 12.619178 3.527247 34 1 0 0.912123 7.972860 5.323124 35 1 0 -2.207684 8.975042 4.140846 36 1 0 -2.744170 7.002764 8.934831 37 1 0 -1.027526 6.782029 10.475306 38 1 0 0.628935 5.770775 11.980353 39 1 0 3.191586 4.967399 8.624407 40 1 0 1.511092 5.963215 7.112414 41 1 0 1.954126 8.677053 2.399301 42 1 0 0.441639 10.846948 -0.968920 43 1 0 -1.578959 11.502570 0.394468 44 1 0 -0.929820 11.080969 4.841718 45 1 0 -0.239764 10.104707 6.147101 46 1 0 -0.487248 6.499168 3.616924 47 1 0 -2.260342 6.514485 3.627470 48 1 0 -1.377476 7.428135 2.397801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918000 0.000000 3 F 8.714985 5.416649 0.000000 4 O 4.647683 4.234244 4.799820 0.000000 5 N 5.482219 3.871096 5.596399 2.847804 0.000000 6 N 5.977718 5.174903 6.188854 3.085212 1.352506 7 N 7.665828 5.319715 5.658207 4.506839 2.188586 8 N 2.551354 5.245484 7.415394 2.764060 4.375492 9 N 9.341984 12.661353 13.162472 9.004833 10.139820 10 C 7.255092 5.837291 6.174185 4.069217 2.084599 11 C 6.630289 4.014019 5.260119 3.820486 1.343540 12 C 4.117938 2.996434 5.825981 2.421318 1.449210 13 C 4.045213 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875235 2.438870 3.849319 15 C 3.697736 3.804024 5.594885 2.960445 5.057135 16 C 1.734535 4.218260 7.165793 2.938628 4.278123 17 C 1.718370 6.332990 9.531385 4.986316 5.953847 18 C 2.540022 6.338336 8.789154 4.083016 5.355352 19 C 8.187359 11.551357 12.266422 7.976353 9.148557 20 C 3.984786 7.620185 9.489793 4.756256 6.054320 21 C 4.699644 8.700291 10.839414 6.072282 7.038794 22 C 6.072253 9.922797 11.637142 6.956655 7.940626 23 C 6.758154 10.190894 11.222980 6.760364 7.982920 24 C 6.291547 9.291990 9.926328 5.609522 7.129996 25 C 4.977344 7.977247 8.988299 4.475765 6.116476 26 C 5.273667 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654525 3.657215 28 C 7.590325 4.070281 1.346371 4.037357 4.668659 29 C 7.836052 3.613990 2.350091 4.948532 5.139286 30 C 6.924168 2.343784 3.605895 4.797233 4.700452 31 C 5.610805 1.356928 4.059894 3.683476 3.672300 32 H 8.043538 6.911491 6.816625 4.792591 3.126666 33 H 6.810121 3.412989 5.072905 4.313364 2.133313 34 H 4.118315 4.772390 5.745002 0.977321 3.240421 35 H 2.847627 2.278101 6.220826 3.355078 4.117230 36 H 2.453610 7.246235 10.609986 6.049180 6.882147 37 H 4.423349 8.706471 11.363589 6.572372 7.290157 38 H 6.768852 10.780672 12.682818 7.975938 8.785677 39 H 7.115208 9.734197 9.768870 5.796910 7.455413 40 H 4.919322 7.364957 7.983813 3.631723 5.625175 41 H 6.569767 4.507229 2.584536 2.261185 3.778250 42 H 8.867652 4.502956 2.590950 5.991512 6.106624 43 H 7.360456 2.554612 4.506179 5.763676 5.426617 44 H 4.183675 2.295776 6.144683 3.359310 2.073718 45 H 3.538489 3.824737 6.766938 2.721899 2.044207 46 H 4.193570 4.642369 5.468560 2.623273 5.181299 47 H 3.433498 4.388079 6.569969 3.939847 5.961137 48 H 4.592876 3.471897 4.882134 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433054 0.000000 9 N 9.149655 11.238010 7.628201 0.000000 10 C 1.317537 1.358380 5.739668 9.921892 0.000000 11 C 2.200613 1.319532 5.666050 11.312271 2.087780 12 C 2.439962 3.603120 3.364700 10.017236 3.477301 13 C 3.301195 4.419310 2.967040 9.999650 4.296972 14 C 4.615594 5.900732 2.476407 10.045313 5.734073 15 C 5.743598 6.938584 3.180572 10.374825 6.788862 16 C 4.730063 6.442852 1.300684 8.885557 5.999744 17 C 6.069564 8.068448 2.302822 7.749391 7.381683 18 C 5.264894 7.383012 1.381667 6.857042 6.568130 19 C 8.225379 10.371392 6.488108 1.157412 9.082903 20 C 5.638382 7.871956 2.467404 5.383559 6.859828 21 C 6.541967 8.786723 3.729540 4.825831 7.718011 22 C 7.256014 9.501046 4.874456 3.505118 8.324525 23 C 7.174937 9.385347 5.086529 2.591370 8.152590 24 C 6.358941 8.532203 4.254286 3.505622 7.340948 25 C 5.538195 7.736831 2.876151 4.827002 6.653690 26 C 4.022538 4.375436 4.426658 11.337048 4.657482 27 C 4.394858 4.490077 5.188096 11.514240 4.783105 28 C 5.475419 5.062806 6.534028 12.829528 5.626631 29 C 6.165474 5.513494 7.204907 13.912946 6.296400 30 C 5.906856 5.416538 6.681885 13.776338 6.201192 31 C 4.902554 4.865367 5.356506 12.553121 5.429396 32 H 2.098305 2.151006 6.362239 9.626163 1.081065 33 H 3.229542 2.145963 6.159864 12.257958 3.146822 34 H 3.250979 5.040510 1.919403 8.150760 4.394053 35 H 5.092225 6.131474 3.316626 10.936887 6.147817 36 H 6.944515 8.962987 3.345285 7.701481 8.241092 37 H 6.912679 9.107573 4.065505 5.629621 8.111717 38 H 8.083594 10.306668 5.830596 3.487353 9.119163 39 H 6.614369 8.679289 4.894442 3.488307 7.477636 40 H 5.132614 7.229399 2.532397 5.639946 6.226985 41 H 4.190524 4.564296 4.939431 10.715969 4.592718 42 H 7.110793 6.237340 8.277523 14.915189 7.119306 43 H 6.700330 6.081483 7.437697 14.683021 6.966197 44 H 3.266165 3.955063 4.073607 10.944302 4.121105 45 H 2.527584 4.182785 2.756324 9.188843 3.751502 46 H 5.641510 6.970081 3.005510 9.657313 6.672236 47 H 6.642027 7.926301 3.474374 10.554392 7.748525 48 H 6.090408 6.952466 4.187072 11.338861 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976865 2.526380 1.506942 2.481672 17 C 7.239306 4.809214 4.825223 3.916772 4.664989 18 C 6.686708 4.391027 4.274905 3.672835 4.350959 19 C 10.358886 8.947560 8.922158 8.919690 9.277965 20 C 7.392098 5.362215 5.284750 4.937131 5.489379 21 C 8.368769 6.395381 6.521780 6.142926 6.775348 22 C 9.241247 7.469237 7.585886 7.340144 7.892928 23 C 9.242774 7.657927 7.619930 7.538550 7.942944 24 C 8.368317 6.821656 6.596034 6.599901 6.886221 25 C 7.400619 5.630746 5.344971 5.240327 5.575346 26 C 3.313266 2.515616 1.525463 2.537335 2.997964 27 C 3.739371 3.584010 2.536381 3.621036 3.662629 28 C 4.396822 4.719112 3.806072 4.763641 4.651828 29 C 4.696339 5.076617 4.348426 5.118542 5.091751 30 C 4.358713 4.386318 3.844262 4.417080 4.634074 31 C 3.668600 3.103781 2.557277 3.122685 3.614831 32 H 3.131498 4.464129 5.221925 6.638112 7.639217 33 H 1.080373 2.860539 3.598409 4.874905 5.922678 34 H 4.402954 2.664278 1.930553 2.481555 3.076705 35 H 4.909632 2.738041 2.163824 1.091717 2.153292 36 H 8.162171 5.770353 5.884759 4.952557 5.661503 37 H 8.609154 6.547598 6.810458 6.305234 7.047588 38 H 10.072991 8.327153 8.544872 8.268945 8.869992 39 H 8.618448 7.278208 6.937996 7.076285 7.229312 40 H 6.860639 5.149818 4.633909 4.619332 4.804903 41 H 4.035623 3.830581 2.733478 3.865120 3.816595 42 H 5.526363 6.123574 5.431235 6.168408 6.054543 43 H 4.998982 5.062658 4.689747 5.088639 5.344823 44 H 2.720013 1.089653 2.184922 2.812924 4.225006 45 H 3.297558 1.089277 2.176729 2.737805 4.183526 46 H 6.080232 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244455 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161079 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254435 5.761811 10.288131 6.767200 27 C 4.877261 7.243170 6.561537 10.529912 7.377564 28 C 6.126796 8.530547 7.910204 11.865507 8.754876 29 C 6.576019 8.989350 8.553839 12.909682 9.549053 30 C 5.870179 8.219174 7.962877 12.722575 9.092994 31 C 4.531500 6.861738 6.611892 11.479010 7.764488 32 H 6.786229 7.985470 7.083653 8.881460 7.164856 33 H 5.739793 7.647116 7.230559 11.274406 8.085666 34 H 2.440166 4.189440 3.174840 7.094354 3.780336 35 H 2.120359 4.267169 4.332009 9.797895 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932791 37 H 4.820194 2.742027 2.723897 4.581599 2.158321 38 H 6.858757 5.066115 4.644115 2.672999 3.401445 39 H 6.184532 5.870665 4.631904 2.673274 3.401507 40 H 3.784653 4.022169 2.686875 4.590108 2.148096 41 H 4.899690 7.145389 6.290316 9.774552 6.919997 42 H 7.639169 10.054616 9.629360 13.927623 10.618843 43 H 6.510983 8.775594 8.659550 13.611214 9.864636 44 H 3.387405 5.160517 5.010284 9.858596 6.122770 45 H 2.569720 3.956264 3.547278 8.105658 4.479168 46 H 2.769325 4.791371 4.198137 8.597403 5.102156 47 H 2.685117 4.464731 4.392234 9.448135 5.588233 48 H 3.436939 5.698741 5.407192 10.257769 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031667 9.070631 9.025594 7.925005 6.718406 27 C 8.702099 9.608968 9.365620 8.151582 7.069298 28 C 10.082201 10.990371 10.724506 9.489507 8.430290 29 C 10.838898 11.846022 11.706386 10.526761 9.387013 30 C 10.316519 11.422557 11.444978 10.360295 9.132853 31 C 8.963023 10.091844 10.173760 9.140345 7.882252 32 H 7.933099 8.371668 8.094752 7.336755 6.840977 33 H 9.088235 10.046458 10.107258 9.217206 8.168678 34 H 5.104754 5.995501 5.839041 4.726591 3.538844 35 H 6.797026 8.065427 8.393812 7.543031 6.170842 36 H 2.929253 4.246313 5.260326 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263444 9.056066 8.681110 7.414161 6.432777 42 H 11.915606 12.911988 12.743962 11.543905 10.425614 43 H 11.040867 12.198987 12.304972 11.266958 10.007025 44 H 7.076608 8.228809 8.539776 7.771856 6.543393 45 H 5.409845 6.502974 6.797824 6.086183 4.904926 46 H 6.455275 7.445007 7.325348 6.172334 4.940652 47 H 6.782681 7.941605 8.097415 7.135857 5.821773 48 H 7.837341 8.942434 8.944956 7.838040 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625831 5.612862 6.429520 7.189282 7.200361 33 H 3.166048 3.689815 4.094474 4.083586 3.606105 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037453 4.989202 5.046325 4.094283 36 H 7.308990 8.318831 9.600985 10.029785 9.215794 37 H 8.331409 9.142327 10.508205 11.150992 10.504453 38 H 10.045909 10.630001 12.013157 12.838778 12.368828 39 H 8.148949 8.191562 9.476938 10.606755 10.581675 40 H 5.904853 6.139096 7.478021 8.484425 8.322704 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988211 4.920620 4.975766 4.040423 45 H 3.461014 4.488534 5.708025 6.129238 5.423522 46 H 3.319638 3.649050 4.727770 5.433473 5.217277 47 H 4.007839 4.724261 5.633819 5.956970 5.404933 48 H 2.671948 3.194775 3.927333 4.236452 3.850222 31 32 33 34 35 31 C 0.000000 32 H 6.466187 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024653 4.982091 0.000000 35 H 2.827981 7.126648 4.779805 3.483582 0.000000 36 H 7.861022 8.796460 8.574204 5.230104 5.211525 37 H 9.129036 8.394191 9.261506 5.632521 6.806428 38 H 11.022685 9.124360 10.880883 7.017697 8.931495 39 H 9.437548 7.383269 9.494043 5.012705 8.081809 40 H 7.130683 6.480372 7.591281 2.756627 5.632993 41 H 3.363420 5.278906 4.253245 3.182829 4.521331 42 H 3.383811 7.967550 4.847929 6.933366 6.052491 43 H 2.132504 7.986105 4.103010 6.554082 4.562788 44 H 2.800206 5.158835 2.677563 3.644838 2.561071 45 H 4.099030 4.602617 3.783849 2.559404 3.028847 46 H 4.242164 7.415413 6.259519 2.653512 3.060121 47 H 4.428741 8.596351 6.840298 3.881577 2.514094 48 H 3.069378 7.887897 5.750520 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317034 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744377 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814943 10.099463 7.351516 5.456614 42 H 11.091052 12.233246 13.909935 11.582885 9.502765 43 H 9.723362 11.144993 13.113390 11.541163 9.239246 44 H 6.056170 7.087153 9.032606 8.286764 6.107824 45 H 4.864724 5.513085 7.318772 6.656060 4.598835 46 H 5.798917 6.885442 8.468965 6.399611 4.061903 47 H 5.351690 6.963065 8.869706 7.555553 5.164538 48 H 6.691903 8.110857 9.929644 8.105688 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974879 4.514107 0.000000 45 H 4.571363 7.187002 6.069617 1.770110 0.000000 46 H 3.490859 6.387173 6.050626 4.763285 4.411684 47 H 4.893551 6.870061 5.983107 4.908916 4.829179 48 H 3.558000 5.131497 4.544772 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4499199969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-8648.chk" B after Tr= 0.000024 0.000000 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3100. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3100. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3317 1967. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 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 -0.000000039 0.000000688 0.000000275 2 9 0.000000346 0.000001112 0.000000656 3 9 -0.000000370 0.000000367 -0.000000098 4 8 -0.000000151 -0.000000049 -0.000000132 5 7 0.000000789 -0.000000172 0.000000675 6 7 0.000000383 -0.000000509 -0.000000260 7 7 0.000001391 -0.000000142 0.000000472 8 7 -0.000000225 0.000000178 -0.000000165 9 7 -0.000000522 -0.000002192 -0.000001194 10 6 0.000000965 -0.000000922 0.000000370 11 6 0.000000594 -0.000000739 0.000000656 12 6 0.000000765 0.000000439 0.000000404 13 6 -0.000000003 0.000000395 0.000000168 14 6 -0.000000158 0.000000602 0.000000127 15 6 -0.000000620 0.000000854 -0.000000068 16 6 -0.000000039 0.000000490 0.000000196 17 6 -0.000000095 0.000000268 0.000000059 18 6 -0.000000219 -0.000000070 -0.000000135 19 6 -0.000000385 -0.000001709 -0.000000923 20 6 -0.000000193 -0.000000493 -0.000000387 21 6 -0.000000086 -0.000000726 -0.000000267 22 6 -0.000000166 -0.000001171 -0.000000579 23 6 -0.000000369 -0.000001377 -0.000000806 24 6 -0.000000481 -0.000001113 -0.000000721 25 6 -0.000000375 -0.000000710 -0.000000529 26 6 0.000000057 0.000000566 0.000000263 27 6 -0.000000173 0.000000376 0.000000066 28 6 -0.000000252 0.000000598 0.000000128 29 6 -0.000000030 0.000000932 0.000000335 30 6 0.000000129 0.000001129 0.000000534 31 6 0.000000174 0.000000943 0.000000499 32 1 0.000001076 -0.000001108 0.000000191 33 1 0.000000917 0.000000280 0.000000603 34 1 -0.000000158 -0.000000165 -0.000000108 35 1 -0.000000050 0.000000955 0.000000355 36 1 -0.000000056 0.000000212 0.000000050 37 1 0.000000034 -0.000000546 -0.000000150 38 1 -0.000000084 -0.000001303 -0.000000535 39 1 -0.000000649 -0.000001324 -0.000000946 40 1 -0.000000508 -0.000000574 -0.000000602 41 1 -0.000000307 0.000000089 -0.000000162 42 1 -0.000000085 0.000001081 0.000000392 43 1 0.000000265 0.000001422 0.000000734 44 1 0.000000637 0.000000433 0.000000603 45 1 0.000000535 0.000000054 0.000000277 46 1 -0.000000777 0.000000560 -0.000000252 47 1 -0.000000788 0.000001054 -0.000000059 48 1 -0.000000645 0.000001034 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002192 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000126 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= 2.27D-12 DEPred=-1.03D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00287 0.00364 0.00486 0.00621 0.00776 Eigenvalues --- 0.00893 0.01070 0.01339 0.01621 0.01670 Eigenvalues --- 0.01856 0.01989 0.02126 0.02132 0.02164 Eigenvalues --- 0.02179 0.02190 0.02219 0.02232 0.02239 Eigenvalues --- 0.02247 0.02248 0.02265 0.02281 0.02290 Eigenvalues --- 0.02300 0.02329 0.02351 0.02375 0.02483 Eigenvalues --- 0.02534 0.02987 0.03131 0.03443 0.04412 Eigenvalues --- 0.04901 0.05101 0.05266 0.05504 0.05562 Eigenvalues --- 0.05623 0.05979 0.06767 0.07233 0.07380 Eigenvalues --- 0.07585 0.08532 0.08610 0.09633 0.12864 Eigenvalues --- 0.15305 0.15735 0.15854 0.15973 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16014 0.16020 Eigenvalues --- 0.16037 0.16095 0.16310 0.17525 0.17877 Eigenvalues --- 0.19189 0.19749 0.21552 0.22023 0.22238 Eigenvalues --- 0.22875 0.23117 0.23494 0.23514 0.23727 Eigenvalues --- 0.24178 0.24615 0.24984 0.25006 0.25087 Eigenvalues --- 0.25400 0.25769 0.25924 0.26877 0.27857 Eigenvalues --- 0.28461 0.29571 0.29765 0.30630 0.31585 Eigenvalues --- 0.33205 0.33662 0.34477 0.34591 0.34713 Eigenvalues --- 0.34769 0.35057 0.35153 0.35353 0.35513 Eigenvalues --- 0.35545 0.35578 0.35608 0.35640 0.35733 Eigenvalues --- 0.35972 0.36055 0.36131 0.36648 0.37926 Eigenvalues --- 0.39893 0.40807 0.41336 0.42857 0.42981 Eigenvalues --- 0.43630 0.45539 0.46121 0.46303 0.47068 Eigenvalues --- 0.47187 0.47465 0.47658 0.48135 0.48365 Eigenvalues --- 0.48713 0.50179 0.51173 0.51417 0.52474 Eigenvalues --- 0.52883 0.53971 0.55834 0.56233 0.60241 Eigenvalues --- 0.66898 0.69036 1.31009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.30977141D-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= 2.87415801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 0.00000 0.00000 0.00000 3.27780 R2 3.24725 -0.00000 0.00000 -0.00000 -0.00000 3.24725 R3 2.56422 -0.00000 0.00000 0.00000 0.00000 2.56422 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65936 0.00000 0.00000 0.00000 0.00000 2.65937 R6 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 R7 2.55587 -0.00000 0.00000 -0.00000 -0.00000 2.55586 R8 2.53892 -0.00000 0.00000 -0.00000 -0.00000 2.53892 R9 2.73861 -0.00000 0.00000 -0.00000 -0.00000 2.73861 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R13 2.45794 -0.00000 0.00000 -0.00000 -0.00000 2.45794 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18719 -0.00000 0.00000 -0.00000 -0.00000 2.18719 R16 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05915 -0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R25 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R27 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70979 -0.00000 0.00000 -0.00000 -0.00000 2.70979 R33 2.64396 0.00000 0.00000 0.00000 0.00000 2.64396 R34 2.64249 -0.00000 0.00000 -0.00000 -0.00000 2.64249 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64232 -0.00000 0.00000 0.00000 0.00000 2.64232 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 -0.00000 0.00000 0.00000 0.00000 2.61468 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61331 -0.00000 0.00000 -0.00000 -0.00000 2.61331 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 2.61192 0.00000 0.00000 0.00000 0.00000 2.61192 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56251 0.00000 0.00000 -0.00000 -0.00000 1.56251 A2 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A5 2.25984 -0.00000 0.00000 -0.00000 -0.00000 2.25984 A6 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A7 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A8 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96041 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96772 -0.00000 0.00000 0.00000 0.00000 1.96772 A16 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A17 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A18 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A21 1.91519 -0.00000 0.00000 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0.00000 0.00001 0.00001 1.36678 D67 0.32609 0.00000 0.00000 0.00002 0.00002 0.32611 D68 -2.84687 -0.00000 0.00000 0.00001 0.00001 -2.84686 D69 -0.01250 -0.00000 0.00000 0.00000 0.00000 -0.01250 D70 -3.14112 0.00000 0.00000 0.00001 0.00001 -3.14111 D71 3.10690 -0.00000 0.00000 -0.00000 -0.00000 3.10690 D72 -0.02173 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84388 0.00000 0.00000 0.00004 0.00004 2.84392 D74 -0.29938 0.00000 0.00000 0.00004 0.00004 -0.29934 D75 -0.31133 0.00000 0.00000 0.00004 0.00004 -0.31129 D76 2.82860 0.00000 0.00000 0.00003 0.00003 2.82863 D77 3.12969 -0.00000 0.00000 -0.00001 -0.00001 3.12969 D78 -0.02945 -0.00000 0.00000 -0.00000 -0.00000 -0.02946 D79 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D80 3.11379 0.00000 0.00000 0.00000 0.00000 3.11379 D81 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D82 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D83 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D84 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11767 -0.00000 0.00000 -0.00000 -0.00000 -3.11767 D88 0.01491 -0.00000 0.00000 -0.00000 -0.00000 0.01491 D89 3.13848 0.00000 0.00000 0.00000 0.00000 3.13849 D90 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00588 -0.00000 0.00000 0.00000 0.00000 0.00588 D92 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D93 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D94 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D95 -0.00351 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D96 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13789 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.12677 -0.00000 0.00000 -0.00001 -0.00001 -3.12678 D102 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01496 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D105 -0.01156 0.00000 0.00000 0.00000 0.00000 -0.01155 D106 3.12685 0.00000 0.00000 0.00001 0.00001 3.12685 D107 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D112 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.703375D-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) 1.7345 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7184 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3569 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3464 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4073 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3525 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3435 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4492 -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) 1.3195 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3007 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3817 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1574 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5517 -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) 1.5632 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5255 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5352 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5069 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0917 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0913 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0918 -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) 1.434 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3991 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3983 -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) 1.3983 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0836 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3974 -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) 1.3926 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3927 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3836 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0813 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3829 -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) 1.3822 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0833 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5254 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7219 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4193 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0839 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4792 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6482 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4437 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3235 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9557 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7325 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3105 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5331 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9436 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.521 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7418 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7033 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4123 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3997 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7769 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6574 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7325 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2664 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1381 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5386 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6695 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4634 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.595 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7355 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8572 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3249 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9431 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3013 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2301 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3407 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7873 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6281 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6105 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1783 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6357 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7324 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6103 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.478 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.858 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.652 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0326 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5417 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4216 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0325 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9791 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9883 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7545 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2089 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0291 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7169 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2778 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0033 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9313 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9976 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0708 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7247 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9864 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2887 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7424 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3964 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8596 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6669 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3386 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.989 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8485 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7869 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3646 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4872 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8674 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6455 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.106 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3044 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5897 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1364 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6059 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2577 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0585 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6665 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2747 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9932 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.014 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0211 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3865 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.391 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4518 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.8627 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.881 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.1368 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0529 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.6667 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0838 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5615 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.5458 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.9765 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.3133 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.9398 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.0799 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.993 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.754 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.6138 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0067 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.587 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0415 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6279 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0736 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5282 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4269 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7758 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7472 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9403 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1403 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.3233 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.2902 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.9332 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.8839 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.5026 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3028 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8801 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.2667 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4654 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5677 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.909 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6748 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2921 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0492 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7681 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8012 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8575 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.5704 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.687 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4708 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6458 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.7005 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1829 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5092 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4882 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7353 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3331 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6459 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4224 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4911 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5299 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2466 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.7559 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.0422 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -99.8912 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.3106 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.6849 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1133 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7159 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9726 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0121 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2445 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.9445 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.151 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.8359 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0686 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.318 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6877 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5875 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.4069 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5012 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0431 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4053 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9496 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3766 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8603 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6295 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8543 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.822 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0221 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3368 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4631 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9987 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1944 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2015 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9942 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0157 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5579 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.788 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2458 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1512 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8573 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0112 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9802 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6619 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1554 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8092 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0081 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9585 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0225 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0501 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9689 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9672 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0303 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0137 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9887 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0056 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.969 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9919 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0335 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8029 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0167 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2218 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9585 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926437 6.673793 2 9 0 -1.988856 10.819391 2.821667 3 9 0 2.368161 9.375500 -0.054385 4 8 0 1.084416 8.418270 4.470434 5 7 0 1.125774 11.197751 5.089112 6 7 0 2.143730 10.918684 5.934782 7 7 0 2.701431 12.623938 4.566425 8 7 0 -0.492437 7.381492 6.490001 9 7 0 3.769473 4.254674 11.989872 10 6 0 3.060353 11.797181 5.582714 11 6 0 1.479447 12.213714 4.284230 12 6 0 -0.101784 10.427958 5.116085 13 6 0 -0.055052 9.191341 4.179922 14 6 0 -1.351271 8.339405 4.374015 15 6 0 -1.369230 7.118132 3.444035 16 6 0 -1.478483 7.879635 5.803457 17 6 0 -2.193901 7.228575 8.034224 18 6 0 -0.874597 7.012627 7.765499 19 6 0 2.985458 4.722422 11.278440 20 6 0 0.120966 6.429658 8.682222 21 6 0 -0.114463 6.371247 10.060156 22 6 0 0.818252 5.809942 10.914100 23 6 0 2.013893 5.301713 10.397124 24 6 0 2.264364 5.361649 9.023622 25 6 0 1.322389 5.922132 8.177876 26 6 0 0.070071 9.649267 2.730203 27 6 0 1.179242 9.294628 1.966536 28 6 0 1.283838 9.733959 0.658683 29 6 0 0.321198 10.524514 0.058042 30 6 0 -0.790605 10.885545 0.808426 31 6 0 -0.892532 10.445718 2.114775 32 1 0 4.019143 11.848617 6.079482 33 1 0 0.823869 12.619178 3.527247 34 1 0 0.912123 7.972860 5.323124 35 1 0 -2.207684 8.975042 4.140846 36 1 0 -2.744170 7.002764 8.934831 37 1 0 -1.027526 6.782029 10.475306 38 1 0 0.628935 5.770775 11.980353 39 1 0 3.191586 4.967399 8.624407 40 1 0 1.511092 5.963215 7.112414 41 1 0 1.954126 8.677053 2.399301 42 1 0 0.441639 10.846948 -0.968920 43 1 0 -1.578959 11.502570 0.394468 44 1 0 -0.929820 11.080969 4.841718 45 1 0 -0.239764 10.104707 6.147101 46 1 0 -0.487248 6.499168 3.616924 47 1 0 -2.260342 6.514485 3.627470 48 1 0 -1.377476 7.428135 2.397801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918000 0.000000 3 F 8.714985 5.416649 0.000000 4 O 4.647683 4.234244 4.799820 0.000000 5 N 5.482219 3.871096 5.596399 2.847804 0.000000 6 N 5.977718 5.174903 6.188854 3.085212 1.352506 7 N 7.665828 5.319715 5.658207 4.506839 2.188586 8 N 2.551354 5.245484 7.415394 2.764060 4.375492 9 N 9.341984 12.661353 13.162472 9.004833 10.139820 10 C 7.255092 5.837291 6.174185 4.069217 2.084599 11 C 6.630289 4.014019 5.260119 3.820486 1.343540 12 C 4.117938 2.996434 5.825981 2.421318 1.449210 13 C 4.045213 2.869670 4.882134 1.407275 2.499331 14 C 2.847136 2.994434 5.875235 2.438870 3.849319 15 C 3.697736 3.804024 5.594885 2.960445 5.057135 16 C 1.734535 4.218260 7.165793 2.938628 4.278123 17 C 1.718370 6.332990 9.531385 4.986316 5.953847 18 C 2.540022 6.338336 8.789154 4.083016 5.355352 19 C 8.187359 11.551357 12.266422 7.976353 9.148557 20 C 3.984786 7.620185 9.489793 4.756256 6.054320 21 C 4.699644 8.700291 10.839414 6.072282 7.038794 22 C 6.072253 9.922797 11.637142 6.956655 7.940626 23 C 6.758154 10.190894 11.222980 6.760364 7.982920 24 C 6.291547 9.291990 9.926328 5.609522 7.129996 25 C 4.977344 7.977247 8.988299 4.475765 6.116476 26 C 5.273667 2.369966 3.620786 2.360646 3.012766 27 C 6.427593 3.618425 2.346101 2.654525 3.657215 28 C 7.590325 4.070281 1.346371 4.037357 4.668659 29 C 7.836052 3.613990 2.350091 4.948532 5.139286 30 C 6.924168 2.343784 3.605895 4.797233 4.700452 31 C 5.610805 1.356928 4.059894 3.683476 3.672300 32 H 8.043538 6.911491 6.816625 4.792591 3.126666 33 H 6.810121 3.412989 5.072905 4.313364 2.133313 34 H 4.118315 4.772390 5.745002 0.977321 3.240421 35 H 2.847627 2.278101 6.220826 3.355078 4.117230 36 H 2.453610 7.246235 10.609986 6.049180 6.882147 37 H 4.423349 8.706471 11.363589 6.572372 7.290157 38 H 6.768852 10.780672 12.682818 7.975938 8.785677 39 H 7.115208 9.734197 9.768870 5.796910 7.455413 40 H 4.919322 7.364957 7.983813 3.631723 5.625175 41 H 6.569767 4.507229 2.584536 2.261185 3.778250 42 H 8.867652 4.502956 2.590950 5.991512 6.106624 43 H 7.360456 2.554612 4.506179 5.763676 5.426617 44 H 4.183675 2.295776 6.144683 3.359310 2.073718 45 H 3.538489 3.824737 6.766938 2.721899 2.044207 46 H 4.193570 4.642369 5.468560 2.623273 5.181299 47 H 3.433498 4.388079 6.569969 3.939847 5.961137 48 H 4.592876 3.471897 4.882134 3.367059 5.264923 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446277 6.433054 0.000000 9 N 9.149655 11.238010 7.628201 0.000000 10 C 1.317537 1.358380 5.739668 9.921892 0.000000 11 C 2.200613 1.319532 5.666050 11.312271 2.087780 12 C 2.439962 3.603120 3.364700 10.017236 3.477301 13 C 3.301195 4.419310 2.967040 9.999650 4.296972 14 C 4.615594 5.900732 2.476407 10.045313 5.734073 15 C 5.743598 6.938584 3.180572 10.374825 6.788862 16 C 4.730063 6.442852 1.300684 8.885557 5.999744 17 C 6.069564 8.068448 2.302822 7.749391 7.381683 18 C 5.264894 7.383012 1.381667 6.857042 6.568130 19 C 8.225379 10.371392 6.488108 1.157412 9.082903 20 C 5.638382 7.871956 2.467404 5.383559 6.859828 21 C 6.541967 8.786723 3.729540 4.825831 7.718011 22 C 7.256014 9.501046 4.874456 3.505118 8.324525 23 C 7.174937 9.385347 5.086529 2.591370 8.152590 24 C 6.358941 8.532203 4.254286 3.505622 7.340948 25 C 5.538195 7.736831 2.876151 4.827002 6.653690 26 C 4.022538 4.375436 4.426658 11.337048 4.657482 27 C 4.394858 4.490077 5.188096 11.514240 4.783105 28 C 5.475419 5.062806 6.534028 12.829528 5.626631 29 C 6.165474 5.513494 7.204907 13.912946 6.296400 30 C 5.906856 5.416538 6.681885 13.776338 6.201192 31 C 4.902554 4.865367 5.356506 12.553121 5.429396 32 H 2.098305 2.151006 6.362239 9.626163 1.081065 33 H 3.229542 2.145963 6.159864 12.257958 3.146822 34 H 3.250979 5.040510 1.919403 8.150760 4.394053 35 H 5.092225 6.131474 3.316626 10.936887 6.147817 36 H 6.944515 8.962987 3.345285 7.701481 8.241092 37 H 6.912679 9.107573 4.065505 5.629621 8.111717 38 H 8.083594 10.306668 5.830596 3.487353 9.119163 39 H 6.614369 8.679289 4.894442 3.488307 7.477636 40 H 5.132614 7.229399 2.532397 5.639946 6.226985 41 H 4.190524 4.564296 4.939431 10.715969 4.592718 42 H 7.110793 6.237340 8.277523 14.915189 7.119306 43 H 6.700330 6.081483 7.437697 14.683021 6.966197 44 H 3.266165 3.955063 4.073607 10.944302 4.121105 45 H 2.527584 4.182785 2.756324 9.188843 3.751502 46 H 5.641510 6.970081 3.005510 9.657313 6.672236 47 H 6.642027 7.926301 3.474374 10.554392 7.748525 48 H 6.090408 6.952466 4.187072 11.338861 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526104 0.000000 13 C 3.391210 1.551710 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535153 0.000000 16 C 5.462750 2.976865 2.526380 1.506942 2.481672 17 C 7.239306 4.809214 4.825223 3.916772 4.664989 18 C 6.686708 4.391027 4.274905 3.672835 4.350959 19 C 10.358886 8.947560 8.922158 8.919690 9.277965 20 C 7.392098 5.362215 5.284750 4.937131 5.489379 21 C 8.368769 6.395381 6.521780 6.142926 6.775348 22 C 9.241247 7.469237 7.585886 7.340144 7.892928 23 C 9.242774 7.657927 7.619930 7.538550 7.942944 24 C 8.368317 6.821656 6.596034 6.599901 6.886221 25 C 7.400619 5.630746 5.344971 5.240327 5.575346 26 C 3.313266 2.515616 1.525463 2.537335 2.997964 27 C 3.739371 3.584010 2.536381 3.621036 3.662629 28 C 4.396822 4.719112 3.806072 4.763641 4.651828 29 C 4.696339 5.076617 4.348426 5.118542 5.091751 30 C 4.358713 4.386318 3.844262 4.417080 4.634074 31 C 3.668600 3.103781 2.557277 3.122685 3.614831 32 H 3.131498 4.464129 5.221925 6.638112 7.639217 33 H 1.080373 2.860539 3.598409 4.874905 5.922678 34 H 4.402954 2.664278 1.930553 2.481555 3.076705 35 H 4.909632 2.738041 2.163824 1.091717 2.153292 36 H 8.162171 5.770353 5.884759 4.952557 5.661503 37 H 8.609154 6.547598 6.810458 6.305234 7.047588 38 H 10.072991 8.327153 8.544872 8.268945 8.869992 39 H 8.618448 7.278208 6.937996 7.076285 7.229312 40 H 6.860639 5.149818 4.633909 4.619332 4.804903 41 H 4.035623 3.830581 2.733478 3.865120 3.816595 42 H 5.526363 6.123574 5.431235 6.168408 6.054543 43 H 4.998982 5.062658 4.689747 5.088639 5.344823 44 H 2.720013 1.089653 2.184922 2.812924 4.225006 45 H 3.297558 1.089277 2.176729 2.737805 4.183526 46 H 6.080232 4.222730 2.784161 2.169376 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244455 2.834371 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431466 0.000000 18 C 2.228451 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598328 2.533137 1.473560 4.226147 0.000000 21 C 4.717550 3.027123 2.500925 3.716497 1.399122 22 C 5.973048 4.402189 3.771721 2.451984 2.418994 23 C 6.320139 5.196309 4.265683 1.433958 2.792189 24 C 5.542439 4.933604 3.763201 2.452099 2.418956 25 C 4.161079 3.753895 2.487164 3.717337 1.398343 26 C 3.869690 6.254435 5.761811 10.288131 6.767200 27 C 4.877261 7.243170 6.561537 10.529912 7.377564 28 C 6.126796 8.530547 7.910204 11.865507 8.754876 29 C 6.576019 8.989350 8.553839 12.909682 9.549053 30 C 5.870179 8.219174 7.962877 12.722575 9.092994 31 C 4.531500 6.861738 6.611892 11.479010 7.764488 32 H 6.786229 7.985470 7.083653 8.881460 7.164856 33 H 5.739793 7.647116 7.230559 11.274406 8.085666 34 H 2.440166 4.189440 3.174840 7.094354 3.780336 35 H 2.120359 4.267169 4.332009 9.797895 5.703130 36 H 3.489466 1.079296 2.205161 6.597052 2.932791 37 H 4.820194 2.742027 2.723897 4.581599 2.158321 38 H 6.858757 5.066115 4.644115 2.672999 3.401445 39 H 6.184532 5.870665 4.631904 2.673274 3.401507 40 H 3.784653 4.022169 2.686875 4.590108 2.148096 41 H 4.899690 7.145389 6.290316 9.774552 6.919997 42 H 7.639169 10.054616 9.629360 13.927623 10.618843 43 H 6.510983 8.775594 8.659550 13.611214 9.864636 44 H 3.387405 5.160517 5.010284 9.858596 6.122770 45 H 2.569720 3.956264 3.547278 8.105658 4.479168 46 H 2.769325 4.791371 4.198137 8.597403 5.102156 47 H 2.685117 4.464731 4.392234 9.448135 5.588233 48 H 3.436939 5.698741 5.407192 10.257769 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784332 2.422005 1.397439 0.000000 25 C 2.410233 2.784539 2.405859 1.384465 0.000000 26 C 8.031667 9.070631 9.025594 7.925005 6.718406 27 C 8.702099 9.608968 9.365620 8.151582 7.069298 28 C 10.082201 10.990371 10.724506 9.489507 8.430290 29 C 10.838898 11.846022 11.706386 10.526761 9.387013 30 C 10.316519 11.422557 11.444978 10.360295 9.132853 31 C 8.963023 10.091844 10.173760 9.140345 7.882252 32 H 7.933099 8.371668 8.094752 7.336755 6.840977 33 H 9.088235 10.046458 10.107258 9.217206 8.168678 34 H 5.104754 5.995501 5.839041 4.726591 3.538844 35 H 6.797026 8.065427 8.393812 7.543031 6.170842 36 H 2.929253 4.246313 5.260326 5.271294 4.275236 37 H 1.083871 2.131758 3.383442 3.867997 3.397014 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083766 2.145880 40 H 3.390885 3.867342 3.388173 2.140565 1.082823 41 H 8.263444 9.056066 8.681110 7.414161 6.432777 42 H 11.915606 12.911988 12.743962 11.543905 10.425614 43 H 11.040867 12.198987 12.304972 11.266958 10.007025 44 H 7.076608 8.228809 8.539776 7.771856 6.543393 45 H 5.409845 6.502974 6.797824 6.086183 4.904926 46 H 6.455275 7.445007 7.325348 6.172334 4.940652 47 H 6.782681 7.941605 8.097415 7.135857 5.821773 48 H 7.837341 8.942434 8.944956 7.838040 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392557 0.000000 28 C 2.402415 1.383629 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784336 2.377369 1.389073 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625831 5.612862 6.429520 7.189282 7.200361 33 H 3.166048 3.689815 4.094474 4.083586 3.606105 34 H 3.200411 3.617335 4.999666 5.880580 5.636090 35 H 2.762727 4.037453 4.989202 5.046325 4.094283 36 H 7.308990 8.318831 9.600985 10.029785 9.215794 37 H 8.331409 9.142327 10.508205 11.150992 10.504453 38 H 10.045909 10.630001 12.013157 12.838778 12.368828 39 H 8.148949 8.191562 9.476938 10.606755 10.581675 40 H 5.904853 6.139096 7.478021 8.484425 8.322704 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083321 44 H 2.740082 3.988211 4.920620 4.975766 4.040423 45 H 3.461014 4.488534 5.708025 6.129238 5.423522 46 H 3.319638 3.649050 4.727770 5.433473 5.217277 47 H 4.007839 4.724261 5.633819 5.956970 5.404933 48 H 2.671948 3.194775 3.927333 4.236452 3.850222 31 32 33 34 35 31 C 0.000000 32 H 6.466187 0.000000 33 H 3.108863 4.161423 0.000000 34 H 4.434559 5.024653 4.982091 0.000000 35 H 2.827981 7.126648 4.779805 3.483582 0.000000 36 H 7.861022 8.796460 8.574204 5.230104 5.211525 37 H 9.129036 8.394191 9.261506 5.632521 6.806428 38 H 11.022685 9.124360 10.880883 7.017697 8.931495 39 H 9.437548 7.383269 9.494043 5.012705 8.081809 40 H 7.130683 6.480372 7.591281 2.756627 5.632993 41 H 3.363420 5.278906 4.253245 3.182829 4.521331 42 H 3.383811 7.967550 4.847929 6.933366 6.052491 43 H 2.132504 7.986105 4.103010 6.554082 4.562788 44 H 2.800206 5.158835 2.677563 3.644838 2.561071 45 H 4.099030 4.602617 3.783849 2.559404 3.028847 46 H 4.242164 7.415413 6.259519 2.653512 3.060121 47 H 4.428741 8.596351 6.840298 3.881577 2.514094 48 H 3.069378 7.887897 5.750520 3.754532 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317034 0.000000 38 H 4.708591 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744377 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814943 10.099463 7.351516 5.456614 42 H 11.091052 12.233246 13.909935 11.582885 9.502765 43 H 9.723362 11.144993 13.113390 11.541163 9.239246 44 H 6.056170 7.087153 9.032606 8.286764 6.107824 45 H 4.864724 5.513085 7.318772 6.656060 4.598835 46 H 5.798917 6.885442 8.468965 6.399611 4.061903 47 H 5.351690 6.963065 8.869706 7.555553 5.164538 48 H 6.691903 8.110857 9.929644 8.105688 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974879 4.514107 0.000000 45 H 4.571363 7.187002 6.069617 1.770110 0.000000 46 H 3.490859 6.387173 6.050626 4.763285 4.411684 47 H 4.893551 6.870061 5.983107 4.908916 4.829179 48 H 3.558000 5.131497 4.544772 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298968 0.0724519 0.0654894 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00279 -24.79608 -24.78356 -19.22162 -14.49949 Alpha occ. eigenvalues -- -14.43329 -14.42988 -14.41839 -14.40116 -10.35608 Alpha occ. eigenvalues -- -10.35229 -10.34725 -10.34679 -10.32957 -10.31674 Alpha occ. eigenvalues -- -10.31581 -10.31238 -10.31080 -10.30835 -10.30494 Alpha occ. eigenvalues -- -10.29846 -10.29270 -10.29174 -10.29035 -10.28988 Alpha occ. eigenvalues -- -10.28341 -10.28246 -10.28102 -10.27987 -10.27738 Alpha occ. eigenvalues -- -10.25687 -8.06521 -6.03008 -6.02614 -6.02329 Alpha occ. eigenvalues -- -1.31230 -1.30322 -1.16898 -1.11932 -1.07135 Alpha occ. eigenvalues -- -1.00006 -0.99008 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0.002531 0.000080 -0.000049 -0.000036 35 H 0.000002 0.000961 0.000119 0.004908 -0.003219 -0.003417 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 0.000072 0.000003 0.000002 42 H -0.005397 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550445 0.000002 -0.000000 0.000000 -0.000000 0.000000 44 H 0.000002 0.548923 -0.021046 -0.000013 -0.000001 -0.000007 45 H -0.000000 -0.021046 0.544345 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.570169 -0.027564 -0.026119 47 H -0.000000 -0.000001 -0.000003 -0.027564 0.575881 -0.026603 48 H 0.000000 -0.000007 -0.000003 -0.026119 -0.026603 0.569751 Mulliken charges: 1 1 S 0.288906 2 F -0.297868 3 F -0.302337 4 O -0.599769 5 N -0.258616 6 N -0.291265 7 N -0.502384 8 N -0.515497 9 N -0.500075 10 C 0.196569 11 C 0.271981 12 C -0.070544 13 C 0.266186 14 C -0.126123 15 C -0.309303 16 C 0.090162 17 C -0.344003 18 C 0.256597 19 C 0.235169 20 C 0.096327 21 C -0.134204 22 C -0.092763 23 C 0.078291 24 C -0.089263 25 C -0.125701 26 C -0.010894 27 C -0.162570 28 C 0.343667 29 C -0.147092 30 C -0.138825 31 C 0.305208 32 H 0.132502 33 H 0.160040 34 H 0.340004 35 H 0.136981 36 H 0.177510 37 H 0.128468 38 H 0.140481 39 H 0.139715 40 H 0.133660 41 H 0.141170 42 H 0.136759 43 H 0.139557 44 H 0.153887 45 H 0.153626 46 H 0.126770 47 H 0.123204 48 H 0.125701 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288906 2 F -0.297868 3 F -0.302337 4 O -0.259765 5 N -0.258616 6 N -0.291265 7 N -0.502384 8 N -0.515497 9 N -0.500075 10 C 0.329070 11 C 0.432020 12 C 0.236969 13 C 0.266186 14 C 0.010858 15 C 0.066373 16 C 0.090162 17 C -0.166494 18 C 0.256597 19 C 0.235169 20 C 0.096327 21 C -0.005736 22 C 0.047718 23 C 0.078291 24 C 0.050452 25 C 0.007959 26 C -0.010894 27 C -0.021399 28 C 0.343667 29 C -0.010333 30 C 0.000732 31 C 0.305208 Electronic spatial extent (au): = 99901.9133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3544 Y= 0.6106 Z= -2.9198 Tot= 11.7397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.0535 YY= -194.1763 ZZ= -228.1501 XY= -92.8787 XZ= -85.5070 YZ= -6.4760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4065 YY= 13.2836 ZZ= -20.6901 XY= -92.8787 XZ= -85.5070 YZ= -6.4760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.4646 YYY= -5049.0417 ZZZ= -3838.2136 XYY= -962.9064 XXY= -1669.5510 XXZ= -1204.5183 XZZ= -952.4043 YZZ= -1538.1331 YYZ= -1193.1835 XYZ= -535.8045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4074.2752 YYYY= -92594.8048 ZZZZ= -58037.0792 XXXY= -2155.3619 XXXZ= -2759.0682 YYYX= -11294.2268 YYYZ= -26934.6405 ZZZX= -11885.0429 ZZZY= -23632.6129 XXYY= -16043.0416 XXZZ= -10793.2570 YYZZ= -21460.5103 XXYZ= -8411.2621 YYXZ= -4772.1442 ZZXY= -5159.9871 N-N= 3.121449919997D+03 E-N=-1.044330640057D+04 KE= 1.781592096494D+03 THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 14 03:43:35 2024. Job cpu time: 2 days 9 hours 4 minutes 50.8 seconds. Elapsed time: 0 days 14 hours 17 minutes 8.5 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1